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

LSDA/STO-3G for rSS

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

Differences greater than 0.220 are in the 0.220 bin. Differences less than -0.020 are in the -0.020 bin.

	10
	8
	6
	4
	2
	0
		-0.020			0.000			0.020			0.040			0.060			0.080			0.100			0.120			0.140			0.160			0.180			0.200			0.220
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	H2S2	Disulfane	0.032
Most positive difference	FSSF	Difluorodisulfane	0.183

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
H2S2	Disulfane	2.056	0.032
H2S2	Disulfane	2.056	0.033
HSSSH	trisulfane	2.054	0.042
HSSSH	trisulfane	2.054	0.042
HSSSH	trisulfane	2.053	0.043
HSSSH	trisulfane	2.053	0.043
S8	Octasulfur	2.059	0.045
ClS2	Sulfur chloride	1.906	0.049
CH3SSCH3	Disulfide, dimethyl	2.038	0.049
S2	Sulfur diatomic	1.889	0.060
S2	Sulfur diatomic	1.889	0.064
ClSSCl	Disulfur dichloride	1.931	0.069
S3	Sulfur trimer	1.917	0.080
S2+	sulfur diatomic cation	1.825	0.090
SSO	Disulfur monoxide	1.884	0.117
FSSF	Difluorodisulfane	1.890	0.183