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 B1B95/6-31G(2df,p)
Calculated values were scaled by 0.9577.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 173 60 0.652
CH3CONH2 Acetamide 20 A 259 98 -161 2.642
CH3OH Methyl alcohol 12 A" 200 312 112 0.642
C2H6O2S Dimethyl sulfone 20 B1 262 198 -64 1.321
C2H4+ Ethylene cation 4 Au 84 -480 -564 -0.175
CHONH2 formamide 12 A" 289 173 -115 1.665
CBr2F2 Methane, dibromodifluoro- 3 A1 140 338 198 0.414
C2F6 hexafluoroethane 4 A1u 68 49 -19 1.376
C3F8 perfluoropropane 13 A2 276 198 -78 1.397
C3F8 perfluoropropane 19 B1 219 171 -48 1.284
CH3COOCH3 methyl acetate 26 A" 136 73 -63 1.870
CH3COOCH3 methyl acetate 27 A" 110 47 -63 2.320
CF2CCl2 difluorodichloroethylene 7 B1 1327 605 -722 2.192
CF2CCl2 difluorodichloroethylene 8 B1 989 317 -672 3.122
CF2CCl2 difluorodichloroethylene 11 B2 564 448 -116 1.260
CF2CCl2 difluorodichloroethylene 12 B2 323 169 -154 1.915
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.681
CH3CH2CHO Propanal 24 A" 135 95 -40 1.417
C5H8 Cyclopentene 18 A' 254 145 -109 1.748
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 545 194 0.644
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 343 -866 3.527
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 401 -132 1.328
C6F6 hexafluorobenzene 7 B2g 715 549 -166 1.303
C6F6 hexafluorobenzene 8 B2g 243 180 -63 1.346
C6F6 hexafluorobenzene 20 E2u 175 133 -42 1.319
C4H6O2 2,3-Butanedione 21 Bg 240 134 -106 1.794
C6H4 Benzyne 24 B2 472 334 -138 1.411
C5H12 Propane, 2,2-dimethyl- 12 T1 203 292 89 0.696
C2H3NO3 Oxamic acid 3 A' 2600 3475 875 0.748
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.281
C2H3NO3 Oxamic acid 21 A" 162 74 -88 2.198
C3H6O Oxetane 18 B1 90 30 -60 3.031
Zn(CH3)2 dimethyl zinc 11 E' 134 100 -34 1.342
C5H8 1,4-Pentadiene 16 A 137 280 143 0.490
CH3SSCH3 Disulfide, dimethyl 13 A 117 93 -24 1.258
NaOH sodium hydroxide 3 Π 300 139 -161 2.159
SiF2+ Silicon difluoride cation 2 A1 350 267 -83 1.312
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 37 A 215 168 -47 1.282
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.697
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.315
CH3 Methyl radical 2 A2" 606 427 -180 1.421
CH2OH Hydroxymethyl radical 9 A 234 432 198 0.541
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 859 -277 1.322
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 147 -117 1.799
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.632
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.653
GaF3 Gallium trifluoride 4 E' 192 111 -81 1.732
ZnCN Zinc monocyanide 3 Π 212 133 -79 1.591
PCl5 Phosphorus pentachloride 2 A1' 370 283 -87 1.310
N2O3 Dinitrogen trioxide 9 A" 63 149 86 0.423
Li2O dilithium oxide 3 Πu 112 162 50 0.691
C3 carbon trimer 3 Πu 63 122 59 0.518
SF5Cl sulfur chloropentafluoride 5 B1 625 480 -145 1.303
SF5Cl sulfur chloropentafluoride 7 B2 505 324 -181 1.560
SF5Cl sulfur chloropentafluoride 11 E 397 255 -142 1.557
ZnH2 Zinc hydride 3 Πu 633 393 -240 1.611
C2H4O4 Formic acid dimer 13 Au 1050 71 -979 14.862
Cl3- trichloride anion 2 Σu 327 258 -69 1.268
H2OH2O water dimer 11 A" 108 162 54 0.666
H2OH2O water dimer 12 A" 88 57 -31 1.531
H2POH Phosphinous acid 9 A" 375 262 -114 1.434
Mg2 Magnesium diatomic 1 Σg 51 74 23 0.689
ZnCH3 Zinc monomethyl 6 E 315 565 250 0.557
CH3BO Borane, methyloxo- 7 E 897 1393 496 0.644