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 B1B95/TZVP
Calculated values were scaled by 0.9569.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H6O Oxetane 18 B1 90 54 -35 1.652
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1007 -384 1.382
C3F6 hexafluoropropene 21 A" 60 36 -24 1.685
C3H6O 2-Propen-1-ol 24 A 188 113 -76 1.672
CH3SCH3+ dimethyl sulfide cation 15 B1 172 110 -62 1.563
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.307
CH3OH Methyl alcohol 12 torsion A" 200 308 108 0.649
C6H6 Benzvalene 10 A1 996 744 -252 1.338
CaO Calcium monoxide 1 Σ 723 550 -173 1.315
LiOH lithium hydroxide 3 Π 257 367 110 0.699
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
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
CH2OH Hydroxymethyl radical 9 torsion A 234 412 178 0.567
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.648
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 667 -2412 4.618
P(CH3)3 trimethylphosphine 22 E 259 195 -64 1.326
CH2Cl chloromethyl radical 4 B1 402 178 -224 2.264
H2CS- thioformaldehyde anion 4 B1 450 202 -248 2.229
SiF2+ Silicon difluoride cation 2 A1 350 259 -91 1.350
HCCN cyanomethylene 5 Π 129 -214 -343 -0.602
C3 carbon trimer 3 Πu 63 91 27 0.698
SiC2 Silicon dicarbide 3 B2 196 145 -51 1.353
AsSe Arsenic monoselenide 1 Σ 280 402 122 0.697
BCl3+ Boron Trichloride cation 3 E' 1104 792 -312 1.393
SiH2D2 silane-d2 6 B1 2183 1552 -631 1.407
SiH2D2 silane-d2 8 B2 1601 2147 546 0.746
CaBr2 Calcium dibromide 3 Πu 72 49 -23 1.475
BF3+ boron trifluoride cation 5 B2 1791 718 -1073 2.495
S3 Sulfur trimer 2 A1 281 585 304 0.481
OPCl Phosphorus oxychloride 2 A' 308 482 174 0.639
OPCl Phosphorus oxychloride 3 A' 492 294 -198 1.671
H3O+ hydronium cation 2 A1 954 733 -221 1.302
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
CaS Calcium sulfide 1 Σ 459 346 -112 1.324
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
N(SiH3)3 trisilylamine 18 E' 190 150 -40 1.270
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
GeF Germanium monofluoride 1 Σ 809 622 -187 1.301
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
C2H3NO Nitrosoethylene 11 A' 490 332 -158 1.476