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 TPSSh/6-31G(2df,p)
Calculated values were scaled by 0.965.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 torsion A" 93 64 -29 1.454
CH3OH Methyl alcohol 12 torsion A" 200 313 113 0.639
C2H6O2S Dimethyl sulfone 20 B1 262 195 -67 1.346
CHONH2 formamide 12 torsion A" 289 110 -179 2.628
CH3COCl Acetyl Chloride 15 torsion A" 166 131 -35 1.271
C2F6 hexafluoroethane 4 torsion A1u 68 50 -18 1.359
CH3COCH2CH3 2-Butanone 33 torsion A" 87 9 -78 9.702
CH3COOCH3 methyl acetate 26 torsion A" 136 104 -32 1.311
CH3COOCH3 methyl acetate 27 torsion A" 110 33 -77 3.318
C4H8O2 1,4-Dioxane 19 Au 288 231 -57 1.248
C2H2N4 sym-tetrazine 18 B3u 254 200 -54 1.268
CF3CHF2 pentafluoroethane 18 torsion A" 75 57 -18 1.317
C6F6 hexafluorobenzene 7 B2g 719 526 -193 1.368
NH2CN cyanamide 5 torsion A' 408 607 199 0.672
C4H6O2 2,3-Butanedione 21 torsion Bg 240 103 -137 2.327
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1000 -391 1.391
C6H4 Benzyne 24 B2 472 335 -137 1.408
C5H12 Propane, 2,2-dimethyl- 12 T1 203 291 88 0.698
HCNO fulminic acid 5 torsion Π 224 -212 -436 -1.056
C5H8 1,4-Pentadiene 16 A 137 281 144 0.488
C5H8 1,4-Pentadiene 33 torsion B 331 101 -230 3.281
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 179 -48 1.271
C6H6 Benzvalene 10 A1 996 745 -251 1.336
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 135 -35 1.263
H2CS- thioformaldehyde anion 4 B1 450 -205 -655 -2.197
NaOH sodium hydroxide 3 torsion Π 300 -33 -333 -8.956
CFCl2 dichlorofluoromethyl radical 2 A' 747 574 -173 1.302
C2H Ethynyl radical 3 torsion Π 372 -127 -499 -2.915
CH3OO methylperoxy radical 12 torsion A" 170 119 -51 1.434
CH3 Methyl radical 2 torsion A2" 606 430 -176 1.409
CH2OH Hydroxymethyl radical 9 torsion A 234 432 198 0.542
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 860 -276 1.321
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 154 -110 1.711
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 102 -256 3.514
CHCl2 dichloromethyl radical 4 A' 190 288 98 0.661
C4H6 Methylenecyclopropane 17 B1 360 285 -75 1.261
CH2Cl chloromethyl radical 4 B1 402 -171 -573 -2.347
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 674 -2405 4.571
Zn(CH3)2 dimethyl zinc 11 E' 134 96 -38 1.402
C2H3NO3 Oxamic acid 3 A' 2600 3457 857 0.752
C2H3NO3 Oxamic acid 15 A' 328 249 -79 1.317
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.306
C2H4O3 trioxolane124 21 B 193 153 -40 1.263
C5H8 Cyclopentene 18 torsion A' 254 133 -121 1.906
C3F6 hexafluoropropene 13 A' 289 229 -60 1.260
C3F6 hexafluoropropene 21 A" 60 22 -38 2.727
CH2ClCHO chloroacetaldehyde 15 torsion A 27 60 33 0.449
C3F8 perfluoropropane 13 A2 276 198 -78 1.393
CH3SCH3+ dimethyl sulfide cation 15 B1 172 120 -52 1.435
C2H4+ Ethylene cation 4 torsion Au 84 -414 -498 -0.203
C4H10O Ethoxy ethane 12 A1 240 179 -61 1.344
C4H10O Ethoxy ethane 20 A2 137 103 -34 1.336
C4H10O Ethoxy ethane 28 B1 126 98 -28 1.288
C3H4O2 β–Propiolactone 21 A" 113 173 60 0.651
C2Cl2+ dichloroacetylene cation 5 Πu 233 186 -47 1.251
HClO4 perchloric acid 12 A" 191 139 -52 1.371
GaF3 Gallium trifluoride 4 E' 192 103 -89 1.856
HeH+ Helium hydride cation 1 Σ 2911 3642 731 0.799
BCl3+ Boron Trichloride cation 3 E' 1104 800 -303 1.379
N2O4 Dinitrogen tetroxide 9 B2u 265 198 -67 1.341
N2O3 Dinitrogen trioxide 9 torsion A" 63 146 83 0.432
AsSe Arsenic monoselenide 1 Σ 280 434 154 0.645
C3 carbon trimer 3 Πu 63 114 50 0.557
S3 Sulfur trimer 2 A1 281 583 302 0.482
N(SiH3)3 trisilylamine 18 E' 190 146 -44 1.298
ZnH2 Zinc hydride 3 Πu 633 374 -258 1.691
OPCl Phosphorus oxychloride 2 A' 308 480 172 0.642
OPCl Phosphorus oxychloride 3 A' 492 291 -201 1.693
H2POH Phosphinous acid 9 A" 375 251 -124 1.493
Mg2 Magnesium diatomic 1 Σg 48 92 44 0.520
CHFCl Chlorofluoromethyl radical 6 A 540 384 -156 1.406
ZnCH3 Zinc monomethyl 6 E 315 570 255 0.552
H2CNCN cyanamide, methylene 3 A' 2208 2970 762 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2200 579 0.737
C2H3NO Nitrosoethylene 11 A' 490 316 -174 1.553
SNO Nitrogen oxide sulfide 3 A' 792 488 -304 1.624
AlNC Aluminum isocyanide 3 Π 100 75 -25 1.331
B5H9 pentaborane9 13 B1 240 591 351 0.406
B5H9 pentaborane9 16 B2 1036 785 -251 1.320
B5H9 pentaborane9 18 B2 600 458 -142 1.309
B5H9 pentaborane9 22 E 1409 1046 -363 1.346
BH3PH3 borane phosphine 12 E 447 352 -95 1.269
ZnCN Zinc monocyanide 3 Π 212 110 -102 1.935