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 0.9586.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.657
C4H10O Ethoxy ethane 12 A1 240 182 -58 1.318
C4H10O Ethoxy ethane 20 A2 137 98 -39 1.391
CH3CONH2 Acetamide 20 A 259 188 -71 1.379
CH3COOH Acetic acid 18 torsion A" 93 74 -19 1.258
CH3OH Methyl alcohol 12 torsion A" 200 343 143 0.584
C2H6O2S Dimethyl sulfone 20 B1 262 203 -59 1.294
C2Cl6 hexachloroethane 4 A1u 61 89 28 0.686
C2H4+ Ethylene cation 4 torsion Au 84 -466 -550 -0.181
CH2I2 Diiodomethane 3 A1 704 476 -228 1.478
CH2I2 Diiodomethane 4 A1 285 113 -172 2.531
CH2I2 Diiodomethane 7 B1 896 702 -194 1.276
CH2I2 Diiodomethane 9 B2 738 569 -169 1.297
CHONH2 formamide 12 torsion A" 289 204 -84 1.412
CH3SCH3+ dimethyl sulfide cation 15 B1 172 115 -57 1.500
C2F6 hexafluoroethane 4 torsion A1u 68 52 -16 1.308
C3F8 perfluoropropane 9 A1 151 107 -44 1.408
C3F8 perfluoropropane 13 A2 276 208 -68 1.326
C3F8 perfluoropropane 19 B1 219 171 -48 1.284
CH3COOCH3 methyl acetate 27 torsion A" 110 42 -68 2.627
CH3CH2CH2CH3 Butane 5 Ag 1442 405 -1037 3.564
CH3CH2CH2CH3 Butane 8 Ag 1151 820 -331 1.404
CH3CH2CH2CH3 Butane 36 Bu 271 3000 2729 0.090
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.663
CH2ClCHO chloroacetaldehyde 15 torsion A 27 54 27 0.496
CH2ClCHO chloroacetaldehyde 15 A" 59 170 111 0.346
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 152 -41 1.273
C3F6 hexafluoropropene 21 A" 60 27 -33 2.202
C5H8 Cyclopentene 18 torsion A' 254 155 -99 1.637
CF3CHF2 pentafluoroethane 18 torsion A" 75 57 -18 1.320
C4H6O2 2,3-Butanedione 21 torsion Bg 240 74 -166 3.238
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1017 -374 1.367
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.671
C2H3NO3 Oxamic acid 3 A' 2600 3476 876 0.748
C2H3NO3 Oxamic acid 15 A' 328 252 -76 1.300
C2H3NO3 Oxamic acid 21 A" 162 73 -89 2.218
C3H6O Oxetane 18 B1 90 57 -33 1.569
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 661 -2418 4.657
C5H8 1,4-Pentadiene 16 A 137 286 149 0.478
P(CH3)3 trimethylphosphine 22 E 259 202 -57 1.281
C6H6 Benzvalene 10 A1 996 741 -255 1.344
H2CS- thioformaldehyde anion 4 B1 450 -129 -579 -3.494
NaOH sodium hydroxide 3 torsion Π 300 73 -227 4.120
ZnO zinc monoxide 1 Σ 720 562 -158 1.281
ZnS Zinc sulfide 1 Σ 455 354 -101 1.285
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.296
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 135 -36 1.267
CFCl2 dichlorofluoromethyl radical 2 A' 747 589 -158 1.268
CH3 Methyl radical 2 torsion A2" 606 420 -186 1.443
CH2OH Hydroxymethyl radical 9 torsion A 234 432 198 0.542
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.313
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 144 -120 1.835
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 98 -260 3.658
HCCN cyanomethylene 5 Π 129 -229 -358 -0.563
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.633
C4H6 Methylenecyclopropane 17 B1 360 277 -83 1.298
CH2Cl chloromethyl radical 4 B1 402 -96 -498 -4.192
BF3+ boron trifluoride cation 5 B2 1791 658 -1132 2.720
CaBr2 Calcium dibromide 3 Πu 72 26 -46 2.811
ZnF Zinc monofluoride 1 Σ 616 469 -147 1.313
ZnCl Zinc monochloride 1 Σ 388 263 -124 1.472
OClO- Chlorine dioxide anion 2 A1 418 326 -92 1.284
BCl3+ Boron Trichloride cation 3 E' 1104 804 -300 1.372
N2O3 Dinitrogen trioxide 9 torsion A" 63 148 85 0.425
AsSe Arsenic monoselenide 1 Σ 280 404 124 0.693
S3 Sulfur trimer 2 A1 281 567 286 0.495
NI3 Nitrogen triiodide 3 E 354 516 162 0.686
SiH2D2 silane-d2 6 B1 2183 1560 -623 1.399
SiH2D2 silane-d2 8 B2 1601 2159 558 0.742
H3O+ hydronium cation 2 A1 954 686 -268 1.390
GeF Germanium monofluoride 1 Σ 809 630 -179 1.284
ClOO chloroperoxy radical 2 A' 414 290 -124 1.427
ClOO chloroperoxy radical 3 A' 201 132 -69 1.527
B4H10 Tetraborane(10) 10 A1 827 649 -178 1.275
B4H10 Tetraborane(10) 11 A1 785 572 -213 1.372
B4H10 Tetraborane(10) 12 A1 559 211 -348 2.643
B4H10 Tetraborane(10) 19 A2 662 384 -278 1.722
Cl3- trichloride anion 2 Σu 327 242 -85 1.350
B5H9 pentaborane9 13 B1 240 586 346 0.410
B5H9 pentaborane9 16 B2 1036 778 -258 1.332
B5H9 pentaborane9 18 B2 600 475 -125 1.263
B5H9 pentaborane9 22 E 1409 1038 -371 1.357
OPCl Phosphorus oxychloride 2 A' 308 472 164 0.652
OPCl Phosphorus oxychloride 3 A' 492 296 -196 1.664
H2OH2O water dimer 7 A' 143 212 69 0.675
H2OH2O water dimer 11 A" 108 174 66 0.621
H2OH2O water dimer 12 A" 88 44 -44 1.994
H2POH Phosphinous acid 9 A" 375 260 -115 1.442
CHFCl Chlorofluoromethyl radical 6 A 540 396 -144 1.363
ZnCH3 Zinc monomethyl 6 E 315 592 277 0.532
NH2NN+ hydrazoic acid, protonated 6 A' 489 243 -246 2.009
H2CNCN cyanamide, methylene 3 A' 2208 2970 762 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2254 633 0.719
C2H3NO Nitrosoethylene 11 A' 490 331 -159 1.480
SNO Nitrogen oxide sulfide 3 A' 792 502 -291 1.580
ONNO NO dimer 2 A1 239 393 154 0.608
ONNO NO dimer 3 A1 135 322 188 0.417
ONNO NO dimer 4 torsion A2 117 238 121 0.492
ONNO NO dimer 6 B2 429 715 285 0.601