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 HSEh1PBE/cc-pVDZ
Calculated values were scaled by 0.9619.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 324 124 0.617
C2H6O2S Dimethyl sulfone 20 B1 262 199 -63 1.315
CHONH2 formamide 12 torsion A" 289 85 -204 3.401
CH3SCH3+ dimethyl sulfide cation 15 B1 172 118 -54 1.453
CH3CH2CH2CH3 Butane 5 Ag 1442 412 -1030 3.503
CH3CH2CH2CH3 Butane 8 Ag 1151 824 -327 1.397
CH3CH2CH2CH3 Butane 36 Bu 271 3018 2747 0.090
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.677
CH2ClCHO chloroacetaldehyde 15 torsion A 27 58 31 0.466
CH2ClCHO chloroacetaldehyde 15 A" 59 178 119 0.331
CHSNH2 thioformamide 12 A" 393 310 -83 1.269
C3F6 hexafluoropropene 21 A" 60 26 -34 2.341
CF3CHF2 pentafluoroethane 18 torsion A" 75 56 -19 1.342
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1026 -365 1.355
C3H6O Oxetane 18 B1 90 46 -44 1.965
HCNO fulminic acid 5 torsion Π 224 153 -71 1.462
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 660 -2419 4.668
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.303
C6H6 Benzvalene 10 A1 996 740 -256 1.346
H2CS- thioformaldehyde anion 4 B1 450 -109 -559 -4.115
SiF2+ Silicon difluoride cation 2 A1 350 254 -96 1.376
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.313
CFCl2 dichlorofluoromethyl radical 2 A' 747 599 -148 1.248
CH3 Methyl radical 2 torsion A2" 606 445 -161 1.362
CH2OH Hydroxymethyl radical 9 torsion A 234 423 189 0.553
HCCN cyanomethylene 5 Π 129 -253 -382 -0.510
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.645
CH2Cl chloromethyl radical 4 B1 402 -61 -463 -6.612
HClO4 perchloric acid 12 A" 191 145 -46 1.322
BF3+ boron trifluoride cation 5 B2 1791 630 -1161 2.843
CaBr2 Calcium dibromide 3 Πu 72 27 -45 2.686
OClO- Chlorine dioxide anion 2 A1 418 326 -92 1.283
BCl3+ Boron Trichloride cation 3 E' 1104 817 -287 1.351
C3O Tricarbon monoxide 5 Π 109 159 50 0.686
AsSe Arsenic monoselenide 1 Σ 280 403 123 0.695
SiC2 Silicon dicarbide 3 B2 196 85 -112 2.318
C3 carbon trimer 3 Πu 63 113 49 0.563
S3 Sulfur trimer 2 A1 281 587 306 0.478
SiH2D2 silane-d2 6 B1 2183 1543 -640 1.414
SiH2D2 silane-d2 8 B2 1601 2136 535 0.750
B4H10 Tetraborane(10) 10 A1 827 635 -192 1.303
B4H10 Tetraborane(10) 11 A1 785 566 -219 1.387
B4H10 Tetraborane(10) 12 A1 559 199 -360 2.815
B4H10 Tetraborane(10) 19 A2 662 394 -268 1.681
BH3PH3 borane phosphine 12 E 447 358 -89 1.249
B5H9 pentaborane9 13 B1 240 591 351 0.406
B5H9 pentaborane9 16 B2 1036 766 -270 1.352
B5H9 pentaborane9 18 B2 600 467 -133 1.284
B5H9 pentaborane9 22 E 1409 1005 -404 1.402
OPCl Phosphorus oxychloride 2 A' 308 482 174 0.640
OPCl Phosphorus oxychloride 3 A' 492 290 -202 1.695
H2POH Phosphinous acid 9 A" 375 231 -144 1.622
Mg2 Magnesium diatomic 1 Σg 48 88 40 0.543
CHFCl Chlorofluoromethyl radical 6 A 540 394 -146 1.371
NH2NN+ hydrazoic acid, protonated 6 A' 489 346 -143 1.412
H2CNCN cyanamide, methylene 3 A' 2208 2974 766 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2254 633 0.719
C2H3NO Nitrosoethylene 11 A' 490 328 -162 1.494
SNO Nitrogen oxide sulfide 3 A' 792 497 -296 1.595
ONNO NO dimer 2 A1 239 408 169 0.587
ONNO NO dimer 3 A1 135 326 191 0.413
ONNO NO dimer 4 torsion A2 117 244 127 0.479
ONNO NO dimer 6 B2 429 724 295 0.593
AlNC Aluminum isocyanide 3 Π 100 77 -23 1.307