return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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/aug-cc-pVTZ
Calculated values were scaled by 0.9615.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H6O2S Dimethyl sulfone 20 B1 262 204 -58 1.285
CH3SCH3+ dimethyl sulfide cation 15 B1 172 126 -46 1.367
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.531
CH3CH2CH2CH3 Butane 8 Ag 1151 818 -333 1.406
CH3CH2CH2CH3 Butane 36 Bu 271 2995 2724 0.090
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.684
C3F6 hexafluoropropene 21 A" 60 39 -21 1.555
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1013 -378 1.374
C3H6O Oxetane 18 B1 90 -21 -110 -4.370
C3O2 Carbon suboxide 7 Πu 61 43 -18 1.435
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 664 -2414 4.635
P(CH3)3 trimethylphosphine 22 E 259 200 -59 1.297
C6H6 Benzvalene 10 A1 996 746 -250 1.336
H2CS- thioformaldehyde anion 4 B1 450 299 -151 1.507
SiF2+ Silicon difluoride cation 2 A1 350 275 -75 1.273
CFCl2 dichlorofluoromethyl radical 2 A' 747 589 -158 1.267
CH2OH Hydroxymethyl radical 9 torsion A 234 390 156 0.600
HCCN cyanomethylene 5 Π 129 -250 -379 -0.515
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.650
CH2Cl chloromethyl radical 4 B1 402 205 -197 1.959
BF3+ boron trifluoride cation 5 B2 1791 698 -1093 2.565
BCl3+ Boron Trichloride cation 3 E' 1104 788 -316 1.400
AsSe Arsenic monoselenide 1 Σ 280 405 125 0.692
C3 carbon trimer 3 Πu 63 46 -17 1.380
S3 Sulfur trimer 2 A1 281 599 318 0.469
SiH2D2 silane-d2 6 B1 2183 1555 -628 1.404
SiH2D2 silane-d2 8 B2 1601 2151 550 0.744
GeF Germanium monofluoride 1 Σ 809 632 -177 1.280
B4H10 Tetraborane(10) 10 A1 827 643 -184 1.286
B4H10 Tetraborane(10) 11 A1 785 573 -212 1.369
B4H10 Tetraborane(10) 12 A1 559 197 -362 2.836
B4H10 Tetraborane(10) 19 A2 662 400 -262 1.654
Cl3- trichloride anion 2 Σu 327 254 -73 1.286
B5H9 pentaborane9 13 B1 240 595 355 0.403
B5H9 pentaborane9 16 B2 1036 778 -258 1.331
B5H9 pentaborane9 18 B2 600 474 -126 1.266
B5H9 pentaborane9 22 E 1409 1022 -387 1.379
OPCl Phosphorus oxychloride 2 A' 308 488 180 0.631
OPCl Phosphorus oxychloride 3 A' 492 297 -195 1.654
H2OH2O water dimer 8 A' 103 155 52 0.665
H2OH2O water dimer 12 A" 88 129 41 0.683
F3- trifluoride anion 2 Σu 550 402 -148 1.367
H2POH Phosphinous acid 9 A" 375 258 -117 1.453
Mg2 Magnesium diatomic 1 Σg 48 87 39 0.550
CHFCl Chlorofluoromethyl radical 6 A 540 397 -143 1.362
NH2NN+ hydrazoic acid, protonated 6 A' 489 324 -165 1.511
H2CNCN cyanamide, methylene 3 A' 2208 2964 755 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2242 621 0.723
C2H3NO Nitrosoethylene 11 A' 490 336 -154 1.460
SNO Nitrogen oxide sulfide 3 A' 792 497 -295 1.594
ONNO NO dimer 2 A1 239 414 174 0.579
ONNO NO dimer 3 A1 135 305 170 0.441
ONNO NO dimer 4 torsion A2 117 221 104 0.530
ONNO NO dimer 6 B2 429 736 307 0.583