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

B3PW91/6-31G(2df,p) for rPCl

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

Differences greater than 0.050 are in the 0.050 bin. Differences less than -0.010 are in the -0.010 bin.

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

	Species	Name	Difference (Å)
Most negative difference	PCl	phosphorus chloride	-0.007
Most positive difference	Cl3PO	Phosphoryl chloride	0.024

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
PCl	phosphorus chloride	2.018	-0.007
PCl	phosphorus chloride	2.018	0.010
PCl5	Phosphorus pentachloride	2.124	0.014
PCl3	Phosphorus trichloride	2.043	0.018
PCl5	Phosphorus pentachloride	2.020	0.019
OPCl	Phosphorus oxychloride	2.059	0.022
Cl3PO	Phosphoryl chloride	1.989	0.024