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

PBEPBE/aug-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.

	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	S4	Sulfur tetramer	0.037
Most positive difference	S4	Sulfur tetramer	0.755

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
S4	Sulfur tetramer	1.898	0.037
S4	Sulfur tetramer	1.898	0.043
H2S2	Disulfane	2.056	0.046
HSSSH	trisulfane	2.054	0.050
HSSSH	trisulfane	2.054	0.050
HSSSH	trisulfane	2.053	0.051
HSSSH	trisulfane	2.053	0.051
S3	Sulfur trimer	1.917	0.051
S2	Sulfur diatomic	1.889	0.052
S2	Sulfur diatomic	1.889	0.055
CH3SSH	Hydrogen methyl disulfide	2.038	0.057
SSO	Disulfur monoxide	1.884	0.063
S4	Sulfur tetramer	2.155	0.149
S3	Sulfur trimer	1.917	0.207
S4	Sulfur tetramer	1.898	0.265
S4	Sulfur tetramer	2.155	0.435
S4	Sulfur tetramer	2.155	0.755