return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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 TPSSh/cc-pVDZ
Calculated values were scaled by 0.9724.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 330 130 0.607
C2H6O2S Dimethyl sulfone 13 A2 326 257 -69 1.269
C2H6O2S Dimethyl sulfone 19 B1 396 315 -81 1.257
C2H6O2S Dimethyl sulfone 20 B1 262 193 -69 1.357
CH3SCH3+ dimethyl sulfide cation 15 B1 172 113 -59 1.518
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.239
CH3CH2CH2CH3 Butane 5 Ag 1442 405 -1037 3.564
CH3CH2CH2CH3 Butane 8 Ag 1151 820 -331 1.403
CH3CH2CH2CH3 Butane 36 Bu 271 3016 2745 0.090
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.698
CHSNH2 thioformamide 12 A" 393 286 -107 1.376
C3F6 hexafluoropropene 13 A' 289 232 -57 1.245
C3F6 hexafluoropropene 21 A" 60 22 -38 2.686
CF3CHF2 pentafluoroethane 18 torsion A" 75 52 -23 1.436
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1011 -380 1.375
C3H6O Oxetane 18 B1 90 23 -67 3.910
HCNO fulminic acid 5 torsion Π 224 -212 -436 -1.056
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 661 -2418 4.660
P(CH3)3 trimethylphosphine 22 E 259 196 -63 1.321
C6H6 Benzvalene 10 A1 996 740 -256 1.346
H2CS- thioformaldehyde anion 4 B1 450 -218 -668 -2.062
SiF2+ Silicon difluoride cation 2 A1 350 253 -97 1.382
CFCl2 dichlorofluoromethyl radical 2 A' 747 588 -159 1.271
C2H Ethynyl radical 3 torsion Π 372 -270 -642 -1.375
CH3 Methyl radical 2 torsion A2" 606 426 -180 1.423
CH2OH Hydroxymethyl radical 9 torsion A 234 444 210 0.527
HCCN cyanomethylene 5 Π 129 -300 -429 -0.430
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.653
CH2Cl chloromethyl radical 4 B1 402 -209 -611 -1.924
BF3+ boron trifluoride cation 5 B2 1791 1000 -791 1.790
PF5 Phosphorus pentafluoride 7 torsion E' 174 138 -36 1.258
CaBr2 Calcium dibromide 3 Πu 72 26 -46 2.742
OClO- Chlorine dioxide anion 2 A1 418 310 -108 1.347
BCl3+ Boron Trichloride cation 3 E' 1104 828 -276 1.333
N2O4 Dinitrogen tetroxide 9 B2u 265 195 -70 1.362
C3O Tricarbon monoxide 5 Π 109 159 50 0.684
SiC2 Silicon dicarbide 3 B2 196 66 -130 2.978
C3 carbon trimer 3 Πu 63 105 42 0.603
S3 Sulfur trimer 2 A1 281 572 291 0.491
SiH2D2 silane-d2 6 B1 2183 1578 -605 1.384
SiH2D2 silane-d2 8 B2 1601 2183 582 0.733
HSSSH trisulfane 5 A' 240 194 -46 1.240
B4H10 Tetraborane(10) 10 A1 827 647 -180 1.279
B4H10 Tetraborane(10) 11 A1 785 545 -240 1.440
B4H10 Tetraborane(10) 12 A1 559 190 -369 2.947
B4H10 Tetraborane(10) 19 A2 662 381 -281 1.738
BH3PH3 borane phosphine 12 E 447 357 -90 1.251
B5H9 pentaborane9 13 B1 240 590 350 0.407
B5H9 pentaborane9 16 B2 1036 779 -257 1.330
B5H9 pentaborane9 18 B2 600 456 -144 1.315
B5H9 pentaborane9 22 E 1409 1036 -373 1.360
OPCl Phosphorus oxychloride 2 A' 308 470 162 0.656
OPCl Phosphorus oxychloride 3 A' 492 285 -207 1.728
H2OH2O water dimer 7 A' 143 210 67 0.681
H2OH2O water dimer 8 A' 103 156 53 0.662
H2OH2O water dimer 11 A" 108 189 81 0.573
H2OH2O water dimer 12 A" 88 28 -60 3.169
H2POH Phosphinous acid 9 A" 375 223 -153 1.686
Mg2 Magnesium diatomic 1 Σg 48 91 43 0.526
CHFCl Chlorofluoromethyl radical 6 A 540 386 -154 1.399
H2CNCN cyanamide, methylene 3 A' 2208 2988 780 0.739
H2CNCN cyanamide, methylene 4 A' 1621 2215 594 0.732
C2H3NO Nitrosoethylene 11 A' 490 319 -171 1.535
SNO Nitrogen oxide sulfide 3 A' 792 493 -300 1.608
ONNO NO dimer 2 A1 239 408 169 0.586
ONNO NO dimer 3 A1 135 308 174 0.436
ONNO NO dimer 4 torsion A2 117 246 129 0.476
ONNO NO dimer 6 B2 429 688 259 0.624
ClONO chlorine nitrite 5 A' 270 183 -87 1.473