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 mPW1PW91/TZVP
Calculated values were scaled by 0.954.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 306 106 0.654
C2H6O2S Dimethyl sulfone 20 B1 262 204 -58 1.283
CH3SCH3+ dimethyl sulfide cation 15 B1 172 116 -56 1.489
CH3CH2CH2CH3 Butane 5 Ag 1442 407 -1035 3.541
CH3CH2CH2CH3 Butane 8 Ag 1151 813 -338 1.415
CH3CH2CH2CH3 Butane 36 Bu 271 2982 2711 0.091
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.661
C3F6 hexafluoropropene 21 A" 60 33 -27 1.817
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1002 -389 1.388
C3H6O Oxetane 18 B1 90 71 -18 1.259
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 666 -2413 4.626
P(CH3)3 trimethylphosphine 22 E 259 195 -64 1.327
C6H6 Benzvalene 10 A1 996 742 -254 1.342
H2CS- thioformaldehyde anion 4 B1 450 220 -230 2.049
CaO Calcium monoxide 1 Σ 723 545 -177 1.325
SiF2+ Silicon difluoride cation 2 A1 350 263 -87 1.333
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.695
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.317
CFCl2 dichlorofluoromethyl radical 2 A' 747 587 -160 1.273
CH2OH Hydroxymethyl radical 9 torsion A 234 393 159 0.595
HCCN cyanomethylene 5 Π 129 -270 -399 -0.477
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
CH2Cl chloromethyl radical 4 B1 402 199 -203 2.018
BF3+ boron trifluoride cation 5 B2 1791 693 -1098 2.584
CaBr2 Calcium dibromide 3 Πu 72 48 -24 1.511
BCl3+ Boron Trichloride cation 3 E' 1104 782 -322 1.411
SiC2 Silicon dicarbide 3 B2 196 97 -100 2.031
C3 carbon trimer 3 Πu 63 100 37 0.634
S3 Sulfur trimer 2 A1 281 578 297 0.486
TiO2 Titanium dioxide 1 A1 959 333 -626 2.877
SiH2D2 silane-d2 6 B1 2183 1546 -637 1.412
SiH2D2 silane-d2 8 B2 1601 2140 539 0.748
H3O+ hydronium cation 2 A1 954 735 -219 1.298
GeF Germanium monofluoride 1 Σ 809 620 -189 1.304
B4H10 Tetraborane(10) 10 A1 827 644 -183 1.284
B4H10 Tetraborane(10) 11 A1 785 562 -223 1.396
B4H10 Tetraborane(10) 12 A1 559 199 -360 2.807
B4H10 Tetraborane(10) 19 A2 662 399 -263 1.660
B4H10 Tetraborane(10) 36 B2 236 338 102 0.698
B5H9 pentaborane9 13 B1 240 595 355 0.403
B5H9 pentaborane9 16 B2 1036 773 -263 1.340
B5H9 pentaborane9 18 B2 600 469 -131 1.278
B5H9 pentaborane9 22 E 1409 1026 -383 1.373
CaS Calcium sulfide 1 Σ 459 353 -105 1.298
OPCl Phosphorus oxychloride 2 A' 308 477 169 0.645
OPCl Phosphorus oxychloride 3 A' 492 292 -200 1.683
H2POH Phosphinous acid 9 A" 375 246 -129 1.523
CHFCl Chlorofluoromethyl radical 6 A 540 394 -146 1.371
NH2NN+ hydrazoic acid, protonated 6 A' 489 -6 -495 -77.554
H2CNCN cyanamide, methylene 3 A' 2208 2950 742 0.749
H2CNCN cyanamide, methylene 4 A' 1621 2239 618 0.724
C2H3NO Nitrosoethylene 11 A' 490 335 -155 1.462
SNO Nitrogen oxide sulfide 3 A' 792 498 -294 1.590
ONNO NO dimer 1 A1 1868 398 -1470 4.696
ONNO NO dimer 5 B2 1789 717 -1072 2.494