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/Def2TZVPP for rFS

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

Differences greater than 0.055 are in the 0.055 bin. Differences less than -0.005 are in the -0.005 bin.

	10
	8
	6
	4
	2
	0
		-0.005			0.000			0.005			0.010			0.015			0.020			0.025			0.030			0.035			0.040			0.045			0.050			0.055
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	FSSF	Difluorodisulfane	-0.004
Most positive difference	FSN	Thiazyl fluoride	0.025

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
FSSF	Difluorodisulfane	1.635	-0.004
F2SO	Thionyl Fluoride	1.585	0.005
SF5Cl	sulfur chloropentafluoride	1.576	0.006
SOF4	Sulfur tetrafluoride oxide	1.596	0.009
SOF4	Sulfur tetrafluoride oxide	1.539	0.013
SO2F2	Sulfuryl fluoride	1.530	0.013
SFCl	Sulfur chloride fluoride	1.606	0.014
FSN	Thiazyl fluoride	1.643	0.025