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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 TPSSh/aug-cc-pVTZ
Calculated values were scaled by 0.9652.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H6O2S Dimethyl sulfone 20 B1 262 196 -66 1.338
CH3SCH3+ dimethyl sulfide cation 15 B1 172 117 -55 1.467
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 71 -20 1.289
CH3CH2CH2CH3 Butane 5 Ag 1442 397 -1045 3.630
CH3CH2CH2CH3 Butane 8 Ag 1151 806 -345 1.427
CH3CH2CH2CH3 Butane 36 Bu 271 2977 2706 0.091
C3H6O 2-Propen-1-ol 23 A 277 202 -75 1.370
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.709
C3F6 hexafluoropropene 21 A" 60 37 -23 1.631
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 982 -409 1.416
C3H6O Oxetane 18 B1 90 -30 -120 -2.973
HCNO fulminic acid 5 torsion Π 224 -50 -274 -4.523
CH3OC2H5 Ethane, methoxy- 29 A" 248 194 -54 1.280
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 662 -2416 4.647
P(CH3)3 trimethylphosphine 22 E 259 196 -63 1.324
C6H6 Benzvalene 10 A1 996 742 -254 1.342
H2CS- thioformaldehyde anion 4 B1 450 235 -215 1.913
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.297
CFCl2 dichlorofluoromethyl radical 2 A' 747 574 -173 1.302
C2H Ethynyl radical 3 torsion Π 372 233 -139 1.598
CH2OH Hydroxymethyl radical 9 torsion A 234 412 178 0.569
HCCN cyanomethylene 5 Π 129 -293 -422 -0.441
CHCl2 dichloromethyl radical 4 A' 190 287 97 0.661
CH2Cl chloromethyl radical 4 B1 402 -13 -415 -31.220
BF3+ boron trifluoride cation 5 B2 1791 817 -974 2.193
HeH+ Helium hydride cation 1 Σ 2911 6152 3241 0.473
BCl3+ Boron Trichloride cation 3 E' 1104 797 -307 1.385
N2O4 Dinitrogen tetroxide 9 B2u 265 195 -70 1.359
S3 Sulfur trimer 2 A1 281 578 297 0.487
SiH2D2 silane-d2 6 B1 2183 1572 -611 1.388
SiH2D2 silane-d2 8 B2 1601 2175 574 0.736
N(SiH3)3 trisilylamine 18 E' 190 148 -42 1.284
GeF Germanium monofluoride 1 Σ 809 625 -184 1.295
B4H10 Tetraborane(10) 10 A1 827 647 -180 1.278
B4H10 Tetraborane(10) 11 A1 785 547 -238 1.435
B4H10 Tetraborane(10) 12 A1 559 189 -370 2.951
B4H10 Tetraborane(10) 19 A2 662 385 -277 1.720
B5H9 pentaborane9 13 B1 240 590 350 0.406
B5H9 pentaborane9 16 B2 1036 785 -251 1.319
B5H9 pentaborane9 18 B2 600 460 -140 1.303
B5H9 pentaborane9 22 E 1409 1044 -365 1.350
OPCl Phosphorus oxychloride 2 A' 308 472 164 0.652
OPCl Phosphorus oxychloride 3 A' 492 289 -203 1.700
H2OH2O water dimer 8 A' 103 152 49 0.677
H2OH2O water dimer 11 A" 108 158 50 0.686
H2OH2O water dimer 12 A" 88 129 41 0.682
H2POH Phosphinous acid 9 A" 375 258 -117 1.455
Mg2 Magnesium diatomic 1 Σg 48 90 42 0.533
CHFCl Chlorofluoromethyl radical 6 A 540 385 -155 1.401
H2CNCN cyanamide, methylene 3 A' 2208 2958 750 0.747
H2CNCN cyanamide, methylene 4 A' 1621 2190 569 0.740
C2H3NO Nitrosoethylene 11 A' 490 325 -165 1.508
SNO Nitrogen oxide sulfide 3 A' 792 491 -302 1.614
ONNO NO dimer 2 A1 239 402 162 0.596
ONNO NO dimer 3 A1 135 279 145 0.482
ONNO NO dimer 4 torsion A2 117 228 111 0.513
ONNO NO dimer 6 B2 429 686 257 0.626
ClONO chlorine nitrite 4 A' 406 317 -89 1.280
ClONO chlorine nitrite 5 A' 270 214 -56 1.261