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

mPW1PW91/3-21G for rFS

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

Differences greater than 0.220 are in the 0.220 bin. Differences less than -0.020 are in the -0.020 bin.

	10
	8
	6
	4
	2
	0
		-0.020			0.000			0.020			0.040			0.060			0.080			0.100			0.120			0.140			0.160			0.180			0.200			0.220
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	FSSF	Difluorodisulfane	0.079
Most positive difference	SO2F2	Sulfuryl fluoride	0.135

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
FSSF	Difluorodisulfane	1.635	0.079
SFCl	Sulfur chloride fluoride	1.606	0.087
SOF4	Sulfur tetrafluoride oxide	1.596	0.087
SF5Cl	sulfur chloropentafluoride	1.576	0.095
FSN	Thiazyl fluoride	1.643	0.106
F2SO	Thionyl Fluoride	1.585	0.112
SOF4	Sulfur tetrafluoride oxide	1.539	0.123
SO2F2	Sulfuryl fluoride	1.530	0.135