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

CCD/3-21G* for rNS

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

Differences greater than 0.080 are in the 0.080 bin. Differences less than -0.040 are in the -0.040 bin.

	10
	8
	6
	4
	2
	0
		-0.040			-0.030			-0.020			-0.010			0.000			0.010			0.020			0.030			0.040			0.050			0.060			0.070			0.080
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	NH2SH	Thiohydroxylamine	-0.033
Most positive difference	S2N2	Disulfur dinitride	0.041

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
NH2SH	Thiohydroxylamine	1.719	-0.033
NH2SH	Thiohydroxylamine	1.705	-0.019
NS	Mononitrogen monosulfide	1.497	-0.012
NH2SH	Thiohydroxylamine	1.719	-0.011
FSN	Thiazyl fluoride	1.448	-0.000
NH2SH	Thiohydroxylamine	1.705	0.003
NS+	nitrogen sulfide cation	1.440	0.008
S2N2	Disulfur dinitride	1.642	0.041