return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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 B1B95/6-31G*
Calculated values were scaled by 0.9493.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 165 -94 1.566
C2Cl6 hexachloroethane 4 A1u 61 88 27 0.696
C2H4+ Ethylene cation 4 torsion Au 84 -447 -531 -0.188
CH3SCH3+ dimethyl sulfide cation 15 B1 172 113 -59 1.516
CH3COCl Acetyl Chloride 15 torsion A" 166 129 -37 1.282
C2F6 hexafluoroethane 4 torsion A1u 68 41 -27 1.648
CH2ClCHO chloroacetaldehyde 15 A" 59 165 106 0.358
C3F6 hexafluoropropene 13 A' 289 228 -61 1.269
C3F6 hexafluoropropene 21 A" 60 20 -40 3.018
C5H8 Cyclopentene 18 torsion A' 254 149 -105 1.704
CF3CHF2 pentafluoroethane 18 torsion A" 75 50 -25 1.486
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.685
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1014 -377 1.371
CH3CH2CH2CH3 Butane 5 Ag 1442 400 -1042 3.604
CH3CH2CH2CH3 Butane 8 Ag 1151 816 -335 1.410
CH3CH2CH2CH3 Butane 36 Bu 271 2994 2723 0.091
C5H12 Propane, 2,2-dimethyl- 12 T1 203 295 92 0.688
C3O2 Carbon suboxide 7 Πu 61 114 53 0.537
CH3COOCH3 methyl acetate 26 torsion A" 136 80 -56 1.704
CH3COOCH3 methyl acetate 27 torsion A" 110 49 -61 2.254
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 669 -2410 4.603
C3F8 perfluoropropane 13 A2 276 195 -81 1.412
CHONH2 formamide 12 torsion A" 289 135 -154 2.136
H2CS- thioformaldehyde anion 4 B1 450 -146 -596 -3.090
CH3OH Methyl alcohol 12 torsion A" 200 331 131 0.603
C4H10O Ethoxy ethane 12 A1 240 181 -59 1.324
C4H10O Ethoxy ethane 20 A2 137 100 -37 1.367
C3H4O2 β–Propiolactone 21 A" 113 170 57 0.663
SiF2+ Silicon difluoride cation 2 A1 350 276 -74 1.269
CFCl2 dichlorofluoromethyl radical 2 A' 747 588 -159 1.270
CH3CH2CHO Propanal 24 torsion A" 135 105 -30 1.288
CH2OH Hydroxymethyl radical 9 torsion A 234 439 205 0.533
HCCN cyanomethylene 5 Π 129 -254 -383 -0.507
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.643
C6F6 hexafluorobenzene 7 B2g 719 497 -222 1.448
C4H6O2 2,3-Butanedione 21 torsion Bg 240 102 -138 2.353
C6H4 Benzyne 24 B2 472 370 -102 1.276
C2H3NO3 Oxamic acid 3 A' 2600 3450 850 0.754
C2H3NO3 Oxamic acid 15 A' 328 252 -76 1.303
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.329
C3H6O Oxetane 18 B1 90 10 -80 9.216
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.282
CH2Cl chloromethyl radical 4 B1 402 -74 -476 -5.439
C5H8 1,4-Pentadiene 16 A 137 282 145 0.486
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.308
C6H6 Benzvalene 10 A1 996 742 -254 1.343
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.684
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.337
CH3 Methyl radical 2 torsion A2" 606 403 -203 1.505
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 145 -119 1.824
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 98 -260 3.672
BF3+ boron trifluoride cation 5 B2 1791 706 -1085 2.536
BeBr2 Beryllium bromide 3 Πu 207 336 129 0.615
BCl3+ Boron Trichloride cation 3 E' 1104 798 -306 1.384
N2O3 Dinitrogen trioxide 9 torsion A" 63 145 82 0.436
C3O Tricarbon monoxide 5 Π 109 172 63 0.634
AsSe Arsenic monoselenide 1 Σ 280 409 129 0.685
C3 carbon trimer 3 Πu 63 138 75 0.458
S3 Sulfur trimer 2 A1 281 574 293 0.490
SiH2D2 silane-d2 6 B1 2183 1564 -619 1.396
SiH2D2 silane-d2 8 B2 1601 2164 563 0.740
ZnH2 Zinc hydride 3 Πu 633 491 -142 1.288
N(SiH3)3 trisilylamine 18 E' 190 149 -41 1.272
OPCl Phosphorus oxychloride 2 A' 308 486 178 0.634
OPCl Phosphorus oxychloride 3 A' 492 294 -198 1.676
H2OH2O water dimer 7 A' 143 211 68 0.679
H2OH2O water dimer 11 A" 108 164 56 0.658
H2OH2O water dimer 12 A" 88 69 -19 1.274
CHFCl Chlorofluoromethyl radical 6 A 540 388 -152 1.392
ZnCH3 Zinc monomethyl 6 E 315 585 270 0.538
NH2NN+ hydrazoic acid, protonated 6 A' 489 286 -203 1.708
H2CNCN cyanamide, methylene 3 A' 2208 2970 762 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2238 617 0.724
C2H3NO Nitrosoethylene 11 A' 490 323 -167 1.515
SNO Nitrogen oxide sulfide 3 A' 792 492 -301 1.611
ONNO NO dimer 2 A1 239 388 148 0.617
ONNO NO dimer 3 A1 135 328 193 0.410
ONNO NO dimer 4 torsion A2 117 228 111 0.513
ONNO NO dimer 6 B2 429 711 282 0.604
ZnCN Zinc monocyanide 3 Π 212 68 -144 3.122
H2POH Phosphinous acid 9 A" 375 254 -121 1.478
B5H9 pentaborane9 13 B1 240 590 350 0.407
B5H9 pentaborane9 16 B2 1036 771 -265 1.344
B5H9 pentaborane9 18 B2 600 474 -126 1.267
B5H9 pentaborane9 22 E 1409 1045 -364 1.348
B4H10 Tetraborane(10) 10 A1 827 651 -176 1.271
B4H10 Tetraborane(10) 11 A1 785 568 -217 1.381
B4H10 Tetraborane(10) 12 A1 559 210 -349 2.660
B4H10 Tetraborane(10) 19 A2 662 385 -277 1.720