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 + NH₃ = H₂ + NH₂

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	2107i
	PM3	2004i

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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	2812i	2830i	2761i	2712i	2648i	2703i	2661i	2711i
density functional	B3LYP	1209i	1343i	1195i	1146i	1003i	1156i	979i	1147i
	mPW1PW91	1220i	1354i	1170i	1098i	987i	1113i	970i	1098i
		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	2336i	2260i	2006i	1859i	1795i	1824i	1764i	1824i
		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	2080i	2057i	1857i	1704i	1650i	1684i	1618i
Coupled Cluster	CCD	2293i	2333i	2114i	1986i	1906i	1957i	1897i
	CCSD	2091i	2082i
	CCSD(T)	2033i	2019i	1787i		1583i
		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.