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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 B1B95/TZVP
Calculated values were scaled by 0.9569.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 308 108 0.649
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.307
CH3SCH3+ dimethyl sulfide cation 15 B1 172 110 -62 1.563
CH3CH2CH2CH3 Butane 5 Ag 1442 403 -1039 3.581
CH3CH2CH2CH3 Butane 8 Ag 1151 815 -336 1.412
CH3CH2CH2CH3 Butane 36 Bu 271 2997 2726 0.090
C3H6O 2-Propen-1-ol 24 A 188 113 -76 1.672
C3F6 hexafluoropropene 21 A" 60 36 -24 1.685
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1007 -384 1.382
C3H6O Oxetane 18 B1 90 54 -35 1.652
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 667 -2412 4.618
P(CH3)3 trimethylphosphine 22 E 259 195 -64 1.326
C6H6 Benzvalene 10 A1 996 744 -252 1.338
H2CS- thioformaldehyde anion 4 B1 450 202 -248 2.229
CaO Calcium monoxide 1 Σ 723 550 -173 1.315
LiOH lithium hydroxide 3 Π 257 367 110 0.699
SiF2+ Silicon difluoride cation 2 A1 350 259 -91 1.350
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.316
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 136 -35 1.256
CFCl2 dichlorofluoromethyl radical 2 A' 747 588 -159 1.271
CH2OH Hydroxymethyl radical 9 torsion A 234 412 178 0.567
HCCN cyanomethylene 5 Π 129 -214 -343 -0.602
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.648
CH2Cl chloromethyl radical 4 B1 402 178 -224 2.264
BF3+ boron trifluoride cation 5 B2 1791 718 -1073 2.495
CaBr2 Calcium dibromide 3 Πu 72 49 -23 1.475
BCl3+ Boron Trichloride cation 3 E' 1104 792 -312 1.393
AsSe Arsenic monoselenide 1 Σ 280 402 122 0.697
SiC2 Silicon dicarbide 3 B2 196 145 -51 1.353
C3 carbon trimer 3 Πu 63 91 27 0.698
S3 Sulfur trimer 2 A1 281 585 304 0.481
SiH2D2 silane-d2 6 B1 2183 1552 -631 1.407
SiH2D2 silane-d2 8 B2 1601 2147 546 0.746
N(SiH3)3 trisilylamine 18 E' 190 150 -40 1.270
H3O+ hydronium cation 2 A1 954 733 -221 1.302
GeF Germanium monofluoride 1 Σ 809 622 -187 1.301
B4H10 Tetraborane(10) 10 A1 827 647 -180 1.278
B4H10 Tetraborane(10) 11 A1 785 572 -213 1.373
B4H10 Tetraborane(10) 12 A1 559 211 -348 2.647
B4H10 Tetraborane(10) 19 A2 662 388 -274 1.705
Cl3- trichloride anion 2 Σu 327 255 -72 1.282
B5H9 pentaborane9 13 B1 240 587 347 0.409
B5H9 pentaborane9 16 B2 1036 778 -258 1.332
B5H9 pentaborane9 18 B2 600 474 -126 1.267
B5H9 pentaborane9 22 E 1409 1029 -380 1.369
CaS Calcium sulfide 1 Σ 459 346 -112 1.324
OPCl Phosphorus oxychloride 2 A' 308 482 174 0.639
OPCl Phosphorus oxychloride 3 A' 492 294 -198 1.671
H2OH2O water dimer 8 A' 103 149 46 0.692
H2OH2O water dimer 12 A" 88 133 45 0.663
F3- trifluoride anion 2 Σu 550 437 -113 1.259
H2POH Phosphinous acid 9 A" 375 248 -127 1.513
Mg2 Magnesium diatomic 1 Σg 48 35 -13 1.388
CHFCl Chlorofluoromethyl radical 6 A 540 394 -146 1.370
NH2NN+ hydrazoic acid, protonated 6 A' 489 76 -413 6.429
H2CNCN cyanamide, methylene 3 A' 2208 2961 753 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2250 629 0.720
C2H3NO Nitrosoethylene 11 A' 490 332 -158 1.476
SNO Nitrogen oxide sulfide 3 A' 792 498 -294 1.591
ONNO NO dimer 2 A1 239 388 148 0.618
ONNO NO dimer 3 A1 135 321 187 0.418
ONNO NO dimer 4 torsion A2 117 224 107 0.522
ONNO NO dimer 6 B2 429 711 282 0.604