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
CH3SCH3+ dimethyl sulfide cation 15 B1 172 116 -56 1.489
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
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
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.695
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.317
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
C2H6O2S Dimethyl sulfone 20 B1 262 204 -58 1.283
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
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
H2POH Phosphinous acid 9 A" 375 246 -129 1.523