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

G2 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.

	16
	14
	12
	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	-0.168
Most positive difference	S4	Sulfur tetramer	0.714

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
S4	Sulfur tetramer	2.155	-0.168
S2+	sulfur diatomic cation	1.825	-0.037
S4	Sulfur tetramer	1.898	-0.029
S3	Sulfur trimer	1.917	-0.018
SSO	Disulfur monoxide	1.884	-0.016
S2	Sulfur diatomic	1.889	-0.011
S2	Sulfur diatomic	1.889	-0.011
S8	Octasulfur	2.059	0.000
H2S2	Disulfane	2.056	0.007
HSSSH	trisulfane	2.054	0.007
H2S2	Disulfane	2.056	0.007
HSSSH	trisulfane	2.054	0.007
HSSSH	trisulfane	2.053	0.008
HSSSH	trisulfane	2.053	0.008
S4	Sulfur tetramer	1.898	0.018
CH3SSH	Hydrogen methyl disulfide	2.038	0.020
ClS2	Sulfur chloride	1.906	0.048
FSSF	Difluorodisulfane	1.890	0.064
ClSSCl	Disulfur dichloride	1.931	0.073
S3	Sulfur trimer	1.917	0.146
S4	Sulfur tetramer	1.898	0.206
S4	Sulfur tetramer	2.155	0.373
S4	Sulfur tetramer	2.155	0.714