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
C3H4O2 β–Propiolactone 21 A" 113 173 60 0.651
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
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
C2H4+ Ethylene cation 4 torsion Au 84 -414 -498 -0.203
CHONH2 formamide 12 torsion A" 289 110 -179 2.628
CH3SCH3+ dimethyl sulfide cation 15 B1 172 120 -52 1.435
CH3COCl Acetyl Chloride 15 torsion A" 166 131 -35 1.271
C2F6 hexafluoroethane 4 torsion A1u 68 50 -18 1.359
C3F8 perfluoropropane 13 A2 276 198 -78 1.393
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
CH2ClCHO chloroacetaldehyde 15 torsion A 27 60 33 0.449
C3F6 hexafluoropropene 13 A' 289 229 -60 1.260
C3F6 hexafluoropropene 21 A" 60 22 -38 2.727
C4H8O2 1,4-Dioxane 19 Au 288 231 -57 1.248
C5H8 Cyclopentene 18 torsion A' 254 133 -121 1.906
C2H4O3 trioxolane124 21 B 193 153 -40 1.263
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
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
HCNO fulminic acid 5 torsion Π 224 -212 -436 -1.056
Zn(CH3)2 dimethyl zinc 11 E' 134 96 -38 1.402
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 674 -2405 4.571
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
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
BH3PH3 borane phosphine 12 E 447 352 -95 1.269
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
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
ZnCN Zinc monocyanide 3 Π 212 110 -102 1.935