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 PBE1PBE/6-311G**
Calculated values were scaled by 0.9594.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 319 119 0.627
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.265
CH2I2 Diiodomethane 3 A1 704 477 -227 1.475
CH2I2 Diiodomethane 4 A1 285 114 -171 2.495
CH2I2 Diiodomethane 7 B1 896 698 -198 1.283
CH2I2 Diiodomethane 9 B2 738 569 -169 1.298
CHONH2 formamide 12 torsion A" 289 222 -67 1.300
CH3SCH3+ dimethyl sulfide cation 15 B1 172 117 -55 1.469
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.528
CH3CH2CH2CH3 Butane 8 Ag 1151 818 -333 1.407
CH3CH2CH2CH3 Butane 36 Bu 271 2995 2724 0.090
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.653
C3F6 hexafluoropropene 21 A" 60 27 -33 2.205
CF3CHF2 pentafluoroethane 18 torsion A" 75 60 -15 1.254
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1017 -374 1.368
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 664 -2415 4.640
P(CH3)3 trimethylphosphine 22 E 259 200 -59 1.295
C6H6 Benzvalene 10 A1 996 742 -254 1.342
H2CS- thioformaldehyde anion 4 B1 450 156 -294 2.878
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.290
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.690
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.318
CFCl2 dichlorofluoromethyl radical 2 A' 747 594 -153 1.258
CH3 Methyl radical 2 torsion A2" 606 476 -131 1.274
CH2OH Hydroxymethyl radical 9 torsion A 234 418 184 0.560
HCCN cyanomethylene 5 Π 129 -221 -350 -0.584
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.633
CH2Cl chloromethyl radical 4 B1 402 168 -234 2.387
BF3+ boron trifluoride cation 5 B2 1791 647 -1144 2.770
CaBr2 Calcium dibromide 3 Πu 72 25 -47 2.868
ZnF Zinc monofluoride 1 Σ 616 467 -149 1.319
OClO- Chlorine dioxide anion 2 A1 418 328 -90 1.275
BCl3+ Boron Trichloride cation 3 E' 1104 803 -301 1.374
AsSe Arsenic monoselenide 1 Σ 280 401 121 0.698
S3 Sulfur trimer 2 A1 281 574 293 0.490
SiH2D2 silane-d2 6 B1 2183 1558 -625 1.401
SiH2D2 silane-d2 8 B2 1601 2156 555 0.743
GeF Germanium monofluoride 1 Σ 809 631 -178 1.282
B4H10 Tetraborane(10) 10 A1 827 643 -184 1.287
B4H10 Tetraborane(10) 11 A1 785 570 -215 1.377
B4H10 Tetraborane(10) 12 A1 559 198 -361 2.823
B4H10 Tetraborane(10) 19 A2 662 398 -264 1.665
Cl3- trichloride anion 2 Σu 327 250 -77 1.307
B5H9 pentaborane9 13 B1 240 594 354 0.404
B5H9 pentaborane9 16 B2 1036 773 -263 1.340
B5H9 pentaborane9 18 B2 600 471 -129 1.273
B5H9 pentaborane9 22 E 1409 1021 -388 1.380
OPCl Phosphorus oxychloride 2 A' 308 472 164 0.652
OPCl Phosphorus oxychloride 3 A' 492 295 -197 1.669
H2OH2O water dimer 11 A" 108 164 56 0.660
H2OH2O water dimer 12 A" 88 49 -39 1.781
H2POH Phosphinous acid 9 A" 375 250 -125 1.501
Mg2 Magnesium diatomic 1 Σg 48 87 39 0.549
CHFCl Chlorofluoromethyl radical 6 A 540 398 -142 1.358
NH2NN+ hydrazoic acid, protonated 6 A' 489 194 -295 2.519
H2CNCN cyanamide, methylene 3 A' 2208 2959 751 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2250 629 0.720
C2H3NO Nitrosoethylene 11 A' 490 332 -158 1.474
SNO Nitrogen oxide sulfide 3 A' 792 505 -288 1.570
ONNO NO dimer 2 A1 239 396 156 0.605
ONNO NO dimer 3 A1 135 311 177 0.432
ONNO NO dimer 4 torsion A2 117 240 123 0.487
ONNO NO dimer 6 B2 429 721 292 0.595