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 + PH₃ = H₂ + PH₂

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

		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	1839i	2157i	2072i	2068i	2008i	2038i	2000i	2037i
density functional	B3LYP	25i	375i	252i	261i	132i	250i	156i	251i
	mPW1PW91	325i	633i	525i	499i	421i	490i	433i	488i
		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	1726i	1998i	1632i	1565i	1483i	1473i	1436i
		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	1408i	1688i	1356i	1168i	1118i		1037i
Coupled Cluster	CCD	1538i	1823i	1465i	1344i	1263i	1259i	1204i
	CCSD(T)	1389i	1640i	1248i		1048i	1001i
		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.