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 + H₂S = H₂ + HS

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

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Vibrational frequency in cm^-1

Methods with standard basis sets

		6-31G*	6-31+G**	6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ
hartree fock	HF	2328i	2264i	2261i	2205i	2230i	2191i
density functional	B3LYP	555i	460i			426i
	mPW1PW91	822i	715i
		6-31G*	6-31+G**	6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ
Moller Plesset perturbation	MP2	2161i	1850i		1732i	1720i
Coupled Cluster	CCSD	1860i	1544i
		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.