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

B3LYP/cc-pVTZ for rNS

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

Differences greater than 0.050 are in the 0.050 bin. Differences less than -0.010 are in the -0.010 bin.

	10
	8
	6
	4
	2
	0
		-0.010			-0.005			0.000			0.005			0.010			0.015			0.020			0.025			0.030			0.035			0.040			0.045			0.050
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	NS+	nitrogen sulfide cation	-0.007
Most positive difference	NH2SH	Thiohydroxylamine	0.029

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
NS+	nitrogen sulfide cation	1.440	-0.007
NH2SH	Thiohydroxylamine	1.719	-0.003
FSN	Thiazyl fluoride	1.448	0.000
NS	Mononitrogen monosulfide	1.497	0.003
NH2SH	Thiohydroxylamine	1.705	0.011
S2N2	Disulfur dinitride	1.642	0.014
NH2SH	Thiohydroxylamine	1.719	0.015
NH2SH	Thiohydroxylamine	1.705	0.029