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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IV.D.4. (XII.A.2.)

Compare Bonds

18 10 19 16 31

CCSD/6-31+G** for rHS

Histogram of Bond length differences (in Å) vs number of species

Differences greater than 0.008 are in the 0.008 bin. Differences less than -0.016 are in the -0.016 bin.

	10
	8
	6
	4
	2
	0
		-0.016			-0.014			-0.012			-0.010			-0.008			-0.006			-0.004			-0.002			0.000			0.002			0.004			0.006			0.008
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	NH2SH	Thiohydroxylamine	-0.015
Most positive difference	CH3SSH	Hydrogen methyl disulfide	0.000

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
NH2SH	Thiohydroxylamine	1.351	-0.015
NH2SH	Thiohydroxylamine	1.351	-0.006
CH3SSH	Hydrogen methyl disulfide	1.339	0.000