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

LSDA/6-31G(2df,p) for rSS

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

Differences greater than 0.045 are in the 0.045 bin. Differences less than -0.015 are in the -0.015 bin.

	10
	8
	6
	4
	2
	0
		-0.015			-0.010			-0.005			0.000			0.005			0.010			0.015			0.020			0.025			0.030			0.035			0.040			0.045
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	H2S2	Disulfane	-0.011
Most positive difference	SSO	Disulfur monoxide	0.016

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
H2S2	Disulfane	2.056	-0.011
CH3SSCH3	Disulfide, dimethyl	2.038	-0.010
S8	Octasulfur	2.059	-0.009
HSSSH	trisulfane	2.054	-0.006
HSSSH	trisulfane	2.054	-0.006
HSSSH	trisulfane	2.053	-0.005
HSSSH	trisulfane	2.053	-0.005
H2S2	Disulfane	2.056	-0.005
ClS2	Sulfur chloride	1.906	0.001
ClSSCl	Disulfur dichloride	1.931	0.002
FSSF	Difluorodisulfane	1.890	0.004
S3	Sulfur trimer	1.917	0.005
S2+	sulfur diatomic cation	1.825	0.006
S2	Sulfur diatomic	1.889	0.014
S2	Sulfur diatomic	1.889	0.015
SSO	Disulfur monoxide	1.884	0.016