National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

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