National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

XIV.K.2.

Transition State Vibrational Frequencies

H + CH₄ = H₂ + CH₃

The one imaginary frequency is shown. Click on an entry for all the vibrational frequencies.

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Vibrational frequency in cm^-1

Methods with predefined basis sets

semi-empirical	AM1	563i

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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
hartree fock	HF	2202i	2244i	2232i	2200i	2126i	2195i	2131i
density functional	B3LYP	1073i	1147i	1158i	1136i	994i	1133i	970i
	mPW1PW91	1034i	1137i	1133i	1101i	973i		973i
		3-21G	6-31G*	6-31+G**	6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ
Moller Plesset perturbation	MP2	1962i	1864i	1757i	1665i	1558i	1642i	1548i
		3-21G	6-31G*	6-31+G**	6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ
Quadratic configuration interaction	QCISD		1754i	1663i	1566i			1451i
Coupled Cluster	CCD		1900i	1796i	1710i		1696i	1591i
	CCSD		1768i
		3-21G	6-31G*	6-31+G**	6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ

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.