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

CISD/daug-cc-pVTZ for rSS

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

Differences greater than 1.000 are in the 1.000 bin. Differences less than -0.200 are in the -0.200 bin.

	10
	8
	6
	4
	2
	0
		-0.200			-0.100			0.000			0.100			0.200			0.300			0.400			0.500			0.600			0.700			0.800			0.900			1.000
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	S4	Sulfur tetramer	-0.142
Most positive difference	S4	Sulfur tetramer	0.693

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
S4	Sulfur tetramer	2.155	-0.142
S4	Sulfur tetramer	1.898	-0.024
S3	Sulfur trimer	1.917	-0.014
SSO	Disulfur monoxide	1.884	-0.009
S2	Sulfur diatomic	1.889	0.003
S4	Sulfur tetramer	1.898	0.007
CH3SSH	Hydrogen methyl disulfide	2.038	0.016
S4	Sulfur tetramer	1.898	0.204
S4	Sulfur tetramer	2.155	0.318
S4	Sulfur tetramer	2.155	0.693