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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 MP2/6-31+G**
Calculated values were scaled by 0.9406.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 11 A' 657 545 -112 1.206
CH3COOH Acetic acid 11 A' 657 545 -112 1.206
CH3COOH Acetic acid 11 A' 657 545 -112 1.206
CH3COOH Acetic acid 11 A' 657 545 -112 1.206
CH3COOH Acetic acid 11 A' 657 545 -112 1.206
CH3COOH Acetic acid 11 A' 657 545 -112 1.206
CH3COOH Acetic acid 18 A" 93 62 -31 1.506
CH3COOH Acetic acid 18 A" 93 62 -31 1.491
CH3COOH Acetic acid 18 A" 93 62 -31 1.506
CH3COOH Acetic acid 18 A" 93 62 -31 1.491
CH3COOH Acetic acid 18 A" 93 62 -31 1.506
CH3COOH Acetic acid 18 A" 93 62 -31 1.491
CH3OH Methyl alcohol 12 A" 200 304 104 0.657
CH3OH Methyl alcohol 12 A" 200 304 104 0.658
CH3OH Methyl alcohol 12 A" 200 306 106 0.653
CH3OH Methyl alcohol 12 A" 200 304 104 0.657
CH3OH Methyl alcohol 12 A" 200 304 104 0.658
CH3OH Methyl alcohol 12 A" 200 306 106 0.653
CH3OH Methyl alcohol 12 A" 200 304 104 0.657
CH3OH Methyl alcohol 12 A" 200 304 104 0.658
CH3OH Methyl alcohol 12 A" 200 306 106 0.653
CH3COCH3 Acetone 12 A2 77 -33 -110 -2.302
CH3COCH3 Acetone 12 A2 77 -33 -110 -2.302
C6H6 Benzene 7 B2g 995 827 -168 1.203
C6H6 Benzene 8 B2g 703 274 -429 2.563
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 313 99 0.685
C2H2 Acetylene 4 Πg 612 434 -178 1.411
C2H2 Acetylene 4 Πg 612 434 -178 1.411
C2H2 Acetylene 4 Πg 612 434 -178 1.411
HCN+ hydrogen cyanide cation 2 Σ 1800 2783 983 0.647
HCN+ hydrogen cyanide cation 1 Σ 3050 3743 693 0.815
C2H5Br Ethyl bromide 4 A' 1451 2990 1539 0.485
C2H5Br Ethyl bromide 4 A' 1451 2990 1539 0.485
C2H5Br Ethyl bromide 4 A' 1451 2990 1539 0.485
C2H5Br Ethyl bromide 5 A' 1451 2936 1485 0.494
C2H5Br Ethyl bromide 5 A' 1451 2936 1485 0.494
C2H5Br Ethyl bromide 5 A' 1451 2936 1485 0.494
C2H5Br Ethyl bromide 6 A' 1386 2936 1550 0.472
C2H5Br Ethyl bromide 6 A' 1386 2936 1550 0.472
C2H5Br Ethyl bromide 6 A' 1386 2936 1550 0.472
C2H5Br Ethyl bromide 9 A' 964 1443 479 0.668
C2H5Br Ethyl bromide 9 A' 964 1443 479 0.668
C2H5Br Ethyl bromide 9 A' 964 1443 479 0.668
C2H5Br Ethyl bromide 10 A' 583 1443 860 0.404
C2H5Br Ethyl bromide 10 A' 583 1443 860 0.404
C2H5Br Ethyl bromide 10 A' 583 1443 860 0.404
C2H5Br Ethyl bromide 11 A' 290 1374 1084 0.211
C2H5Br Ethyl bromide 11 A' 290 1374 1084 0.211
C2H5Br Ethyl bromide 11 A' 290 1374 1084 0.211
CH3CCH propyne 9 E 633 523 -110 1.211
CH3CCH propyne 9 E 633 522 -111 1.212
CH3CCH propyne 9 E 633 523 -110 1.211
CH3CCH propyne 9 E 633 522 -111 1.212
CH3CCH propyne 9 E 633 523 -110 1.211
CH3CCH propyne 9 E 633 522 -111 1.212
CH3CCH propyne 10 E 328 232 -96 1.415
CH3CCH propyne 10 E 328 232 -96 1.415
CH3CCH propyne 10 E 328 232 -96 1.415
CH3CCH propyne 10 E 328 232 -96 1.415
CH3CCH propyne 10 E 328 232 -96 1.415
CH3CCH propyne 10 E 328 232 -96 1.415
CHONH2 formamide 12 A" 289 -128 -417 -2.255
CHONH2 formamide 12 A" 289 -128 -417 -2.255
CH3COCl Acetyl Chloride 15 A" 166 121 -45 1.373
CH3COCl Acetyl Chloride 15 A" 166 121 -45 1.373
CH3COCl Acetyl Chloride 15 A" 166 121 -45 1.373
CBr2F2 Methane, dibromodifluoro- 3 A1 140 324 184 0.432
C3F8 perfluoropropane 13 A2 276 213 -63 1.293
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 517 -115 1.222
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 517 -115 1.222
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 517 -115 1.222
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 517 -115 1.222
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 517 -115 1.222
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 517 -115 1.222
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 60 -15 1.258
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 58 -17 1.288
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 60 -15 1.258
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 58 -17 1.288
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 60 -15 1.258
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 58 -17 1.288
CH3COOCH3 methyl acetate 27 A" 110 27 -83 4.080
CH3COOCH3 methyl acetate 27 A" 110 27 -83 4.080
CH3COOCH3 methyl acetate 27 A" 110 27 -83 4.080
C9H8 Indene 45 A" 189 -518 -707 -0.364
C9H8 Indene 44 A" 206 152 -54 1.354
C9H8 Indene 43 A" 388 178 -210 2.181
C9H8 Indene 42 A" 415 328 -86 1.264
C9H8 Indene 41 A" 549 342 -207 1.606
C9H8 Indene 40 A" 690 418 -273 1.653
C6H5NO2 Nitrobenzene 22 B1 675 399 -276 1.693
C6H5NO2 Nitrobenzene 22 B1 675 399 -276 1.693
C6H5NO2 Nitrobenzene 23 B1 425 293 -132 1.450
C6H5NO2 Nitrobenzene 23 B1 425 293 -132 1.450
C6H5NO2 Nitrobenzene 24 B1 180 149 -31 1.205
C6H5NO2 Nitrobenzene 24 B1 180 149 -31 1.205
C6H5CN phenyl cyanide 19 B1 688 421 -267 1.635
C6H5CN phenyl cyanide 20 B1 542 330 -212 1.642
C6H5CN phenyl cyanide 21 B1 372 204 -168 1.826
C6H5CN phenyl cyanide 22 B1 141 107 -34 1.321
C6H5CHO benzaldehyde 32 A" 688 376 -312 1.830
C6H5CHO benzaldehyde 33 A" 450 351 -99 1.282
C6H5CHO benzaldehyde 34 A" 400 272 -128 1.473
C6H5CHO benzaldehyde 35 A" 217 177 -40 1.223
C6H5CHO benzaldehyde 36 A" 111 86 -25 1.288
C6H4O2 parabenzoquinone 3 Ag 1667 3087 1420 0.540
C6H4O2 parabenzoquinone 4 Ag 1147 1599 452 0.717
C6H4O2 parabenzoquinone 5 Ag 770 1112 342 0.692
C6H4O2 parabenzoquinone 6 Ag 443 745 302 0.595
C6H4O2 parabenzoquinone 11 B1u 1668 3070 1402 0.543
C6H4O2 parabenzoquinone 17 B2g 241 508 267 0.475
C6H4O2 parabenzoquinone 19 B2u 1592 3086 1494 0.516
C6H4O2 parabenzoquinone 30 B3u 109 74 -34 1.458
CH2CHCHCH2 1,3-Butadiene 13 Au 162 129 -33 1.257
CH2CHCHCH2 1,3-Butadiene 13 Au 162 128 -34 1.262
CH2CHCHCH2 1,3-Butadiene 13 Au 162 129 -33 1.257
CH2CHCHCH2 1,3-Butadiene 13 Au 162 128 -34 1.262
CH2CHCHCH2 1,3-Butadiene 13 Au 162 129 -33 1.257
CH2CHCHCH2 1,3-Butadiene 13 Au 162 128 -34 1.262
C3H3N acrylonitrile 15 A" 362 293 -69 1.236
C3H3N acrylonitrile 15 A" 362 293 -69 1.236
C3H3N acrylonitrile 15 A" 362 293 -69 1.236
C3H3N acrylonitrile 15 A" 362 293 -69 1.236
C3H3N acrylonitrile 15 A" 362 293 -69 1.236
C3H3N acrylonitrile 15 A" 362 293 -69 1.236
C3H6O 2-Propen-1-ol 24 A 188 107 -82 1.766
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.770
C3H6O 2-Propen-1-ol 24 A 188 107 -82 1.766
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.770
C3H6O 2-Propen-1-ol 24 A 188 107 -82 1.766
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.770
C6H5Cl chlorobenzene 18 B1 685 395 -289 1.732
C6H5Cl chlorobenzene 19 B1 467 245 -222 1.906
C6H5Cl chlorobenzene 20 B1 198 163 -35 1.215
C5H12 Pentane 23 A2 131 97 -34 1.347
C3H2N2 Malononitrile 6 A1 167 131 -36 1.276
C3H2N2 Malononitrile 6 A1 167 131 -36 1.274
C3H2N2 Malononitrile 6 A1 167 131 -36 1.276
C3H2N2 Malononitrile 6 A1 167 131 -36 1.274
C3H2N2 Malononitrile 6 A1 167 131 -36 1.276
C3H2N2 Malononitrile 6 A1 167 131 -36 1.274
C4H4N2 Succinonitrile 17 Bg 387 300 -87 1.291
C4H4N2 Succinonitrile 17 Bg 387 300 -87 1.291
C4H4N2 Succinonitrile 17 Bg 387 300 -87 1.291
C4H4N2 Succinonitrile 17 Bg 387 300 -87 1.291
C4H4N2 Succinonitrile 17 Bg 387 300 -87 1.291
C4H4N2 Succinonitrile 17 Bg 387 300 -87 1.291
C5H5N Pyridine 17 B1 700 563 -137 1.243
C5H5N Pyridine 17 B1 700 563 -137 1.243
C5H5N Pyridine 17 B1 700 563 -137 1.243
C5H5N Pyridine 17 B1 700 563 -137 1.243
C5H5N Pyridine 17 B1 700 563 -137 1.243
C5H5N Pyridine 17 B1 700 563 -137 1.243
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 152 -41 1.272
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 152 -41 1.272
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 152 -41 1.272
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 152 -41 1.272
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 152 -41 1.272
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 152 -41 1.272
C2Cl4 Tetrachloroethylene 4 Au 110 86 -24 1.274
C2Cl4 Tetrachloroethylene 4 Au 110 86 -24 1.274
C2Cl4 Tetrachloroethylene 4 Au 110 86 -24 1.274
C2Cl4 Tetrachloroethylene 4 Au 110 86 -24 1.274
C2Cl4 Tetrachloroethylene 4 Au 110 86 -24 1.274
C2Cl4 Tetrachloroethylene 4 Au 110 86 -24 1.274
C2Cl4 Tetrachloroethylene 7 B2g 512 199 -313 2.569
C2Cl4 Tetrachloroethylene 7 B2g 512 200 -312 2.563
C2Cl4 Tetrachloroethylene 7 B2g 512 199 -313 2.569
C2Cl4 Tetrachloroethylene 7 B2g 512 200 -312 2.563
C2Cl4 Tetrachloroethylene 7 B2g 512 199 -313 2.569
C2Cl4 Tetrachloroethylene 7 B2g 512 200 -312 2.563
C5H8 Cyclopentene 18 A' 254 177 -77 1.435
C5H8 Cyclopentene 18 A' 254 177 -77 1.435
C5H8 Cyclopentene 18 A' 254 177 -77 1.435
C5H8 Cyclopentene 18 A' 254 177 -77 1.435
C5H8 Cyclopentene 18 A' 254 177 -77 1.435
C5H8 Cyclopentene 18 A' 254 177 -77 1.435
C5H8 Cyclopentene 29 A" 1082 898 -184 1.204
C5H8 Cyclopentene 29 A" 1082 898 -184 1.204
C5H8 Cyclopentene 29 A" 1082 898 -184 1.204
C5H8 Cyclopentene 29 A" 1082 898 -184 1.204
C5H8 Cyclopentene 29 A" 1082 898 -184 1.204
C5H8 Cyclopentene 29 A" 1082 898 -184 1.204
C3H4N2 1H-Imidazole 21 A" 539 447 -92 1.207
C3H4N2 1H-Imidazole 21 A" 539 447 -92 1.206
C3H4N2 1H-Imidazole 21 A" 539 447 -92 1.207
C3H4N2 1H-Imidazole 21 A" 539 447 -92 1.206
C3H4N2 1H-Imidazole 21 A" 539 447 -92 1.207
C3H4N2 1H-Imidazole 21 A" 539 447 -92 1.206
C2H3N3 1H-1,2,4-Triazole 14 A" 990 813 -177 1.217
C2H3N3 1H-1,2,4-Triazole 14 A" 990 813 -177 1.217
C2H3N3 1H-1,2,4-Triazole 14 A" 990 813 -177 1.217
C2H3N3 1H-1,2,4-Triazole 18 A" 640 510 -130 1.255
C2H3N3 1H-1,2,4-Triazole 18 A" 640 510 -130 1.255
C2H3N3 1H-1,2,4-Triazole 18 A" 640 510 -130 1.255
C2H4O3 trioxolane124 21 B 193 160 -33 1.205
C4H4N2 Pyridazine 12 A2 751 578 -173 1.299
C4H4N2 Pyridazine 12 A2 751 578 -173 1.299
C4H4N2 Pyridazine 12 A2 751 578 -173 1.299
C4H4N2 Pyridazine 12 A2 751 578 -173 1.299
C4H4N2 Pyridazine 12 A2 751 578 -173 1.299
C4H4N2 Pyridazine 12 A2 751 578 -173 1.299
C4H4N2 Pyridazine 13 A2 421 313 -108 1.344
C4H4N2 Pyridazine 13 A2 421 313 -108 1.344
C4H4N2 Pyridazine 13 A2 421 313 -108 1.344
C4H4N2 Pyridazine 13 A2 421 313 -108 1.344
C4H4N2 Pyridazine 13 A2 421 313 -108 1.344
C4H4N2 Pyridazine 13 A2 421 313 -108 1.344
CH2NN diazomethane 6 B1 406 -183 -589 -2.224
CH2NN diazomethane 6 B1 406 -183 -589 -2.224
NH2CN cyanamide 5 A' 408 626 218 0.652
NH2CN cyanamide 5 A' 408 627 219 0.651
NH2CN cyanamide 5 A' 408 626 218 0.652
NH2CN cyanamide 5 A' 408 627 219 0.651
NH2CN cyanamide 5 A' 408 626 218 0.652
NH2CN cyanamide 5 A' 408 627 219 0.651
NH2CN cyanamide 9 A" 435 352 -83 1.235
NH2CN cyanamide 9 A" 435 352 -83 1.236
NH2CN cyanamide 9 A" 435 352 -83 1.235
NH2CN cyanamide 9 A" 435 352 -83 1.236
NH2CN cyanamide 9 A" 435 352 -83 1.235
NH2CN cyanamide 9 A" 435 352 -83 1.236
C4H6O2 2,3-Butanedione 9 Ag 614 499 -115 1.230
C4H6O2 2,3-Butanedione 13 Au 1111 923 -188 1.204
C4H6O2 2,3-Butanedione 16 Au 48 36 -12 1.326
C4H6O2 2,3-Butanedione 21 Bg 240 104 -136 2.303
C6H5F Fluorobenzene 18 B1 685 458 -227 1.496
C6H5F Fluorobenzene 19 B1 500 331 -169 1.513
C2H3NO3 Oxamic acid 3 A' 2600 3446 846 0.755
C2H3NO3 Oxamic acid 3 A' 2600 3446 846 0.755
C2H3NO3 Oxamic acid 12 A' 687 570 -117 1.206
C2H3NO3 Oxamic acid 12 A' 687 570 -117 1.206
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.277
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.277
C2H3NO3 Oxamic acid 16 A" 984 735 -249 1.339
C2H3NO3 Oxamic acid 16 A" 984 735 -249 1.339
C2H3NO3 Oxamic acid 17 A" 815 618 -197 1.318
C2H3NO3 Oxamic acid 17 A" 815 618 -197 1.318
C2H3NO3 Oxamic acid 18 A" 745 577 -168 1.292
C2H3NO3 Oxamic acid 18 A" 745 577 -168 1.292
C2H3NO3 Oxamic acid 19 A" 481 394 -87 1.222
C2H3NO3 Oxamic acid 19 A" 481 394 -87 1.222
C2H3NO3 Oxamic acid 20 A" 315 138 -177 2.279
C2H3NO3 Oxamic acid 20 A" 315 138 -177 2.279
C2H3NO3 Oxamic acid 21 A" 162 -86 -248 -1.883
C2H3NO3 Oxamic acid 21 A" 162 -86 -248 -1.883
C6H6 Fulvene 19 B1 613 507 -106 1.209
C6H6 Fulvene 19 B1 613 507 -106 1.209
C6H6 Fulvene 19 B1 613 507 -106 1.209
C6H6 Fulvene 19 B1 613 507 -106 1.209
C6H6 Fulvene 19 B1 613 507 -106 1.209
C6H6 Fulvene 19 B1 613 507 -106 1.209
CH3CCCH3 2-Butyne 12 E' 213 175 -38 1.219
CH3CCCH3 2-Butyne 12 E' 213 175 -38 1.219
CH3CCCH3 2-Butyne 12 E' 213 175 -38 1.219
CH3CCCH3 2-Butyne 12 E' 213 175 -38 1.219
CH3CCCH3 2-Butyne 12 E' 213 175 -38 1.219
CH3CCCH3 2-Butyne 12 E' 213 175 -38 1.219
CH3CCCH3 2-Butyne 16 E" 371 169 -202 2.196
CH3CCCH3 2-Butyne 16 E" 371 168 -203 2.207
CH3CCCH3 2-Butyne 16 E" 371 169 -202 2.196
CH3CCCH3 2-Butyne 16 E" 371 168 -203 2.207
CH3CCCH3 2-Butyne 16 E" 371 169 -202 2.196
CH3CCCH3 2-Butyne 16 E" 371 168 -203 2.207
C3H6O Oxetane 8 A1 908 753 -155 1.205
C3H6O Oxetane 8 A1 908 753 -155 1.205
C3H6O Oxetane 12 A2 986 807 -179 1.222
C3H6O Oxetane 12 A2 986 807 -179 1.222
C3H6O Oxetane 18 B1 90 -107 -197 -0.836
C3H6O Oxetane 18 B1 90 -107 -197 -0.836
C3H6O Oxetane 23 B2 1228 989 -239 1.242
C3H6O Oxetane 23 B2 1228 989 -239 1.242
C3O2 Carbon suboxide 7 Πu 61 128 67 0.478
ClCN chlorocyanogen 3 Π 378 307 -71 1.231
C6H4F2 1,4-difluorobenzene 26 B3g 635 1240 605 0.512
C6H4F2 1,4-difluorobenzene 24 B3g 1617 3089 1472 0.524
C6H4F2 1,4-difluorobenzene 22 B2u 348 1055 707 0.330
C6H4F2 1,4-difluorobenzene 19 B2u 1633 3099 1466 0.527
C6H4F2 1,4-difluorobenzene 14 B1u 740 1157 417 0.640
C6H4F2 1,4-difluorobenzene 13 B1u 1014 1466 452 0.692
C6H4F2 1,4-difluorobenzene 12 B1u 1228 3087 1859 0.398
C6H4F2 1,4-difluorobenzene 6 Ag 450 1110 660 0.405
C6H4F2 1,4-difluorobenzene 4 Ag 1140 1574 434 0.724
C6H4F2 1,4-difluorobenzene 3 Ag 1250 3100 1850 0.403
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 16 A 137 286 149 0.479
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 16 A 137 286 149 0.479
C5H8 1,4-Pentadiene 17 A 102 85 -17 1.204
C5H8 1,4-Pentadiene 17 A 102 85 -17 1.204
C5H8 1,4-Pentadiene 17 A 102 85 -17 1.204
C5H8 1,4-Pentadiene 17 A 102 85 -17 1.204
C5H8 1,4-Pentadiene 17 A 102 85 -17 1.204
C5H8 1,4-Pentadiene 17 A 102 85 -17 1.204
C6H10 1,5-Hexadiene 14 Ag 351 259 -92 1.357
C6H10 1,5-Hexadiene 14 Ag 351 259 -92 1.357
C6H10 1,5-Hexadiene 14 Ag 351 259 -92 1.357
C6H10 1,5-Hexadiene 14 Ag 351 259 -92 1.357
C6H10 1,5-Hexadiene 14 Ag 351 259 -92 1.357
C6H10 1,5-Hexadiene 14 Ag 351 259 -92 1.357
C6H10 1,5-Hexadiene 20 Au 649 531 -118 1.221
C6H10 1,5-Hexadiene 20 Au 649 532 -117 1.221
C6H10 1,5-Hexadiene 20 Au 649 531 -118 1.221
C6H10 1,5-Hexadiene 20 Au 649 532 -117 1.221
C6H10 1,5-Hexadiene 20 Au 649 531 -118 1.221
C6H10 1,5-Hexadiene 20 Au 649 532 -117 1.221
C6H10 1,5-Hexadiene 29 Bg 264 90 -174 2.924
C6H10 1,5-Hexadiene 29 Bg 264 90 -174 2.919
C6H10 1,5-Hexadiene 29 Bg 264 90 -174 2.924
C6H10 1,5-Hexadiene 29 Bg 264 90 -174 2.919
C6H10 1,5-Hexadiene 29 Bg 264 90 -174 2.924
C6H10 1,5-Hexadiene 29 Bg 264 90 -174 2.919
COBr2 Carbonic dibromide 4 B1 757 500 -257 1.515
COBr2 Carbonic dibromide 6 B2 512 332 -180 1.540
C5H8 1,2-Butadiene, 3-methyl- 22 B1 443 362 -81 1.224
C5H8 1,2-Butadiene, 3-methyl- 22 B1 443 362 -81 1.224
C5H8 1,2-Butadiene, 3-methyl- 22 B1 443 362 -81 1.224
C5H8 1,2-Butadiene, 3-methyl- 22 B1 443 362 -81 1.224
C5H8 1,2-Butadiene, 3-methyl- 22 B1 443 362 -81 1.224
C5H8 1,2-Butadiene, 3-methyl- 22 B1 443 362 -81 1.224
C5H6S Thiophene, 3-methyl- 27 A" 594 482 -112 1.232
C5H6S Thiophene, 3-methyl- 27 A" 594 482 -112 1.232
C5H6S Thiophene, 3-methyl- 27 A" 594 482 -112 1.232
C5H6S Thiophene, 3-methyl- 27 A" 594 482 -112 1.232
C5H6S Thiophene, 3-methyl- 27 A" 594 482 -112 1.232
C5H6S Thiophene, 3-methyl- 27 A" 594 482 -112 1.232
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.268
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.268
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.268
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.268
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.268
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.268
C6H8 1,4-Cyclohexadiene 19 B1u 108 43 -65 2.534
C6H8 1,4-Cyclohexadiene 19 B1u 108 43 -65 2.534
C6H8 1,4-Cyclohexadiene 23 B2g 403 265 -138 1.520
C6H8 1,4-Cyclohexadiene 23 B2g 403 265 -138 1.520
CO+ carbon monoxide cation 1 Σ 2214 2720 505 0.814
CO+ carbon monoxide cation 1 Σ 2214 2720 505 0.814
CO+ carbon monoxide cation 1 Σ 2214 2720 505 0.814
CO+ carbon monoxide cation 1 Σ 2214 2720 505 0.814
CH2D2 methane-d2 6 B1 3013 2274 -739 1.325
CH2D2 methane-d2 8 B2 2234 3070 836 0.728
C2F2 difluoroacetylene 4 Πg 270 211 -59 1.282
C4H2N2 Fumaronitrile 9 Au 545 452 -93 1.207
C4H2N2 Fumaronitrile 9 Au 545 452 -93 1.206
C4H2N2 Fumaronitrile 9 Au 545 452 -93 1.207
C4H2N2 Fumaronitrile 9 Au 545 452 -93 1.206
C4H2N2 Fumaronitrile 9 Au 545 452 -93 1.207
C4H2N2 Fumaronitrile 9 Au 545 452 -93 1.206
C4H2N2 Fumaronitrile 12 Bg 383 314 -69 1.220
C4H2N2 Fumaronitrile 12 Bg 383 314 -69 1.221
C4H2N2 Fumaronitrile 12 Bg 383 314 -69 1.220
C4H2N2 Fumaronitrile 12 Bg 383 314 -69 1.221
C4H2N2 Fumaronitrile 12 Bg 383 314 -69 1.220
C4H2N2 Fumaronitrile 12 Bg 383 314 -69 1.221
C4H2N2 Fumaronitrile 18 Bu 148 123 -25 1.201
C4H2N2 Fumaronitrile 18 Bu 148 123 -25 1.201
C4H2N2 Fumaronitrile 18 Bu 148 123 -25 1.201
C6H8 1,3,5-Hexatriene, (E)- 24 Bg 217 137 -80 1.579
C6H8 1,3,5-Hexatriene, (E)- 24 Bg 217 138 -79 1.575
C6H8 1,3,5-Hexatriene, (E)- 24 Bg 217 137 -80 1.579
C6H8 1,3,5-Hexatriene, (E)- 24 Bg 217 138 -79 1.575
C6H8 1,3,5-Hexatriene, (E)- 24 Bg 217 137 -80 1.579
C6H8 1,3,5-Hexatriene, (E)- 24 Bg 217 138 -79 1.575
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 138 -32 1.234
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 138 -32 1.233
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 138 -32 1.234
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 138 -32 1.233
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 138 -32 1.234
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 138 -32 1.233
C4H6 Cyclobutene 13 A2 325 267 -58 1.216
C4H6 Cyclobutene 13 A2 325 267 -58 1.217
C4H6 Cyclobutene 13 A2 325 267 -58 1.216
C4H6 Cyclobutene 13 A2 325 267 -58 1.217
C4H6 Cyclobutene 13 A2 325 267 -58 1.216
C4H6 Cyclobutene 13 A2 325 267 -58 1.217
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 311 -145 1.467
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 311 -145 1.467
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 311 -145 1.467
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 311 -145 1.467
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 92 -79 1.850
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 93 -78 1.845
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 92 -79 1.850
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 93 -78 1.845
CH3OCH2CN Methoxyacetonitrile 15 A' 243 159 -84 1.526
CH3OCH2CN Methoxyacetonitrile 15 A' 243 159 -84 1.526
CH3OCH2CN Methoxyacetonitrile 24 A" 113 72 -41 1.560
CH3OCH2CN Methoxyacetonitrile 24 A" 113 72 -41 1.560
CN Cyano radical 1 Σ 2069 2687 619 0.770
C6H5O phenoxy radical 19 B1 472 358 -114 1.318
C2H Ethynyl radical 2 Σ 1841 2325 484 0.792
C2H Ethynyl radical 3 Π 372 751 379 0.495
CH3OO methylperoxy radical 12 A" 170 119 -51 1.425
CH3OO methylperoxy radical 12 A" 170 119 -51 1.428
CH3OO methylperoxy radical 12 A" 170 119 -51 1.425
CH3OO methylperoxy radical 12 A" 170 119 -51 1.428
CH3OO methylperoxy radical 12 A" 170 119 -51 1.425
CH3OO methylperoxy radical 12 A" 170 119 -51 1.428
CH3 Methyl radical 2 A2" 606 444 -163 1.366
CH3 Methyl radical 2 A2" 606 444 -163 1.366
CH3 Methyl radical 2 A2" 606 444 -163 1.366
CH3 Methyl radical 2 A2" 606 444 -163 1.366
HOCO Hydrocarboxyl radical 1 A' 3316 1041 -2275 3.185
HOCO Hydrocarboxyl radical 2 A' 1797 1030 -767 1.745
HOCO Hydrocarboxyl radical 3 A' 1261 1028 -233 1.227
HOCO Hydrocarboxyl radical 4 A' 1088 569 -519 1.911
CH2OH Hydroxymethyl radical 8 A 482 703 221 0.686
CH2OH Hydroxymethyl radical 8 A 482 703 221 0.686
CH2OH Hydroxymethyl radical 8 A 482 703 221 0.686
CH2OH Hydroxymethyl radical 9 A 234 428 194 0.546
CH2OH Hydroxymethyl radical 9 A 234 428 194 0.546
CH2OH Hydroxymethyl radical 9 A 234 428 194 0.546
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 859 -277 1.323
C6H8 1,3,5-Hexatriene, (Z)- 18 A2 331 274 -57 1.209
C6H8 1,3,5-Hexatriene, (Z)- 22 B1 818 548 -270 1.492
C6H8 1,3,5-Hexatriene, (Z)- 23 B1 589 70 -519 8.389
C6H8 1,3,5-Hexatriene, (Z)- 28 B2 3050 1594 -1456 1.913
C6H8 1,3,5-Hexatriene, (Z)- 33 B2 1148 924 -224 1.242
C6H8 1,3,5-Hexatriene, (Z)- 34 B2 950 649 -301 1.464
C6H8 1,3,5-Hexatriene, (Z)- 35 B2 479 329 -150 1.455
H2CCCCH2 Butatriene 10 B2g 544 433 -111 1.258
H2CCCCH2 Butatriene 10 B2g 544 430 -114 1.265
H2CCCCH2 Butatriene 10 B2g 544 433 -111 1.258
H2CCCCH2 Butatriene 10 B2g 544 430 -114 1.265
H2CCCCH2 Butatriene 10 B2g 544 433 -111 1.258
H2CCCCH2 Butatriene 10 B2g 544 430 -114 1.265
CCl3 Trichloromethyl radical 2 A1 251 359 108 0.700
CH2CHO Vinyloxy radical 10 A" 703 1007 304 0.698
CH2CHO Vinyloxy radical 12 A" 404 324 -80 1.245
C4H6 Methylenecyclopropane 17 B1 360 241 -119 1.497
C4H6 Methylenecyclopropane 17 B1 360 240 -120 1.497
C4H6 Methylenecyclopropane 17 B1 360 241 -119 1.497
C4H6 Methylenecyclopropane 17 B1 360 240 -120 1.497
C4H6 Methylenecyclopropane 17 B1 360 241 -119 1.497
C4H6 Methylenecyclopropane 17 B1 360 240 -120 1.497
C2Cl2+ dichloroacetylene cation 4 Πg 318 204 -114 1.559
C2Cl2+ dichloroacetylene cation 5 Πu 233 164 -69 1.417
ClFO3 Perchloryl fluoride 3 A1 549 455 -94 1.207
ClFO3 Perchloryl fluoride 6 E 405 326 -79 1.244
SiO2 silicon dioxide 3 Πu 273 202 -70 1.348
BF3+ boron trifluoride cation 3 E' 1662 2087 425 0.796
O2+ diatomic oxygen cation 1 Σg 1906 1273 -633 1.498
O2+ diatomic oxygen cation 1 Σg 1906 1273 -633 1.498
O2+ diatomic oxygen cation 1 Σg 1906 1273 -633 1.498
O2+ diatomic oxygen cation 1 Σg 1906 1273 -633 1.498
AsH3+ Arsine cation 2 A1 452 682 230 0.663
FNO3 Fluorine nitrate 6 A' 455 354 -101 1.284
FOOF Perfluoroperoxide 3 A 360 241 -119 1.492
FOOF Perfluoroperoxide 4 A 202 126 -76 1.609
O3 Ozone 3 B2 1042 2256 1213 0.462
O3 Ozone 3 B2 1042 2256 1213 0.462
O3 Ozone 3 B2 1042 2256 1213 0.462
O3 Ozone 3 B2 1042 2256 1213 0.462
O3 Ozone 3 B2 1042 2256 1213 0.462
O3 Ozone 3 B2 1042 2256 1213 0.462
NO Nitric oxide 1 Σ 1904 3625 1721 0.525
N2O4 Dinitrogen tetroxide 9 B2u 265 166 -99 1.596
N2O4 Dinitrogen tetroxide 9 B2u 265 166 -99 1.598
N2O4 Dinitrogen tetroxide 9 B2u 265 166 -99 1.596
N2O4 Dinitrogen tetroxide 9 B2u 265 166 -99 1.598
N2O4 Dinitrogen tetroxide 9 B2u 265 166 -99 1.596
N2O4 Dinitrogen tetroxide 9 B2u 265 166 -99 1.598
N2O3 Dinitrogen trioxide 7 A' 205 166 -39 1.233
N2O3 Dinitrogen trioxide 7 A' 205 166 -39 1.233
N2O3 Dinitrogen trioxide 7 A' 205 166 -39 1.233
N2O3 Dinitrogen trioxide 9 A" 63 151 88 0.417
N2O3 Dinitrogen trioxide 9 A" 63 151 88 0.417
N2O3 Dinitrogen trioxide 9 A" 63 151 88 0.417
NO2 Nitrogen dioxide 3 B2 1618 2171 553 0.745
NO2 Nitrogen dioxide 3 B2 1618 2170 552 0.746
NO2 Nitrogen dioxide 3 B2 1618 2171 553 0.745
NO2 Nitrogen dioxide 3 B2 1618 2170 552 0.746
NO2 Nitrogen dioxide 3 B2 1618 2171 553 0.745
NO2 Nitrogen dioxide 3 B2 1618 2170 552 0.746
C3 carbon trimer 3 Πu 63 100 37 0.632
C3 carbon trimer 3 Πu 63 99 36 0.639
C3 carbon trimer 3 Πu 63 100 37 0.632
C3 carbon trimer 3 Πu 63 99 36 0.639
C5H5- cylopentadienyl anion 4 A2" 710 587 -123 1.209
C5H5- cylopentadienyl anion 14 E2" 600 462 -138 1.299
PCl5 Phosphorus pentachloride 2 A1' 370 273 -97 1.356
N2O4 Dinitrogen tetroxide 3 Ag 265 216 -49 1.230
N2O4 Dinitrogen tetroxide 3 Ag 265 216 -49 1.230
N2O4 Dinitrogen tetroxide 3 Ag 265 216 -49 1.230
N2O4 Dinitrogen tetroxide 3 Ag 265 216 -49 1.230
N2O4 Dinitrogen tetroxide 3 Ag 265 216 -49 1.230
N2O4 Dinitrogen tetroxide 3 Ag 265 216 -49 1.230
PS phosphorus sulfide 1 Σ 739 1184 445 0.624
NS+ nitrogen sulfide cation 1 Σ 1415 1163 -252 1.217
Li2O dilithium oxide 3 Πu 112 61 -50 1.822
FO Oxygen monofluoride 1 Σ 1053 1498 445 0.703
FO Oxygen monofluoride 1 Σ 1053 2166 1113 0.486
FO Oxygen monofluoride 1 Σ 1053 1498 445 0.703
FO Oxygen monofluoride 1 Σ 1053 2166 1113 0.486
CaOH Calcium monohydroxide 2 Σ 353 545 192 0.648
CaOH Calcium monohydroxide 3 Π 609 408 -201 1.494
SF5Cl sulfur chloropentafluoride 5 B1 625 437 -188 1.429
SF5Cl sulfur chloropentafluoride 7 B2 505 298 -207 1.692
SF5Cl sulfur chloropentafluoride 11 E 397 239 -158 1.663
PO Phosphorus monoxide 1 Σ 1233 3147 1913 0.392
PO Phosphorus monoxide 1 Σ 1233 3145 1911 0.392
PO Phosphorus monoxide 1 Σ 1233 3147 1913 0.392
PO Phosphorus monoxide 1 Σ 1233 3145 1911 0.392
AlO Aluminum monoxide 1 Σ 979 411 -569 2.385
SCN thiocyanato radical 1 Σ 1942 2412 470 0.805
ClOO chloroperoxy radical 2 A' 414 1017 603 0.407
ClOO chloroperoxy radical 2 A' 414 1017 603 0.407
ClOO chloroperoxy radical 2 A' 414 1017 603 0.407
ClOO chloroperoxy radical 2 A' 414 1017 603 0.407
ClOO chloroperoxy radical 2 A' 414 1017 603 0.407
ClOO chloroperoxy radical 2 A' 414 1017 603 0.407
ClOO chloroperoxy radical 3 A' 201 464 263 0.434
ClOO chloroperoxy radical 3 A' 201 464 263 0.434
ClOO chloroperoxy radical 3 A' 201 464 263 0.434
ClOO chloroperoxy radical 3 A' 201 464 263 0.434
ClOO chloroperoxy radical 3 A' 201 464 263 0.434
ClOO chloroperoxy radical 3 A' 201 464 263 0.434
ClONO2 Chlorine nitrate 6 A' 434 340 -94 1.277
PN Phosphorus mononitride 1 Σ 1337 1090 -247 1.227
FO2 Dioxygen monofluoride 1 A' 1487 2787 1300 0.534
FO2 Dioxygen monofluoride 2 A' 579 1182 603 0.490
FO2 Dioxygen monofluoride 3 A' 376 628 252 0.599
H2OH2O water dimer 8 A' 103 160 57 0.642
H2OH2O water dimer 8 A' 103 160 57 0.642
H2OH2O water dimer 8 A' 103 160 57 0.642
H2OH2O water dimer 11 A" 108 168 60 0.645
H2OH2O water dimer 11 A" 108 168 60 0.645
H2OH2O water dimer 11 A" 108 168 60 0.645
H2OH2O water dimer 12 A" 88 135 47 0.650
H2OH2O water dimer 12 A" 88 135 47 0.650
H2OH2O water dimer 12 A" 88 135 47 0.650
NCO isocyanato radical 1 Σ 1921 2355 434 0.816
H2POH Phosphinous acid 9 A" 375 262 -113 1.433
GeH2 germylene 1 A1 1856 935 -921 1.985
GeH2 germylene 2 A1 916 1983 1067 0.462
Cl3- trichloride anion 2 Σu 327 266 -61 1.230
AsN Arsenic mononitride 1 Σ 1069 856 -212 1.248
ZnCH3 Zinc monomethyl 6 E 315 603 288 0.522
NNS Nitrogen sulfide 1 Σ 2048 1678 -370 1.220
BrONO Bromine nitrite 4 A' 391 295 -96 1.326
Mg2 Magnesium diatomic 1 Σg 51 23 -28 2.258
Mg2 Magnesium diatomic 1 Σg 51 23 -28 2.258
Mg2 Magnesium diatomic 1 Σg 51 23 -28 2.258
Mg2 Magnesium diatomic 1 Σg 51 23 -28 2.258
ONONO Nitrosyl nitrite 9 B2 380 3 -377 109.345