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

MP2=FULL/6-31G(2df,p) for rFS

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

Differences greater than 0.016 are in the 0.016 bin. Differences less than -0.008 are in the -0.008 bin.

	10
	8
	6
	4
	2
	0
		-0.008			-0.006			-0.004			-0.002			0.000			0.002			0.004			0.006			0.008			0.010			0.012			0.014			0.016
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	SF5Cl	sulfur chloropentafluoride	-0.008
Most positive difference	SO2F2	Sulfuryl fluoride	0.011

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
SF5Cl	sulfur chloropentafluoride	1.576	-0.008
FSSF	Difluorodisulfane	1.635	-0.007
SOF4	Sulfur tetrafluoride oxide	1.596	-0.002
SFCl	Sulfur chloride fluoride	1.606	-0.001
F2SO	Thionyl Fluoride	1.585	0.001
SOF4	Sulfur tetrafluoride oxide	1.539	0.006
SO2F2	Sulfuryl fluoride	1.530	0.006
FSN	Thiazyl fluoride	1.643	0.008
SO2F2	Sulfuryl fluoride	1.530	0.011