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 B1B95/6-311G**
Calculated values were scaled by 0.9601.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.658
C4H10O Ethoxy ethane 12 A1 240 181 -59 1.326
C4H10O Ethoxy ethane 20 A2 137 97 -40 1.417
C4H10O Ethoxy ethane 28 B1 126 100 -26 1.265
CH3CONH2 Acetamide 20 A 259 193 -65 1.338
CH3OH Methyl alcohol 12 torsion A" 200 317 117 0.630
C2H6O2S Dimethyl sulfone 20 B1 262 203 -59 1.292
C2Cl6 hexachloroethane 4 A1u 61 89 28 0.685
C2H4+ Ethylene cation 4 torsion Au 84 -496 -580 -0.170
CH2I2 Diiodomethane 3 A1 704 477 -227 1.476
CH2I2 Diiodomethane 4 A1 285 113 -172 2.528
CH2I2 Diiodomethane 7 B1 896 697 -199 1.286
CH2I2 Diiodomethane 9 B2 738 569 -169 1.297
CHONH2 formamide 12 torsion A" 289 220 -69 1.315
CH3SCH3+ dimethyl sulfide cation 15 B1 172 111 -61 1.545
C2F6 hexafluoroethane 4 torsion A1u 68 52 -16 1.306
C3F8 perfluoropropane 9 A1 151 107 -44 1.406
C3F8 perfluoropropane 13 A2 276 209 -67 1.323
C3F8 perfluoropropane 19 B1 219 171 -48 1.282
CH3COOCH3 methyl acetate 26 torsion A" 136 88 -48 1.540
CH3COOCH3 methyl acetate 27 torsion A" 110 43 -67 2.552
CH3CH2CH2CH3 Butane 5 Ag 1442 403 -1039 3.581
CH3CH2CH2CH3 Butane 8 Ag 1151 818 -333 1.408
CH3CH2CH2CH3 Butane 36 Bu 271 3004 2733 0.090
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.658
CH2ClCHO chloroacetaldehyde 15 torsion A 27 56 29 0.483
CH2ClCHO chloroacetaldehyde 15 A" 59 172 113 0.344
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 154 -39 1.254
C3F6 hexafluoropropene 21 A" 60 27 -33 2.198
C5H8 Cyclopentene 18 torsion A' 254 155 -99 1.642
CF3CHF2 pentafluoroethane 18 torsion A" 75 56 -19 1.341
C4H6O2 2,3-Butanedione 21 torsion Bg 240 106 -134 2.262
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1016 -375 1.369
C5H12 Propane, 2,2-dimethyl- 12 T1 203 295 92 0.689
C2H3NO3 Oxamic acid 3 A' 2600 3471 871 0.749
C2H3NO3 Oxamic acid 15 A' 328 252 -76 1.301
C2H3NO3 Oxamic acid 21 A" 162 72 -90 2.243
C3H6O Oxetane 18 B1 90 59 -31 1.525
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 664 -2415 4.636
C5H8 1,4-Pentadiene 16 A 137 285 148 0.480
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.305
C6H6 Benzvalene 10 A1 996 742 -254 1.342
H2CS- thioformaldehyde anion 4 B1 450 112 -338 4.035
NaOH sodium hydroxide 3 torsion Π 300 121 -179 2.478
ZnO zinc monoxide 1 Σ 720 563 -157 1.279
ZnS Zinc sulfide 1 Σ 455 354 -100 1.283
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.294
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.318
CFCl2 dichlorofluoromethyl radical 2 A' 747 590 -157 1.266
CH3 Methyl radical 2 torsion A2" 606 462 -145 1.313
CH2OH Hydroxymethyl radical 9 torsion A 234 433 199 0.541
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.317
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 145 -119 1.816
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 98 -260 3.639
HCCN cyanomethylene 5 Π 129 -161 -290 -0.798
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.632
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.282
CH2Cl chloromethyl radical 4 B1 402 139 -263 2.883
BF3+ boron trifluoride cation 5 B2 1791 660 -1131 2.715
CaBr2 Calcium dibromide 3 Πu 72 26 -46 2.807
ZnF Zinc monofluoride 1 Σ 616 470 -146 1.311
ZnCl Zinc monochloride 1 Σ 388 264 -124 1.470
OClO- Chlorine dioxide anion 2 A1 418 326 -92 1.282
BCl3+ Boron Trichloride cation 3 E' 1104 806 -298 1.370
N2O3 Dinitrogen trioxide 9 torsion A" 63 149 86 0.424
AsSe Arsenic monoselenide 1 Σ 280 405 125 0.692
S3 Sulfur trimer 2 A1 281 575 294 0.488
SiH2D2 silane-d2 6 B1 2183 1564 -619 1.396
SiH2D2 silane-d2 8 B2 1601 2164 563 0.740
H3O+ hydronium cation 2 A1 954 758 -197 1.259
GeF Germanium monofluoride 1 Σ 809 631 -178 1.282
ClOO chloroperoxy radical 2 A' 414 290 -123 1.424
ClOO chloroperoxy radical 3 A' 201 132 -69 1.524
B4H10 Tetraborane(10) 10 A1 827 646 -181 1.279
B4H10 Tetraborane(10) 11 A1 785 571 -214 1.374
B4H10 Tetraborane(10) 12 A1 559 213 -346 2.629
B4H10 Tetraborane(10) 19 A2 662 386 -276 1.713
Cl3- trichloride anion 2 Σu 327 243 -84 1.348
B5H9 pentaborane9 13 B1 240 587 347 0.409
B5H9 pentaborane9 16 B2 1036 779 -257 1.330
B5H9 pentaborane9 18 B2 600 472 -128 1.272
B5H9 pentaborane9 22 E 1409 1028 -381 1.370
OPCl Phosphorus oxychloride 2 A' 308 473 165 0.651
OPCl Phosphorus oxychloride 3 A' 492 296 -196 1.661
H2OH2O water dimer 11 A" 108 159 51 0.679
H2OH2O water dimer 12 A" 88 63 -25 1.395
H2POH Phosphinous acid 9 A" 375 252 -123 1.489
CHFCl Chlorofluoromethyl radical 6 A 540 397 -143 1.361
ZnCH3 Zinc monomethyl 6 E 315 578 263 0.545
NH2NN+ hydrazoic acid, protonated 6 A' 489 219 -270 2.237
H2CNCN cyanamide, methylene 3 A' 2208 2967 759 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2256 635 0.718
C2H3NO Nitrosoethylene 11 A' 490 329 -161 1.487
SNO Nitrogen oxide sulfide 3 A' 792 502 -290 1.577
ONNO NO dimer 2 A1 239 394 154 0.608
ONNO NO dimer 3 A1 135 323 188 0.417
ONNO NO dimer 4 torsion A2 117 238 121 0.491
ONNO NO dimer 6 B2 429 715 286 0.600