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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

Bad vibrational frequency predictions

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at PBEPBEultrafine/6-31G*
Calculated values were scaled by 0.9835.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.632
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.633
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.632
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.633
CH3CONH2 Acetamide 20 A 259 161 -97 1.604
CH3CONH2 Acetamide 20 A 259 161 -98 1.609
CH3CONH2 Acetamide 20 A 259 161 -97 1.604
CH3CONH2 Acetamide 20 A 259 161 -98 1.609
CH3COOH Acetic acid 18 A" 93 60 -33 1.559
CH3COOH Acetic acid 18 A" 93 60 -33 1.540
CH3COOH Acetic acid 18 A" 93 60 -33 1.559
CH3COOH Acetic acid 18 A" 93 60 -33 1.540
CH3OH Methyl alcohol 12 A" 200 347 147 0.577
CH3OH Methyl alcohol 12 A" 200 344 144 0.581
CH3OH Methyl alcohol 12 A" 200 347 147 0.577
CH3OH Methyl alcohol 12 A" 200 344 144 0.581
CH3COCH3 Acetone 12 A2 77 46 -31 1.675
CH3COCH3 Acetone 12 A2 77 39 -38 1.964
CH3COCH3 Acetone 12 A2 77 46 -31 1.675
CH3COCH3 Acetone 12 A2 77 39 -38 1.964
C2H6O2S Dimethyl sulfone 13 A2 326 262 -64 1.243
C2H6O2S Dimethyl sulfone 13 A2 326 262 -64 1.243
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.297
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.300
C2H6O2S Dimethyl sulfone 13 A2 326 262 -64 1.243
C2H6O2S Dimethyl sulfone 13 A2 326 262 -64 1.243
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.297
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.300
C2H2 Acetylene 4 Πg 612 444 -168 1.378
C2H2 Acetylene 4 Πg 612 445 -167 1.376
C2H2 Acetylene 4 Πg 612 444 -168 1.378
C2H2 Acetylene 4 Πg 612 445 -167 1.376
C2H5Br Ethyl bromide 4 A' 1451 2994 1543 0.485
C2H5Br Ethyl bromide 5 A' 1451 2937 1486 0.494
C2H5Br Ethyl bromide 6 A' 1386 2937 1551 0.472
C2H5Br Ethyl bromide 9 A' 964 1441 477 0.669
C2H5Br Ethyl bromide 10 A' 583 1440 857 0.405
C2H5Br Ethyl bromide 11 A' 290 1365 1075 0.213
C2H5Br Ethyl bromide 4 A' 1451 2994 1543 0.485
C2H5Br Ethyl bromide 5 A' 1451 2937 1486 0.494
C2H5Br Ethyl bromide 6 A' 1386 2937 1551 0.472
C2H5Br Ethyl bromide 9 A' 964 1441 477 0.669
C2H5Br Ethyl bromide 10 A' 583 1440 857 0.405
C2H5Br Ethyl bromide 11 A' 290 1365 1075 0.213
CHONH2 formamide 12 A" 289 72 -216 3.992
CHONH2 formamide 12 A" 289 68 -220 4.230
CHONH2 formamide 12 A" 289 72 -216 3.992
CHONH2 formamide 12 A" 289 68 -220 4.230
CH3COCl Acetyl Chloride 15 A" 166 129 -37 1.286
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.275
CH3COCl Acetyl Chloride 15 A" 166 129 -37 1.286
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.275
C2F6 hexafluoroethane 4 A1u 68 48 -20 1.403
C2F6 hexafluoroethane 4 A1u 68 47 -21 1.452
C2F6 hexafluoroethane 4 A1u 68 48 -20 1.403
C2F6 hexafluoroethane 4 A1u 68 47 -21 1.452
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 522 -110 1.210
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 522 -110 1.210
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 62 -13 1.206
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 522 -110 1.210
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 522 -110 1.210
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 62 -13 1.206
CH3COCH2CH3 2-Butanone 33 A" 87 19 -68 4.553
CH3COOCH3 methyl acetate 27 A" 110 17 -93 6.455
C3H6O 2-Propen-1-ol 22 A 377 312 -66 1.211
C3H6O 2-Propen-1-ol 22 A 377 312 -66 1.211
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.666
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.668
C3H6O 2-Propen-1-ol 22 A 377 312 -66 1.211
C3H6O 2-Propen-1-ol 22 A 377 312 -66 1.211
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.666
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.668
C5H12 Pentane 23 A2 131 108 -23 1.213
C5H12 Pentane 23 A2 131 107 -24 1.227
C5H12 Pentane 23 A2 131 108 -23 1.213
C5H12 Pentane 23 A2 131 107 -24 1.227
C3H2N2 Malononitrile 6 A1 167 138 -29 1.214
C3H2N2 Malononitrile 6 A1 167 137 -30 1.216
C3H2N2 Malononitrile 6 A1 167 138 -29 1.214
C3H2N2 Malononitrile 6 A1 167 137 -30 1.216
C4H8O Furan, tetrahydro- 5 A 1488 2967 1479 0.501
C4H8O Furan, tetrahydro- 6 A 1462 2959 1497 0.494
C4H8O Furan, tetrahydro- 7 A 1365 2859 1494 0.477
C4H8O Furan, tetrahydro- 8 A 1308 2845 1537 0.460
C4H8O Furan, tetrahydro- 12 A 1029 1440 411 0.715
C4H8O Furan, tetrahydro- 13 A 919 1345 426 0.683
C4H8O Furan, tetrahydro- 14 A 895 1305 410 0.686
C4H8O Furan, tetrahydro- 15 A 840 1264 424 0.665
C4H8O Furan, tetrahydro- 16 A 657 1254 597 0.524
C4H8O Furan, tetrahydro- 17 A 286 1226 940 0.233
C4H8O Furan, tetrahydro- 33 B 137 -24 -161 -5.664
C2F4 Tetrafluoroethylene 7 B2g 508 413 -95 1.229
C2F4 Tetrafluoroethylene 7 B2g 508 413 -95 1.230
C2F4 Tetrafluoroethylene 7 B2g 508 413 -95 1.229
C2F4 Tetrafluoroethylene 7 B2g 508 413 -95 1.230
C5H8 Cyclopentene 18 A' 254 143 -111 1.778
C5H8 Cyclopentene 18 A' 254 143 -111 1.775
C5H8 Cyclopentene 18 A' 254 143 -111 1.778
C5H8 Cyclopentene 18 A' 254 143 -111 1.775
C2H3N3 1H-1,2,4-Triazole 18 A" 640 520 -120 1.231
C2H3N3 1H-1,2,4-Triazole 18 A" 640 520 -120 1.231
C2H3N3 1H-1,2,4-Triazole 18 A" 640 520 -120 1.231
C2H3N3 1H-1,2,4-Triazole 18 A" 640 520 -120 1.231
C4H4N2 Pyridazine 13 A2 421 341 -80 1.235
C4H4N2 Pyridazine 13 A2 421 341 -80 1.235
C4H4N2 Pyridazine 13 A2 421 341 -80 1.235
C4H4N2 Pyridazine 13 A2 421 341 -80 1.235
NH2CN cyanamide 5 A' 408 588 180 0.693
NH2CN cyanamide 5 A' 408 592 184 0.690
NH2CN cyanamide 5 A' 408 588 180 0.693
NH2CN cyanamide 5 A' 408 592 184 0.690
C4H2 Diacetylene 8 Πu 630 503 -127 1.253
C2H3NO3 Oxamic acid 3 A' 2600 3447 847 0.754
C2H3NO3 Oxamic acid 3 A' 2600 3448 848 0.754
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.295
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.295
C2H3NO3 Oxamic acid 16 A" 984 773 -211 1.272
C2H3NO3 Oxamic acid 16 A" 984 773 -211 1.272
C2H3NO3 Oxamic acid 17 A" 815 673 -142 1.211
C2H3NO3 Oxamic acid 17 A" 815 672 -143 1.213
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.403
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.406
C2H3NO3 Oxamic acid 3 A' 2600 3447 847 0.754
C2H3NO3 Oxamic acid 3 A' 2600 3448 848 0.754
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.295
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.295
C2H3NO3 Oxamic acid 16 A" 984 773 -211 1.272
C2H3NO3 Oxamic acid 16 A" 984 773 -211 1.272
C2H3NO3 Oxamic acid 17 A" 815 673 -142 1.211
C2H3NO3 Oxamic acid 17 A" 815 672 -143 1.213
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.403
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.406
C3H6O Oxetane 12 A2 986 813 -173 1.214
C3H6O Oxetane 12 A2 986 812 -174 1.215
C3H6O Oxetane 18 B1 90 34 -55 2.609
C3H6O Oxetane 18 B1 90 24 -66 3.739
C3H6O Oxetane 23 B2 1228 1010 -218 1.216
C3H6O Oxetane 23 B2 1228 1010 -218 1.216
C3H6O Oxetane 12 A2 986 813 -173 1.214
C3H6O Oxetane 12 A2 986 812 -174 1.215
C3H6O Oxetane 18 B1 90 34 -55 2.609
C3H6O Oxetane 18 B1 90 24 -66 3.739
C3H6O Oxetane 23 B2 1228 1010 -218 1.216
C3H6O Oxetane 23 B2 1228 1010 -218 1.216
C3O2 Carbon suboxide 7 Πu 61 123 62 0.494
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
C5H8 1,4-Pentadiene 17 A 102 84 -18 1.218
C5H8 1,4-Pentadiene 17 A 102 84 -18 1.216
C5H8 1,4-Pentadiene 31 B 721 585 -136 1.233
C5H8 1,4-Pentadiene 33 B 331 100 -231 3.320
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
C5H8 1,4-Pentadiene 17 A 102 84 -18 1.218
C5H8 1,4-Pentadiene 17 A 102 84 -18 1.216
C5H8 1,4-Pentadiene 31 B 721 585 -136 1.233
C5H8 1,4-Pentadiene 33 B 331 100 -231 3.320
C6H10 1,5-Hexadiene 14 Ag 351 256 -95 1.373
C6H10 1,5-Hexadiene 14 Ag 351 255 -96 1.374
C6H10 1,5-Hexadiene 29 Bg 264 185 -79 1.427
C6H10 1,5-Hexadiene 29 Bg 264 185 -79 1.428
C6H10 1,5-Hexadiene 14 Ag 351 256 -95 1.373
C6H10 1,5-Hexadiene 14 Ag 351 255 -96 1.374
C6H10 1,5-Hexadiene 29 Bg 264 185 -79 1.427
C6H10 1,5-Hexadiene 29 Bg 264 185 -79 1.428
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.226
CH3ONO Methyl nitrite 15 A" 186 140 -46 1.327
CH3ONO Methyl nitrite 15 A" 186 144 -42 1.290
CH3ONO Methyl nitrite 15 A" 186 140 -46 1.327
CH3ONO Methyl nitrite 15 A" 186 144 -42 1.290
CH2D2 methane-d2 6 B1 3013 2267 -746 1.329
CH2D2 methane-d2 8 B2 2234 3062 828 0.730
C6H10 2-Hexyne 25 A' 115 95 -20 1.205
C6H10 2-Hexyne 25 A' 115 95 -20 1.205
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 139 -31 1.219
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 139 -31 1.221
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 139 -31 1.219
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 139 -31 1.221
C4H6O Cyclobutanone 12 A2 1163 910 -253 1.277
C4H6O Cyclobutanone 13 A2 909 590 -319 1.541
C4H6O Cyclobutanone 20 B1 63 -32 -95 -1.956
LiOH lithium hydroxide 3 Π 257 205 -51 1.251
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.681
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 339 -117 1.344
CH3OCH2CN Methoxyacetonitrile 15 A' 243 171 -72 1.423
CH3OCH2CN Methoxyacetonitrile 24 A" 113 87 -26 1.303
CH3OO methylperoxy radical 12 A" 170 137 -33 1.240
CH3 Methyl radical 2 A2" 606 459 -148 1.323
CH3 Methyl radical 2 A2" 606 459 -148 1.323
CH3 Methyl radical 2 A2" 606 459 -148 1.323
CH3 Methyl radical 2 A2" 606 459 -148 1.323
CH2OH Hydroxymethyl radical 9 A 234 446 212 0.525
CH2OH Hydroxymethyl radical 9 A 234 446 212 0.525
CH2OH Hydroxymethyl radical 9 A 234 446 212 0.525
CH2OH Hydroxymethyl radical 9 A 234 446 212 0.525
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 870 -266 1.306
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 869 -267 1.306
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 163 -101 1.621
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 163 -101 1.621
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 107 -251 3.330
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 107 -251 3.334
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 870 -266 1.306
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 869 -267 1.306
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 163 -101 1.621
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 163 -101 1.621
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 107 -251 3.330
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 107 -251 3.334
C4H6 Methylenecyclopropane 17 B1 360 273 -87 1.321
C4H6 Methylenecyclopropane 17 B1 360 272 -88 1.323
C4H6 Methylenecyclopropane 17 B1 360 273 -87 1.321
C4H6 Methylenecyclopropane 17 B1 360 272 -88 1.323
C2Cl2 dichloroacetylene 4 Πg 333 201 -132 1.656
ClFO3 Perchloryl fluoride 3 A1 549 454 -95 1.208
ClFO3 Perchloryl fluoride 3 A1 549 454 -95 1.209
ClFO3 Perchloryl fluoride 5 E 589 489 -100 1.204
ClFO3 Perchloryl fluoride 5 E 589 489 -100 1.204
ClFO3 Perchloryl fluoride 6 E 405 319 -86 1.268
ClFO3 Perchloryl fluoride 6 E 405 319 -86 1.268
ClFO3 Perchloryl fluoride 3 A1 549 454 -95 1.208
ClFO3 Perchloryl fluoride 3 A1 549 454 -95 1.209
ClFO3 Perchloryl fluoride 5 E 589 489 -100 1.204
ClFO3 Perchloryl fluoride 5 E 589 489 -100 1.204
ClFO3 Perchloryl fluoride 6 E 405 319 -86 1.268
ClFO3 Perchloryl fluoride 6 E 405 319 -86 1.268
SOCl2 thionyl chloride 4 A' 194 157 -37 1.233
MgF2 Magnesium fluoride 3 Πu 165 132 -33 1.249
F2SO Thionyl Fluoride 4 A' 378 305 -73 1.238
SF4 Sulfur tetrafluoride 4 A1 228 171 -57 1.330
SF4 Sulfur tetrafluoride 4 A1 228 171 -57 1.334
SF4 Sulfur tetrafluoride 4 A1 228 171 -57 1.330
SF4 Sulfur tetrafluoride 4 A1 228 171 -57 1.334
AsH3+ Arsine cation 2 A1 452 665 213 0.679
BrF3 Bromine trifluoride 3 A1 242 193 -49 1.252
BrF3 Bromine trifluoride 3 A1 242 193 -49 1.252
BrF3 Bromine trifluoride 6 B2 350 289 -61 1.211
BrF3 Bromine trifluoride 6 B2 350 289 -61 1.211
BrF3 Bromine trifluoride 3 A1 242 193 -49 1.252
BrF3 Bromine trifluoride 3 A1 242 193 -49 1.252
BrF3 Bromine trifluoride 6 B2 350 289 -61 1.211
BrF3 Bromine trifluoride 6 B2 350 289 -61 1.211
HSO3F Fluorosulfonic acid 11 A 390 313 -77 1.244
HSO3F Fluorosulfonic acid 11 A 390 314 -76 1.243
HSO3F Fluorosulfonic acid 11 A 390 313 -77 1.244
HSO3F Fluorosulfonic acid 11 A 390 314 -76 1.243
ClF3 Chlorine trifluoride 3 A1 328 256 -72 1.283
ClF3 Chlorine trifluoride 3 A1 328 256 -72 1.280
ClF3 Chlorine trifluoride 6 B2 442 353 -89 1.252
ClF3 Chlorine trifluoride 6 B2 442 353 -89 1.251
ClF3 Chlorine trifluoride 3 A1 328 256 -72 1.283
ClF3 Chlorine trifluoride 3 A1 328 256 -72 1.280
ClF3 Chlorine trifluoride 6 B2 442 353 -89 1.252
ClF3 Chlorine trifluoride 6 B2 442 353 -89 1.251
Cl2O Dichlorine monoxide 3 B2 686 550 -136 1.248
Cl2O Dichlorine monoxide 3 B2 686 550 -136 1.248
Cl2O Dichlorine monoxide 3 B2 686 550 -136 1.248
Cl2O Dichlorine monoxide 3 B2 686 550 -136 1.248
SO2Cl2 Sulfuryl chloride 4 A1 218 180 -38 1.213
SO2Cl2 Sulfuryl chloride 4 A1 218 180 -38 1.214
SO2Cl2 Sulfuryl chloride 4 A1 218 180 -38 1.213
SO2Cl2 Sulfuryl chloride 4 A1 218 180 -38 1.214
S2Cl2 Disulfur dichloride 5 B 461 381 -80 1.210
PCl5 Phosphorus pentachloride 2 A1' 370 258 -112 1.432
PCl5 Phosphorus pentachloride 2 A1' 370 258 -112 1.431
PCl5 Phosphorus pentachloride 7 E' 100 82 -18 1.225
PCl5 Phosphorus pentachloride 7 E' 100 82 -18 1.226
PCl5 Phosphorus pentachloride 2 A1' 370 258 -112 1.432
PCl5 Phosphorus pentachloride 2 A1' 370 258 -112 1.431
PCl5 Phosphorus pentachloride 7 E' 100 82 -18 1.225
PCl5 Phosphorus pentachloride 7 E' 100 82 -18 1.226
S8 Octasulfur 3 B1 411 311 -100 1.320
S8 Octasulfur 10 E3 437 357 -80 1.223
N2O4 Dinitrogen tetroxide 9 B2u 265 187 -78 1.416
N2O3 Dinitrogen trioxide 9 A" 63 139 76 0.455
N2O3 Dinitrogen trioxide 9 A" 63 139 76 0.454
N2O3 Dinitrogen trioxide 9 A" 63 139 76 0.455
N2O3 Dinitrogen trioxide 9 A" 63 139 76 0.454
C3 carbon trimer 3 Πu 63 109 46 0.581
C3 carbon trimer 3 Πu 63 109 46 0.581
C3 carbon trimer 3 Πu 63 109 46 0.581
C3 carbon trimer 3 Πu 63 109 46 0.581
C4 Carbon tetramer 4 Πg 323 210 -113 1.537
SiH- silicon monohydride anion 1 Σ 2175 1734 -441 1.255
SF5Cl sulfur chloropentafluoride 5 B1 625 431 -194 1.450
SF5Cl sulfur chloropentafluoride 7 B2 505 286 -219 1.763
SF5Cl sulfur chloropentafluoride 11 E 397 225 -172 1.764
SF2 sulfur difluoride 2 A1 355 295 -60 1.204
SF2 sulfur difluoride 2 A1 355 295 -60 1.204
SF2 sulfur difluoride 2 A1 355 295 -60 1.204
SF2 sulfur difluoride 2 A1 355 295 -60 1.204
B2H6 Diborane 14 B2u 368 294 -74 1.251
B2H6 Diborane 14 B2u 368 294 -74 1.252
B2H6 Diborane 14 B2u 368 294 -74 1.251
B2H6 Diborane 14 B2u 368 294 -74 1.252
H2OH2O water dimer 6 A' 311 494 183 0.630
H2OH2O water dimer 7 A' 143 250 107 0.572
H2OH2O water dimer 11 A" 108 189 81 0.573
H2OH2O water dimer 12 A" 88 -134 -222 -0.656
H2POH Phosphinous acid 9 A" 375 233 -142 1.610
Mg2 Magnesium diatomic 1 Σg 51 103 52 0.496
Mg2 Magnesium diatomic 1 Σg 51 103 52 0.496
Mg2 Magnesium diatomic 1 Σg 51 103 52 0.496
Mg2 Magnesium diatomic 1 Σg 51 103 52 0.496