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 MP2=FULL/aug-cc-pVTZ
Calculated values were scaled by 0.9514.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 124 -135 2.094
CHONH2 formamide 12 A" 289 169 -120 1.710
CBr2F2 Methane, dibromodifluoro- 3 A1 140 340 200 0.412
CF2CCl2 difluorodichloroethylene 7 B1 1327 593 -734 2.239
CF2CCl2 difluorodichloroethylene 8 B1 989 315 -674 3.140
CF2CCl2 difluorodichloroethylene 11 B2 564 446 -118 1.263
CF2CCl2 difluorodichloroethylene 12 B2 323 177 -146 1.820
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.713
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 552 201 0.635
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 338 -871 3.581
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 404 -129 1.320
NH2CN cyanamide 5 A' 408 593 185 0.687
C3H6O Oxetane 18 B1 90 -96 -186 -0.934
HCNO fulminic acid 5 Π 224 -288 -512 -0.779
CO+ carbon monoxide cation 1 Σ 2214 2741 526 0.808
CH2D2 methane-d2 2 A1 2202 2933 731 0.751
CH2D2 methane-d2 6 B1 2234 3049 815 0.733
SiF2+ Silicon difluoride cation 2 A1 350 274 -76 1.279
CN Cyano radical 1 Σ 2069 2774 706 0.746
C2H Ethynyl radical 2 Σ 1841 2416 576 0.762
C2H Ethynyl radical 3 Π 372 774 402 0.480
CH3 Methyl radical 2 A2" 606 458 -148 1.323
CH2OH Hydroxymethyl radical 9 A 234 409 175 0.573
C2H3+ vinyl cation 2 A1 2217 2903 686 0.764
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.641
C4H6 Methylenecyclopropane 17 B1 360 276 -84 1.304
C2Cl2+ dichloroacetylene cation 5 Πu 233 179 -54 1.299
O2+ diatomic oxygen cation 1 Σg 1906 1452 -454 1.313
FOOF Perfluoroperoxide 3 A 360 269 -91 1.338
FOOF Perfluoroperoxide 4 A 202 140 -62 1.441
D2O Deuterium oxide 1 A1 2671 3661 990 0.730
D2O Deuterium oxide 3 B2 2788 3776 988 0.738
O3 Ozone 3 B2 1042 2101 1059 0.496
NO Nitric oxide 1 Σ 1904 3022 1118 0.630
NO2 Nitrogen dioxide 3 B2 1618 125749 124131 0.013
VO Vanadium monoxide 1 Σ 1011 2000 989 0.506
C3 carbon trimer 3 Πu 63 173 110 0.366
SiP Silicon monophosphide 1 Σ 616 1054 438 0.584
DS Mercapto-d 1 Σ 1886 2638 752 0.715
SF5Cl sulfur chloropentafluoride 5 B1 625 472 -153 1.325
SF5Cl sulfur chloropentafluoride 7 B2 505 317 -188 1.593
SF5Cl sulfur chloropentafluoride 11 E 397 255 -142 1.558
DF Hydrofluoric acid-d 1 Σ 2998 3936 937 0.762
C2H4O4 Formic acid dimer 13 Au 1050 68 -982 15.393
H2POH Phosphinous acid 9 A" 375 266 -109 1.411
ClONO chlorine nitrite 4 A' 406 278 -128 1.461
CH3BO Borane, methyloxo- 7 E 897 1412 516 0.635
ONONO Nitrosyl nitrite 9 B2 380 47 -333 8.148