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

M06-2X/cc-pCVTZ 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	-0.117
Most positive difference	S4	Sulfur tetramer	0.684

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
S4	Sulfur tetramer	2.155	-0.117
S4	Sulfur tetramer	1.898	-0.024
H2S2	Disulfane	2.056	-0.002
S4	Sulfur tetramer	1.898	0.001
CH3SSH	Hydrogen methyl disulfide	2.038	0.007
S4	Sulfur tetramer	1.898	0.204
S4	Sulfur tetramer	2.155	0.323
S4	Sulfur tetramer	2.155	0.684