National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 + SiH4 = H2 + SiH3


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 1952i 2061i 1998i 1985i 1963i 1985i 1938i 1975i
density functional B3LYP 514i 754i 559i 568i 468i 535i 458i 511i
mPW1PW91 655i 899i 723i 701i 623i 677i 613i  
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 1892i 1987i 1712i 1655i 1632i 1609i 1573i 1581i
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 1676i 1782i 1487i 1390i 1367i 1338i 1282i  
Coupled Cluster CCD 1756i 1872i 1588i 1492i 1472i 1445i    
CCSD 1676i 1787i 1491i   1368i      
CCSD(T) 1659i 1766i 1453i   1327i   1327i  
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.