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Bad vibrational frequency predictions

19 02 11 15 45

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=FULL/6-311G**
Calculated values were scaled by 0.9486.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 377 118 0.687
CH3COOH Acetic acid 18 torsion A" 93 71 -22 1.302
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 333 119 0.643
HCN+ hydrogen cyanide cation 1 Σ 3050 3663 613 0.833
HCN+ hydrogen cyanide cation 2 Σ 1800 2755 955 0.653
CH2I2 Diiodomethane 3 A1 704 473 -231 1.489
CH2I2 Diiodomethane 4 A1 285 116 -169 2.461
CH2I2 Diiodomethane 7 B1 896 701 -195 1.279
CH2I2 Diiodomethane 9 B2 738 576 -162 1.282
C6H5CN phenyl cyanide 19 B1 688 531 -157 1.297
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 364 -323 1.885
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 95 -27 1.288
CH2ClCHO chloroacetaldehyde 15 torsion A 27 65 38 0.415
CH2ClCHO chloroacetaldehyde 15 A" 59 156 97 0.378
C5H12 Pentane 23 A2 131 91 -40 1.441
C3F6 hexafluoropropene 21 A" 60 36 -24 1.658
NH2CN cyanamide 5 torsion A' 408 674 266 0.605
CH3CCCH3 2-Butyne 16 E" 371 275 -96 1.349
HCNO fulminic acid 5 torsion Π 224 -303 -527 -0.740
C5H8 Cyclopentene 18 torsion A' 254 182 -72 1.398
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 653 -2426 4.713
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 146 -47 1.320
CHSNH2 thioformamide 12 A" 393 73 -320 5.353
CO+ carbon monoxide cation 1 Σ 2184 2735 551 0.799
C6H6 Benzvalene 10 A1 996 730 -266 1.364
C6H5Cl chlorobenzene 18 B1 685 424 -261 1.615
H2CS- thioformaldehyde anion 4 B1 450 -41 -491 -10.950
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 254 -83 1.329
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.696
CaO Calcium monoxide 1 Σ 723 507 -216 1.426
LiOH lithium hydroxide 3 Π 257 374 117 0.686
NaOH sodium hydroxide 3 torsion Π 300 226 -74 1.326
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.538
CH3CH2CH2CH3 Butane 8 Ag 1151 821 -330 1.402
CH3CH2CH2CH3 Butane 30 Bu 1461 2918 1457 0.501
CH3CH2CH2CH3 Butane 36 Bu 271 3004 2733 0.090
C6H4O2 parabenzoquinone 17 B2g 241 147 -94 1.635
C6H4O2 parabenzoquinone 30 B3u 109 82 -27 1.327
C6H5CHO benzaldehyde 32 A" 688 411 -277 1.673
C9H8 Indene 40 A" 690 498 -192 1.387
C9H8 Indene 41 A" 549 376 -172 1.458
C13H10 Fluorene 29 A2 566 343 -223 1.651
C13H10 Fluorene 30 A2 430 248 -182 1.734
C13H10 Fluorene 31 A2 270 211 -59 1.278
CH3COOCH3 methyl acetate 27 torsion A" 110 38 -72 2.862
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 54 -21 1.381
CH3SCH3+ dimethyl sulfide cation 15 B1 172 134 -38 1.282
CHONH2 formamide 12 torsion A" 289 -236 -525 -1.223
C2H4+ Ethylene cation 4 torsion Au 84 -126 -210 -0.666
C6H6 Benzene 8 B2g 703 391 -312 1.798
C2Cl6 hexachloroethane 4 A1u 61 92 31 0.666
CH3OH Methyl alcohol 12 torsion A" 200 329 129 0.608
C4H10O Ethoxy ethane 12 A1 240 185 -55 1.294
C4H10O Ethoxy ethane 20 A2 137 77 -60 1.773
C6F6 hexafluorobenzene 7 B2g 719 340 -379 2.115
C6F6 hexafluorobenzene 8 B2g 205 126 -79 1.625
C4H6O2 2,3-Butanedione 21 torsion Bg 240 121 -119 1.990
C4H2 Diacetylene 7 Πg 482 375 -107 1.284
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1018 -373 1.366
C6H5F Fluorobenzene 18 B1 685 504 -181 1.359
C3H6O Oxetane 18 B1 90 -40 -130 -2.237
C6H4F2 1,4-difluorobenzene 16 B2g 692 530 -162 1.305
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 400 -272 1.681
C5H8 1,4-Pentadiene 16 A 137 290 153 0.473
P(CH3)3 trimethylphosphine 22 E 259 188 -71 1.375
C6H8 1,4-Cyclohexadiene 19 B1u 108 65 -43 1.653
C6H8 1,4-Cyclohexadiene 23 B2g 403 309 -94 1.303
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.679
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 321 -135 1.420
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 112 -59 1.520
CH2NH+ Methanimine cation 4 A' 1370 1793 423 0.764
CN Cyano radical 1 Σ 2042 2714 672 0.752
C2H Ethynyl radical 2 Σ 1841 2349 508 0.784
C2H Ethynyl radical 3 torsion Π 372 801 429 0.464
CH3 Methyl radical 2 torsion A2" 606 402 -204 1.508
HCCN cyanomethylene 5 Π 129 -463 -592 -0.279
CHCl2 dichloromethyl radical 4 A' 190 306 116 0.620
CH2CHO Vinyloxy radical 10 A" 703 1019 316 0.690
C4H6 Methylenecyclopropane 17 B1 360 261 -99 1.382
CH2Cl chloromethyl radical 4 B1 402 -169 -571 -2.378
HNC+ hydrogen isocyanide cation 2 Σ 2195 2655 460 0.827
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 855 -281 1.329
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 118 -146 2.229
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 88 -270 4.052
CH2OH Hydroxymethyl radical 8 torsion A 482 690 208 0.699
CH2OH Hydroxymethyl radical 9 torsion A 234 442 208 0.530
C2Cl2 dichloroacetylene 4 Πg 333 177 -156 1.878
BF3+ boron trifluoride cation 5 B2 1791 3289 1498 0.545
O2+ diatomic oxygen cation 1 Σg 1873 1414 -459 1.325
HN3+ Hydrazoic acid cation 2 A' 1850 3209 1359 0.577
FOOF Perfluoroperoxide 3 A 360 233 -127 1.544
FOOF Perfluoroperoxide 4 torsion A 202 129 -73 1.567
CaBr2 Calcium dibromide 3 Πu 72 34 -38 2.114
CaF2 Calcium difluoride 2 A1 120 59 -61 2.036
ZnCl Zinc monochloride 1 Σ 388 300 -88 1.293
O3 Ozone 3 B2 1042 2156 1114 0.483
NO Nitric oxide 1 Σ 1876 3353 1477 0.560
NO2 Nitrogen dioxide 3 B2 1618 2381 763 0.680
BCl3+ Boron Trichloride cation 3 E' 1104 1517 413 0.728
N2O4 Dinitrogen tetroxide 9 B2u 265 196 -69 1.351
N2O3 Dinitrogen trioxide 9 torsion A" 63 164 101 0.383
C3O Tricarbon monoxide 5 Π 109 157 48 0.693
GaO Gallium monoxide 1 Σ 755 588 -167 1.283
NaO2 Sodium superoxide 3 B2 333 870 537 0.382
VO Vanadium monoxide 1 Σ 1002 1823 821 0.549
Li2O dilithium oxide 3 Πu 112 58 -53 1.912
FO Oxygen monofluoride 1 Σ 1033 2333 1300 0.443
C3 carbon trimer 3 Πu 63 173 110 0.366
LiO2 Lithium dioxide 3 B2 509 1087 578 0.468
ClNO2 Nitryl chloride 3 A1 364 280 -84 1.300
SiH2D2 silane-d2 6 B1 2183 1605 -578 1.360
SiH2D2 silane-d2 8 B2 1601 2221 620 0.721
PO Phosphorus monoxide 1 Σ 1220 3549 2329 0.344
AlO Aluminum monoxide 1 Σ 965 745 -220 1.295
GeF Germanium monofluoride 1 Σ 809 634 -175 1.277
SCN thiocyanato radical 1 Σ 1942 2408 466 0.807
ClOO chloroperoxy radical 2 A' 414 1058 645 0.391
ClOO chloroperoxy radical 3 A' 201 488 286 0.413
B4H10 Tetraborane(10) 11 A1 785 566 -219 1.386
B4H10 Tetraborane(10) 12 A1 559 222 -337 2.515
B4H10 Tetraborane(10) 19 A2 662 400 -262 1.656
B4H10 Tetraborane(10) 36 B2 236 350 114 0.675
B5H9 pentaborane9 13 B1 240 586 346 0.409
B5H9 pentaborane9 16 B2 1036 769 -267 1.348
B5H9 pentaborane9 18 B2 600 467 -133 1.286
B5H9 pentaborane9 22 E 1409 1042 -367 1.352
OPCl Phosphorus oxychloride 2 A' 308 460 152 0.670
OPCl Phosphorus oxychloride 3 A' 492 288 -204 1.708
NCO isocyanato radical 1 Σ 1921 2354 433 0.816
H2POH Phosphinous acid 9 A" 375 261 -114 1.435
AsN Arsenic mononitride 1 Σ 1058 827 -231 1.280
Mg2 Magnesium diatomic 1 Σg 48 29 -19 1.641
ClOF3 Chlorine trifluoride oxide 5 A' 319 248 -71 1.286
CHFCl Chlorofluoromethyl radical 6 A 540 399 -141 1.354
ZnCH3 Zinc monomethyl 6 E 315 599 284 0.526
H2CNCN cyanamide, methylene 3 A' 2208 2966 758 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2074 453 0.782
SNO Nitrogen oxide sulfide 3 A' 792 532 -260 1.488
ONNO NO dimer 3 A1 135 297 163 0.452
ONNO NO dimer 4 torsion A2 117 265 148 0.442
SSCl2 Thiothionyl chloride 5 A" 377 292 -85 1.289
ONONO Nitrosyl nitrite 9 B2 380 221 -159 1.722