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

G2 for rNS

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

Differences greater than 0.070 are in the 0.070 bin. Differences less than -0.050 are in the -0.050 bin.

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

	Species	Name	Difference (Å)
Most negative difference	NS+	nitrogen sulfide cation	-0.043
Most positive difference	NS	Mononitrogen monosulfide	0.060

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
NS+	nitrogen sulfide cation	1.440	-0.043
S2N2	Disulfur dinitride	1.642	-0.024
NH2SH	Thiohydroxylamine	1.719	-0.024
FSN	Thiazyl fluoride	1.448	-0.017
NH2SH	Thiohydroxylamine	1.705	-0.010
NH2SH	Thiohydroxylamine	1.719	-0.009
NH2SH	Thiohydroxylamine	1.705	0.005
NS	Mononitrogen monosulfide	1.497	0.029
NS	Mononitrogen monosulfide	1.497	0.060