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

---

NIST policy on privacy, security, and accessibility.

---

© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

IV.D.4. (XII.A.2.)

Compare Bonds

18 10 19 16 31

CCSD(T)=FULL/cc-pVTZ for rFS

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

Differences greater than 0.022 are in the 0.022 bin. Differences less than -0.002 are in the -0.002 bin.

	10
	8
	6
	4
	2
	0
		-0.002			0.000			0.002			0.004			0.006			0.008			0.010			0.012			0.014			0.016			0.018			0.020			0.022
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	SF5Cl	sulfur chloropentafluoride	0.002
Most positive difference	FSN	Thiazyl fluoride	0.019

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
SF5Cl	sulfur chloropentafluoride	1.576	0.002
SOF4	Sulfur tetrafluoride oxide	1.596	0.007
SFCl	Sulfur chloride fluoride	1.606	0.009
F2SO	Thionyl Fluoride	1.585	0.010
SOF4	Sulfur tetrafluoride oxide	1.539	0.012
SO2F2	Sulfuryl fluoride	1.530	0.017
FSN	Thiazyl fluoride	1.643	0.019