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/cc-pV(T+d)Z
Calculated values were scaled by 0.9525.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 73 -20 1.267
CH3OH Methyl alcohol 12 A" 200 295 95 0.679
HCN+ hydrogen cyanide cation 1 Σ 3050 3582 532 0.851
HCN+ hydrogen cyanide cation 2 Σ 1800 2725 925 0.660
CH3COOCH3 methyl acetate 27 A" 110 42 -68 2.613
C5H8 Cyclopentene 18 A' 254 172 -82 1.473
CH2NN diazomethane 6 B1 406 109 -297 3.710
C2H3NO3 Oxamic acid 3 A' 2600 3455 855 0.753
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.269
C2H3NO3 Oxamic acid 17 A" 815 644 -171 1.265
C2H3NO3 Oxamic acid 21 A" 162 60 -102 2.687
C5H8 1,4-Pentadiene 16 A 137 289 152 0.474
CO+ carbon monoxide cation 1 Σ 2214 2737 523 0.809
NaOH sodium hydroxide 3 Π 300 213 -87 1.410
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.679
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 339 -117 1.345
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 123 -48 1.387
CN Cyano radical 1 Σ 2069 2758 689 0.750
C2H Ethynyl radical 2 Σ 1841 2400 559 0.767
C2H Ethynyl radical 3 Π 372 781 409 0.476
CH3OO methylperoxy radical 12 A" 170 123 -47 1.379
CH3 Methyl radical 2 A2" 606 459 -148 1.322
CH2OH Hydroxymethyl radical 9 A 234 419 185 0.559
C4H6 Methylenecyclopropane 17 B1 360 267 -93 1.346
O2+ diatomic oxygen cation 1 Σg 1906 1421 -485 1.342
O3 Ozone 3 B2 1042 2135 1093 0.488
NO Nitric oxide 1 Σ 1904 3184 1280 0.598
NO2 Nitrogen dioxide 3 B2 1618 4022 2404 0.402
N2O4 Dinitrogen tetroxide 9 B2u 265 194 -71 1.367
N2O3 Dinitrogen trioxide 9 A" 63 160 97 0.393
NO3 Nitrogen trioxide 3 E' 1492 2283 791 0.654
NO3 Nitrogen trioxide 4 E' 360 702 342 0.513
C3 carbon trimer 3 Πu 63 164 101 0.386
SiP Silicon monophosphide 1 Σ 616 1023 408 0.602
PS phosphorus sulfide 1 Σ 739 1069 330 0.691
AlO Aluminum monoxide 1 Σ 979 583 -397 1.681
FO2 Dioxygen monofluoride 1 A' 1487 2684 1197 0.554
FO2 Dioxygen monofluoride 2 A' 579 1247 668 0.464
FO2 Dioxygen monofluoride 3 A' 376 652 276 0.577
H2POH Phosphinous acid 9 A" 375 264 -111 1.421
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.277