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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XIV.K.2.

Transition State Vibrational Frequencies

H + H2 = H2 + H


The one imaginary frequency is shown. Click on an entry for all the vibrational frequencies.
Vibrational frequency in cm-1
Methods with predefined basis sets

Vibrational frequency in cm-1
Methods with standard basis sets
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 2287i 2390i 2354i 2294i 2272i 2294i 2266i 2297i
ROHF   3993i            
density functional B3LYP 635i 883i 815i 735i 503i 746i 529i 734i
mPW1PW91 866i 1101i 993i 889i 728i 896i 756i 881i
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 2253i 2322i 2106i 1999i 1968i 1965i 1940i 1963i
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD 1896i 1963i 1730i 1561i 1488i 1526i 1458i  
Coupled Cluster CCD 2051i 2109i 1892i 1736i 1680i 1706i 1648i 1716i
CCSD 1915i 1966i 1739i 1576i 1507i 1538i 1476i 1540i
CCSD(T) 1898i 1957i 1714i 1551i 1485i 1510i 1452i 1510i
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.