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

PBEPBE/cc-pVDZ for rFS

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

Differences greater than 0.110 are in the 0.110 bin. Differences less than -0.010 are in the -0.010 bin.

	10
	8
	6
	4
	2
	0
		-0.010			0.000			0.010			0.020			0.030			0.040			0.050			0.060			0.070			0.080			0.090			0.100			0.110
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	SFCl	Sulfur chloride fluoride	0.065
Most positive difference	SO2F2	Sulfuryl fluoride	0.105

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
SFCl	Sulfur chloride fluoride	1.606	0.065
SF5Cl	sulfur chloropentafluoride	1.576	0.066
SOF4	Sulfur tetrafluoride oxide	1.596	0.072
FSSF	Difluorodisulfane	1.635	0.076
F2SO	Thionyl Fluoride	1.585	0.092
SOF4	Sulfur tetrafluoride oxide	1.539	0.098
FSN	Thiazyl fluoride	1.643	0.103
SO2F2	Sulfuryl fluoride	1.530	0.105