National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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
HCN+ hydrogen cyanide cation 1 Σ 3050 3502 452 0.871
HCN+ hydrogen cyanide cation 2 Σ 1800 2699 899 0.667
CHONH2 formamide 12 A" 289 169 -120 1.710
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.713
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
C6H6 Benzvalene 10 A1 996 736 -260 1.353
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
HCCN cyanomethylene 5 Π 129 -445 -574 -0.290
C2H3+ vinyl cation 2 A1 2217 2903 686 0.764
C4H6 Methylenecyclopropane 17 B1 360 276 -84 1.304
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.641
C2Cl2+ dichloroacetylene cation 5 Πu 233 179 -54 1.299
O2+ diatomic oxygen cation 1 Σg 1906 1452 -454 1.313
O2 Oxygen diatomic 1 Σg 794 1226 432 0.648
FOOF Perfluoroperoxide 3 A 360 269 -91 1.338
FOOF Perfluoroperoxide 4 A 202 140 -62 1.441
O3 Ozone 3 B2 1042 2101 1059 0.496
NO2 Nitrogen dioxide 3 B2 1618 125749 124131 0.013
C3 carbon trimer 3 Πu 63 173 110 0.366
NO Nitric oxide 1 Σ 1904 3025 1120 0.630
VO Vanadium monoxide 1 Σ 1011 2000 989 0.506
C3O Tricarbon monoxide 5 Π 109 162 53 0.674
SiP Silicon monophosphide 1 Σ 616 1054 438 0.584
OPCl Phosphorus oxychloride 2 A' 308 484 176 0.637
OPCl Phosphorus oxychloride 3 A' 492 289 -203 1.705
H2POH Phosphinous acid 9 A" 375 266 -109 1.411
ONONO Nitrosyl nitrite 9 B2 380 47 -333 8.148
ClONO chlorine nitrite 4 A' 406 278 -128 1.461
BrONO Bromine nitrite 4 A' 420 289 -131 1.454