return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

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 Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.658
CH3CONH2 Acetamide 20 A 259 193 -65 1.338
CH3OH Methyl alcohol 12 A" 200 320 120 0.625
C2H6O2S Dimethyl sulfone 20 B1 262 203 -59 1.292
C2H4+ Ethylene cation 4 Au 84 -496 -580 -0.170
CHONH2 formamide 12 A" 289 220 -69 1.315
CBr2F2 Methane, dibromodifluoro- 3 A1 140 329 189 0.426
C2F6 hexafluoroethane 4 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 A" 136 88 -48 1.540
CH3COOCH3 methyl acetate 27 A" 110 43 -67 2.552
CF2CCl2 difluorodichloroethylene 7 B1 1327 597 -730 2.222
CF2CCl2 difluorodichloroethylene 8 B1 989 323 -666 3.066
CF2CCl2 difluorodichloroethylene 11 B2 564 446 -118 1.264
CF2CCl2 difluorodichloroethylene 12 B2 323 172 -151 1.877
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.658
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 154 -39 1.254
C5H8 Cyclopentene 18 A' 254 155 -99 1.642
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 542 191 0.648
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 338 -871 3.577
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 406 -127 1.312
C6F6 hexafluorobenzene 8 B2g 243 177 -66 1.371
C6F6 hexafluorobenzene 20 E2u 175 131 -44 1.336
C4H6O2 2,3-Butanedione 21 Bg 240 106 -134 2.262
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
C5H8 1,4-Pentadiene 16 A 137 285 148 0.480
NaOH sodium hydroxide 3 Π 300 121 -179 2.478
ZnO zinc monoxide 1 Σ 720 563 -157 1.279
ZnS Zinc sulfide 1 Σ 459 354 -105 1.295
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
CH3 Methyl radical 2 A2" 606 460 -147 1.320
CH2OH Hydroxymethyl radical 9 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 A2 264 145 -119 1.816
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.639
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.632
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.282
BrF5 bromine pentafluoride 6 B2 281 206 -75 1.361
ZnF Zinc monofluoride 1 Σ 620 470 -150 1.319
ZnCl Zinc monochloride 1 Σ 391 264 -127 1.482
PCl5 Phosphorus pentachloride 2 A1' 370 261 -109 1.418
N2O3 Dinitrogen trioxide 9 A" 63 149 86 0.424
SF5Cl sulfur chloropentafluoride 5 B1 625 450 -175 1.389
SF5Cl sulfur chloropentafluoride 7 B2 505 308 -197 1.638
SF5Cl sulfur chloropentafluoride 11 E 397 242 -155 1.638
H3O+ hydronium cation 2 A1 954 758 -197 1.259
ZnH Zinc monohydride 1 Σ 1608 1147 -461 1.402
C2H4O4 Formic acid dimer 13 Au 1050 72 -978 14.662
ClOO chloroperoxy radical 2 A' 414 290 -123 1.424
ClOO chloroperoxy radical 3 A' 201 132 -69 1.524
Cl3- trichloride anion 2 Σu 327 243 -84 1.348
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
ZnCH3 Zinc monomethyl 6 E 315 578 263 0.545
CH3BO Borane, methyloxo- 7 E 897 1400 503 0.641