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

---

NIST policy on privacy, security, and accessibility.

---

© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

IV.D.4. (XII.A.2.)

Compare Bonds

18 10 19 16 31

PBE1PBE/daug-cc-pVTZ 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	-0.061
Most positive difference	S4	Sulfur tetramer	0.693

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
S4	Sulfur tetramer	2.155	-0.061
S4	Sulfur tetramer	1.898	-0.010
S3	Sulfur trimer	1.917	-0.001
S2	Sulfur diatomic	1.889	0.006
SSO	Disulfur monoxide	1.884	0.008
S4	Sulfur tetramer	1.898	0.009
CH3SSH	Hydrogen methyl disulfide	2.038	0.013
S4	Sulfur tetramer	1.898	0.212
S4	Sulfur tetramer	2.155	0.343
S4	Sulfur tetramer	2.155	0.693