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 QCISD(T)/6-311G*
Calculated values were scaled by 0.9628.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 350 150 0.571
C2H2 Acetylene 4 Πg 612 326 -286 1.878
HCN+ hydrogen cyanide cation 3 Π 760 1712 952 0.444
C10H8 naphthalene 12 Au 581 410 -171 1.417
C10H8 naphthalene 27 B2g 770 402 -368 1.914
C10H8 naphthalene 28 B2g 461 -368 -829 -1.254
F2CCCF2 tetrafluoroallene 5 B2 2052 701 -1351 2.929
F2CCCF2 tetrafluoroallene 6 B2 1030 562 -468 1.834
F2CCCF2 tetrafluoroallene 7 B2 581 377 -204 1.540
C3H6O Oxetane 18 B1 90 -38 -128 -2.379
HCCBr bromoacetylene 4 Π 618 481 -137 1.285
HCCBr bromoacetylene 5 Π 295 165 -130 1.789
C6H6 Benzvalene 10 A1 996 731 -265 1.362
H2CS- thioformaldehyde anion 4 B1 450 -154 -604 -2.931
LiOH lithium hydroxide 3 Π 257 395 139 0.649
NaOH sodium hydroxide 3 Π 300 227 -73 1.324
CH3 Methyl radical 2 A2" 606 428 -178 1.416
CH2OH Hydroxymethyl radical 8 A 482 694 212 0.694
CH2OH Hydroxymethyl radical 9 A 234 459 225 0.510
CH3CO Acetyl radical 3 A' 1875 1427 -448 1.314
CHCl2 dichloromethyl radical 4 A' 190 301 111 0.631
CaF2 Calcium difluoride 2 A1 120 59 -61 2.024
N2O Nitrous oxide 1 Σ 2282 1243 -1039 1.835
N2O Nitrous oxide 2 Σ 1298 2194 895 0.592
OClO- Chlorine dioxide anion 1 A1 790 634 -156 1.247
OClO- Chlorine dioxide anion 2 A1 418 298 -120 1.403
Li2O dilithium oxide 3 Πu 112 56 -56 2.006
OPCl Phosphorus oxychloride 2 A' 308 462 154 0.667
OPCl Phosphorus oxychloride 3 A' 492 292 -200 1.684
H2OH2O water dimer 11 A" 108 167 59 0.646
Mg2 Magnesium diatomic 1 Σg 51 20 -31 2.496
Al2 Aluminum diatomic 1 Σg 286 421 135 0.679