After running the script for frequency calculations, I am getting two imaginary frequencies , -6176.8981 and -18.2734 for the hydrogen atom abstraction reaction. It should be close to 3200 (C-H), but this value of -6176.8981 is very high. What can be done to correct this value?
****** 2 imaginary frequencies (negative signs) ******
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harmonic frequencies (cm**-1) and normalised normal coordinates
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1 2 3 4 5 6 7 8 9
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frequencies ---- -6176.8981 -18.2734 24.3326 33.3722 52.6735 64.7578 68.0169 72.9422 78.0245
================================================================================
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thermochemical analysis
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Temperature 300.000 Kelvin
0 lowest Modes skipped and 2 Modes imaginary
Mode cm-1 Vib.T.(K) ZPE (H) Vib. Ene.(H) - T*S (H)
3 24.333 35.009 0.0000554338 0.0008956887 -0.0029914429
4 33.372 48.015 0.0000760274 0.0008760443 -0.0026917936
5 52.674 75.785 0.0001199991 0.0008350924 -0.0022597117
6 64.758 93.172 0.0001475290 0.0008101397 -0.0020647756
7 68.017 97.861 0.0001549540 0.0008035001 -0.0020185175
8 72.942 104.947 0.0001661747 0.0007935389 -0.0019527271
9 78.024 112.260 0.0001777528 0.0007833518 -0.0018894313
10 96.338 138.609 0.0002194740 0.0007474113 -0.0016920058
11 105.061 151.159 0.0002393462 0.0007307134 -0.0016112396
12 106.550 153.302 0.0002427392 0.0007278895 -0.0015981496
13 112.586 161.986 0.0002564895 0.0007165257 -0.0015469899
14 120.618 173.542 0.0002747878 0.0007016031 -0.0014832001
15 128.125 184.343 0.0002918904 0.0006878610 -0.0014275074
16 132.450 190.566 0.0003017431 0.0006800341 -0.0013969745
17 136.499 196.392 0.0003109687 0.0006727647 -0.0013693341
18 144.362 207.704 0.0003288799 0.0006588147 -0.0013180968
19 149.106 214.531 0.0003396893 0.0006504998 -0.0012886108
20 154.319 222.031 0.0003515656 0.0006414540 -0.0012573654
21 158.361 227.845 0.0003607723 0.0006345061 -0.0012339250
22 160.022 230.236 0.0003645580 0.0006316654 -0.0012244756
23 170.231 244.925 0.0003878156 0.0006144217 -0.0011686966
24 182.560 262.663 0.0004159030 0.0005940703 -0.0011060899
25 183.223 263.617 0.0004174131 0.0005929907 -0.0011028591
26 193.295 278.108 0.0004403588 0.0005767683 -0.0010553354
27 203.965 293.460 0.0004646661 0.0005599532 -0.0010079803
28 208.570 300.085 0.0004751565 0.0005528129 -0.0009884185
29 213.750 307.538 0.0004869577 0.0005448640 -0.0009670047
30 216.636 311.690 0.0004935324 0.0005404738 -0.0009553366
31 218.874 314.910 0.0004986308 0.0005370881 -0.0009464136
32 229.013 329.498 0.0005217297 0.0005219532 -0.0009072987
33 240.506 346.034 0.0005479129 0.0005051990 -0.0008653949
34 245.820 353.679 0.0005600186 0.0004975958 -0.0008468341
35 255.614 367.771 0.0005823314 0.0004838162 -0.0008138820
36 259.280 373.045 0.0005906826 0.0004787364 -0.0008019492
37 268.560 386.398 0.0006118248 0.0004660637 -0.0007726630
38 278.140 400.181 0.0006336492 0.0004532615 -0.0007437494
39 281.553 405.091 0.0006414246 0.0004487684 -0.0007337556
40 285.630 410.957 0.0006507129 0.0004434476 -0.0007220212
41 289.230 416.136 0.0006589135 0.0004387917 -0.0007118408
42 297.911 428.627 0.0006786912 0.0004277232 -0.0006879589
43 304.445 438.027 0.0006935761 0.0004195413 -0.0006705863
44 309.214 444.889 0.0007044409 0.0004136488 -0.0006582185
45 310.499 446.739 0.0007073692 0.0004120721 -0.0006549291
46 315.787 454.347 0.0007194167 0.0004056361 -0.0006415883
47 326.361 469.560 0.0007435053 0.0003930110 -0.0006158112
48 331.497 476.950 0.0007552064 0.0003869943 -0.0006037045
49 336.921 484.753 0.0007675623 0.0003807223 -0.0005912030
50 359.423 517.129 0.0008188256 0.0003555798 -0.0005422578
51 364.420 524.319 0.0008302103 0.0003501852 -0.0005319906
52 375.622 540.435 0.0008557294 0.0003383378 -0.0005097205
53 382.545 550.396 0.0008715007 0.0003311830 -0.0004964522
54 395.836 569.519 0.0009017809 0.0003177978 -0.0004719841
55 399.804 575.228 0.0009108200 0.0003138906 -0.0004649268
56 413.534 594.983 0.0009421005 0.0003006778 -0.0004413380
57 419.896 604.135 0.0009565923 0.0002947164 -0.0004308322
58 426.474 613.600 0.0009715786 0.0002886564 -0.0004202381
59 430.569 619.492 0.0009809079 0.0002849373 -0.0004137781
60 439.139 631.823 0.0010004331 0.0002772842 -0.0004005845
61 444.249 639.175 0.0010120744 0.0002728046 -0.0003929229
62 446.788 642.827 0.0010178573 0.0002706023 -0.0003891725
63 448.406 645.156 0.0010215441 0.0002692061 -0.0003868004
64 457.287 657.934 0.0010417774 0.0002616522 -0.0003740408
65 460.736 662.896 0.0010496347 0.0002587678 -0.0003692012
66 465.554 669.827 0.0010606096 0.0002547844 -0.0003625469
67 478.770 688.843 0.0010907190 0.0002441238 -0.0003449035
68 486.156 699.470 0.0011075454 0.0002383345 -0.0003354212
69 491.642 707.362 0.0011200421 0.0002341116 -0.0003285479
70 503.906 725.007 0.0011479821 0.0002249025 -0.0003136840
71 515.241 741.315 0.0011738043 0.0002166714 -0.0003005419
72 527.604 759.104 0.0012019713 0.0002079919 -0.0002868276
73 530.007 762.561 0.0012074442 0.0002063410 -0.0002842355
74 530.972 763.950 0.0012096442 0.0002056806 -0.0002832001
75 533.286 767.279 0.0012149160 0.0002041055 -0.0002807340
76 539.799 776.650 0.0012297533 0.0001997289 -0.0002739065
77 547.617 787.898 0.0012475636 0.0001945837 -0.0002659264
78 558.776 803.953 0.0012729856 0.0001874406 -0.0002549302
79 567.456 816.441 0.0012927593 0.0001820446 -0.0002466867
80 580.065 834.583 0.0013214853 0.0001744491 -0.0002351740
81 583.917 840.125 0.0013302606 0.0001721852 -0.0002317630
82 593.196 853.475 0.0013513990 0.0001668380 -0.0002237435
83 595.144 856.279 0.0013558384 0.0001657339 -0.0002220940
84 598.549 861.178 0.0013635953 0.0001638201 -0.0002192402
85 617.562 888.533 0.0014069094 0.0001534899 -0.0002039495
86 622.212 895.223 0.0014175024 0.0001510535 -0.0002003709
87 635.295 914.047 0.0014473094 0.0001443816 -0.0001906252
88 640.203 921.109 0.0014584907 0.0001419475 -0.0001870894
89 647.722 931.926 0.0014756190 0.0001382900 -0.0001817960
90 657.264 945.655 0.0014973567 0.0001337700 -0.0001752867
91 666.430 958.843 0.0015182400 0.0001295530 -0.0001692462
92 690.231 993.087 0.0015724619 0.0001191571 -0.0001544879
93 699.488 1006.406 0.0015935512 0.0001153216 -0.0001490905
94 727.300 1046.421 0.0016569103 0.0001044622 -0.0001339482
95 735.123 1057.677 0.0016747340 0.0001015796 -0.0001299634
96 744.132 1070.638 0.0016952568 0.0000983505 -0.0001255168
97 745.431 1072.507 0.0016982164 0.0000978926 -0.0001248878
98 755.094 1086.411 0.0017202307 0.0000945475 -0.0001203035
99 763.019 1097.814 0.0017382863 0.0000918824 -0.0001166651
100 779.344 1121.301 0.0017754766 0.0000866086 -0.0001095023
101 787.938 1133.666 0.0017950553 0.0000839453 -0.0001059038
102 790.562 1137.441 0.0018010330 0.0000831472 -0.0001048280
103 792.988 1140.932 0.0018065600 0.0000824156 -0.0001038428
104 811.358 1167.362 0.0018484103 0.0000770653 -0.0000966667
105 814.434 1171.787 0.0018554161 0.0000762016 -0.0000955131
106 816.911 1175.352 0.0018610609 0.0000755122 -0.0000945932
107 819.534 1179.126 0.0018670365 0.0000747887 -0.0000936288
108 846.006 1217.212 0.0019273430 0.0000678376 -0.0000844118
109 859.709 1236.928 0.0019585615 0.0000644794 -0.0000799907
110 870.864 1252.977 0.0019839736 0.0000618606 -0.0000765576
111 874.517 1258.233 0.0019922956 0.0000610247 -0.0000754645
112 876.112 1260.529 0.0019959308 0.0000606629 -0.0000749918
113 884.352 1272.383 0.0020147014 0.0000588263 -0.0000725960
114 891.791 1283.086 0.0020316486 0.0000572128 -0.0000704965
115 899.155 1293.682 0.0020484255 0.0000556563 -0.0000684759
116 899.455 1294.113 0.0020491085 0.0000555938 -0.0000683948
117 905.388 1302.650 0.0020626258 0.0000543698 -0.0000668094
118 907.600 1305.832 0.0020676638 0.0000539201 -0.0000662276
119 915.112 1316.641 0.0020847794 0.0000524183 -0.0000642875
120 922.702 1327.561 0.0021020701 0.0000509409 -0.0000623832
121 930.812 1339.229 0.0021205457 0.0000494054 -0.0000604088
122 938.893 1350.856 0.0021389551 0.0000479187 -0.0000585015
123 949.301 1365.831 0.0021626669 0.0000460657 -0.0000561304
124 959.191 1380.060 0.0021851973 0.0000443676 -0.0000539637
125 962.012 1384.119 0.0021916248 0.0000438941 -0.0000533605
126 978.788 1408.257 0.0022298441 0.0000411752 -0.0000499065
127 999.527 1438.095 0.0022770904 0.0000380335 -0.0000459347
128 1010.682 1454.145 0.0023025039 0.0000364387 -0.0000439267
129 1012.818 1457.217 0.0023073683 0.0000361408 -0.0000435522
130 1015.174 1460.607 0.0023127365 0.0000358146 -0.0000431424
131 1020.870 1468.803 0.0023257139 0.0000350377 -0.0000421672
132 1024.476 1473.990 0.0023339270 0.0000345542 -0.0000415611
133 1026.738 1477.245 0.0023390807 0.0000342541 -0.0000411851
134 1032.347 1485.315 0.0023518594 0.0000335206 -0.0000402669
135 1036.055 1490.650 0.0023603061 0.0000330439 -0.0000396710
136 1041.386 1498.321 0.0023724529 0.0000323697 -0.0000388289
137 1050.726 1511.759 0.0023937302 0.0000312200 -0.0000373954
138 1052.153 1513.812 0.0023969811 0.0000310478 -0.0000371809
139 1054.159 1516.698 0.0024015505 0.0000308073 -0.0000368815
140 1057.872 1522.040 0.0024100105 0.0000303667 -0.0000363333
141 1067.980 1536.583 0.0024330378 0.0000291974 -0.0000348809
142 1071.910 1542.238 0.0024419912 0.0000287545 -0.0000343315
143 1080.494 1554.587 0.0024615456 0.0000278092 -0.0000331606
144 1081.529 1556.077 0.0024639044 0.0000276972 -0.0000330220
145 1083.249 1558.552 0.0024678233 0.0000275120 -0.0000327930
146 1085.405 1561.654 0.0024727351 0.0000272817 -0.0000325082
147 1091.652 1570.642 0.0024869668 0.0000266245 -0.0000316963
148 1091.801 1570.856 0.0024873055 0.0000266090 -0.0000316772
149 1092.336 1571.627 0.0024885256 0.0000265534 -0.0000316086
150 1101.134 1584.285 0.0025085687 0.0000256557 -0.0000305015
151 1104.494 1589.118 0.0025162221 0.0000253206 -0.0000300887
152 1109.170 1595.846 0.0025268747 0.0000248612 -0.0000295233
153 1122.783 1615.433 0.0025578888 0.0000235683 -0.0000279351
154 1123.461 1616.408 0.0025594331 0.0000235057 -0.0000278583
155 1134.184 1631.836 0.0025838609 0.0000225354 -0.0000266693
156 1139.121 1638.939 0.0025951090 0.0000221016 -0.0000261386
157 1146.714 1649.864 0.0026124073 0.0000214500 -0.0000253423
158 1153.212 1659.213 0.0026272110 0.0000209070 -0.0000246797
159 1162.853 1673.084 0.0026491735 0.0000201257 -0.0000237275
160 1168.331 1680.965 0.0026616529 0.0000196942 -0.0000232025
161 1177.766 1694.541 0.0026831494 0.0000189718 -0.0000223246
162 1192.257 1715.389 0.0027161605 0.0000179116 -0.0000210390
163 1197.062 1722.303 0.0027271070 0.0000175728 -0.0000206288
164 1198.859 1724.889 0.0027312024 0.0000174476 -0.0000204773
165 1200.906 1727.834 0.0027358662 0.0000173061 -0.0000203062
166 1206.468 1735.837 0.0027485369 0.0000169272 -0.0000198482
167 1208.290 1738.457 0.0027526865 0.0000168049 -0.0000197004
168 1215.486 1748.811 0.0027690801 0.0000163298 -0.0000191270
169 1249.615 1797.915 0.0028468321 0.0000142472 -0.0000166215
170 1260.742 1813.924 0.0028721810 0.0000136253 -0.0000158761
171 1271.671 1829.649 0.0028970797 0.0000130400 -0.0000151758
172 1272.350 1830.626 0.0028986273 0.0000130045 -0.0000151332
173 1280.133 1841.824 0.0029163582 0.0000126036 -0.0000146543
174 1287.418 1852.305 0.0029329531 0.0000122393 -0.0000142195
175 1290.531 1856.784 0.0029400454 0.0000120867 -0.0000140375
176 1297.835 1867.292 0.0029566851 0.0000117358 -0.0000136194
177 1301.073 1871.951 0.0029640622 0.0000115834 -0.0000134380
178 1307.631 1881.386 0.0029790015 0.0000112807 -0.0000130778
179 1323.531 1904.264 0.0030152259 0.0000105781 -0.0000122431
180 1334.718 1920.359 0.0030407112 0.0000101093 -0.0000116873
181 1338.931 1926.421 0.0030503097 0.0000099380 -0.0000114844
182 1347.332 1938.508 0.0030694487 0.0000096049 -0.0000110901
183 1348.734 1940.525 0.0030726417 0.0000095503 -0.0000110257
184 1349.476 1941.593 0.0030743332 0.0000095216 -0.0000109916
185 1360.817 1957.910 0.0031001699 0.0000090926 -0.0000104848
186 1361.154 1958.394 0.0031009358 0.0000090801 -0.0000104701
187 1366.791 1966.505 0.0031137782 0.0000088742 -0.0000102270
188 1371.080 1972.676 0.0031235502 0.0000087205 -0.0000100458
189 1379.003 1984.076 0.0031416003 0.0000084435 -0.0000097193
190 1389.205 1998.754 0.0031648427 0.0000080992 -0.0000093141
191 1396.615 2009.414 0.0031817222 0.0000078578 -0.0000090303
192 1396.895 2009.819 0.0031823620 0.0000078488 -0.0000090197
193 1399.632 2013.755 0.0031885957 0.0000077615 -0.0000089171
194 1403.486 2019.300 0.0031973752 0.0000076402 -0.0000087746
195 1406.094 2023.053 0.0032033170 0.0000075592 -0.0000086794
196 1409.006 2027.243 0.0032099517 0.0000074696 -0.0000085744
197 1409.959 2028.614 0.0032121229 0.0000074406 -0.0000085403
198 1411.822 2031.294 0.0032163663 0.0000073840 -0.0000084740
199 1414.333 2034.908 0.0032220882 0.0000073085 -0.0000083854
200 1417.315 2039.198 0.0032288815 0.0000072198 -0.0000082814
201 1426.182 2051.955 0.0032490807 0.0000069622 -0.0000079796
202 1426.591 2052.544 0.0032500134 0.0000069505 -0.0000079659
203 1429.662 2056.963 0.0032570102 0.0000068635 -0.0000078640
204 1433.307 2062.207 0.0032653143 0.0000067617 -0.0000077448
205 1434.803 2064.359 0.0032687221 0.0000067203 -0.0000076964
206 1437.589 2068.367 0.0032750684 0.0000066439 -0.0000076070
207 1440.039 2071.893 0.0032806507 0.0000065774 -0.0000075293
208 1444.053 2077.668 0.0032897955 0.0000064698 -0.0000074036
209 1445.204 2079.324 0.0032924169 0.0000064393 -0.0000073679
210 1446.814 2081.641 0.0032960859 0.0000063968 -0.0000073183
211 1447.551 2082.701 0.0032977648 0.0000063775 -0.0000072957
212 1448.423 2083.956 0.0032997514 0.0000063547 -0.0000072690
213 1452.035 2089.152 0.0033079797 0.0000062610 -0.0000071597
214 1455.129 2093.603 0.0033150272 0.0000061819 -0.0000070673
215 1458.184 2097.999 0.0033219873 0.0000061047 -0.0000069772
216 1459.417 2099.773 0.0033247962 0.0000060738 -0.0000069412
217 1461.232 2102.384 0.0033289307 0.0000060286 -0.0000068884
218 1461.912 2103.362 0.0033304800 0.0000060117 -0.0000068688
219 1463.322 2105.392 0.0033336938 0.0000059769 -0.0000068282
220 1465.231 2108.138 0.0033380413 0.0000059301 -0.0000067737
221 1466.979 2110.653 0.0033420235 0.0000058876 -0.0000067241
222 1467.665 2111.640 0.0033435865 0.0000058710 -0.0000067047
223 1472.688 2118.867 0.0033550305 0.0000057507 -0.0000065646
224 1473.092 2119.448 0.0033559508 0.0000057412 -0.0000065535
225 1476.656 2124.576 0.0033640703 0.0000056575 -0.0000064560
226 1478.288 2126.924 0.0033677875 0.0000056195 -0.0000064118
227 1486.318 2138.478 0.0033860818 0.0000054364 -0.0000061988
228 1487.723 2140.500 0.0033892833 0.0000054050 -0.0000061622
229 1494.584 2150.370 0.0034049122 0.0000052540 -0.0000059867
230 1536.524 2210.713 0.0035004592 0.0000044167 -0.0000050158
231 1556.701 2239.743 0.0035464265 0.0000040617 -0.0000046056
232 1561.602 2246.794 0.0035575915 0.0000039798 -0.0000045110
233 1587.088 2283.463 0.0036156521 0.0000035792 -0.0000040493
234 1599.534 2301.370 0.0036440069 0.0000033981 -0.0000038410
235 1602.435 2305.544 0.0036506166 0.0000033572 -0.0000037940
236 1608.988 2314.972 0.0036655448 0.0000032666 -0.0000036898
237 1620.422 2331.422 0.0036915919 0.0000031142 -0.0000035148
238 1627.060 2340.974 0.0037067154 0.0000030289 -0.0000034170
239 1631.100 2346.787 0.0037159202 0.0000029782 -0.0000033588
240 1653.791 2379.433 0.0037676126 0.0000027081 -0.0000030495
241 1667.643 2399.363 0.0037991702 0.0000025552 -0.0000028747
242 1684.707 2423.915 0.0038380456 0.0000023785 -0.0000026728
243 1726.668 2484.288 0.0039336397 0.0000019932 -0.0000022339
244 1736.295 2498.138 0.0039555713 0.0000019139 -0.0000021437
245 3010.672 4331.681 0.0068588161 0.0000000074 -0.0000000079
246 3035.614 4367.566 0.0069156366 0.0000000066 -0.0000000070
247 3041.458 4375.974 0.0069289507 0.0000000064 -0.0000000068
248 3044.373 4380.169 0.0069355930 0.0000000063 -0.0000000068
249 3063.391 4407.531 0.0069789189 0.0000000058 -0.0000000062
250 3066.291 4411.703 0.0069855244 0.0000000057 -0.0000000061
251 3068.920 4415.486 0.0069915138 0.0000000057 -0.0000000061
252 3080.423 4432.036 0.0070177191 0.0000000054 -0.0000000057
253 3081.343 4433.359 0.0070198149 0.0000000054 -0.0000000057
254 3087.201 4441.788 0.0070331608 0.0000000052 -0.0000000056
255 3090.202 4446.105 0.0070399971 0.0000000052 -0.0000000055
256 3098.575 4458.152 0.0070590725 0.0000000050 -0.0000000053
257 3105.697 4468.400 0.0070752987 0.0000000048 -0.0000000051
258 3107.604 4471.143 0.0070796424 0.0000000048 -0.0000000051
259 3114.893 4481.632 0.0070962494 0.0000000046 -0.0000000049
260 3123.654 4494.236 0.0071162074 0.0000000044 -0.0000000047
261 3132.116 4506.412 0.0071354863 0.0000000043 -0.0000000046
262 3138.725 4515.919 0.0071505409 0.0000000041 -0.0000000044
263 3142.787 4521.764 0.0071597962 0.0000000041 -0.0000000043
264 3144.468 4524.183 0.0071636252 0.0000000040 -0.0000000043
265 3145.168 4525.190 0.0071652201 0.0000000040 -0.0000000043
266 3145.717 4525.980 0.0071664714 0.0000000040 -0.0000000043
267 3151.637 4534.497 0.0071799575 0.0000000039 -0.0000000042
268 3154.958 4539.276 0.0071875239 0.0000000039 -0.0000000041
269 3155.514 4540.075 0.0071887888 0.0000000038 -0.0000000041
270 3163.700 4551.853 0.0072074386 0.0000000037 -0.0000000040
271 3164.088 4552.412 0.0072083230 0.0000000037 -0.0000000039
272 3165.542 4554.504 0.0072116360 0.0000000037 -0.0000000039
273 3170.723 4561.958 0.0072234386 0.0000000036 -0.0000000038
274 3172.531 4564.559 0.0072275575 0.0000000036 -0.0000000038
275 3173.746 4566.308 0.0072303265 0.0000000035 -0.0000000038
276 3177.702 4571.998 0.0072393368 0.0000000035 -0.0000000037
277 3181.636 4577.658 0.0072482992 0.0000000034 -0.0000000036
278 3183.369 4580.153 0.0072522484 0.0000000034 -0.0000000036
279 3195.209 4597.187 0.0072792206 0.0000000032 -0.0000000034
280 3199.443 4603.279 0.0072888664 0.0000000032 -0.0000000034
281 3208.583 4616.429 0.0073096893 0.0000000030 -0.0000000032
282 3209.834 4618.230 0.0073125405 0.0000000030 -0.0000000032
283 3221.762 4635.391 0.0073397138 0.0000000029 -0.0000000030
284 3236.836 4657.079 0.0073740541 0.0000000027 -0.0000000028
285 3240.305 4662.071 0.0073819590 0.0000000026 -0.0000000028
286 3252.868 4680.147 0.0074105797 0.0000000025 -0.0000000026
287 3266.589 4699.888 0.0074418382 0.0000000023 -0.0000000025
288 6107.094 8786.736 0.0139129846 0.0000000000 -0.0000000000
total 0.8138579207 0.0415305248 -0.0753606214
total vibrational energy correction to E_electronic 0.7800278241 H
total ZPE 2136783.66663 J/mol
total E vib 109038.37725 J/mol
total S vib 659.53094 J/mol/K
Kindly advise me regarding this calculation.
Thanks and regards,
Kritika