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

B2PLYP=FULLultrafine/cc-pVDZ for rSS

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

Differences greater than 1.100 are in the 1.100 bin. Differences less than -0.100 are in the -0.100 bin.

	14
	12
	10
	8
	6
	4
	2
	0
		-0.100			0.000			0.100			0.200			0.300			0.400			0.500			0.600			0.700			0.800			0.900			1.000			1.100
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	ClS2	Sulfur chloride	0.028
Most positive difference	S4	Sulfur tetramer	0.764

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
ClS2	Sulfur chloride	1.906	0.028
S2+	sulfur diatomic cation	1.825	0.038
S4	Sulfur tetramer	1.898	0.039
S4	Sulfur tetramer	1.898	0.039
S8	Octasulfur	2.059	0.040
H2S2	Disulfane	2.056	0.042
HSSSH	trisulfane	2.054	0.043
HSSSH	trisulfane	2.054	0.044
HSSSH	trisulfane	2.053	0.044
S2	Sulfur diatomic	1.889	0.045
HSSSH	trisulfane	2.053	0.045
CH3SSCH3	Disulfide, dimethyl	2.038	0.046
S3	Sulfur trimer	1.917	0.048
CH3SSH	Hydrogen methyl disulfide	2.038	0.054
S2	Sulfur diatomic	1.889	0.054
FSSF	Difluorodisulfane	1.890	0.055
ClSSCl	Disulfur dichloride	1.931	0.057
SSO	Disulfur monoxide	1.884	0.060
S3	Sulfur trimer	1.917	0.204
S4	Sulfur tetramer	1.898	0.261
S4	Sulfur tetramer	2.155	0.509
S4	Sulfur tetramer	2.155	0.509
S4	Sulfur tetramer	2.155	0.764