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

B97D3/6-31G* for rPH

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

Differences greater than 0.055 are in the 0.055 bin. Differences less than -0.005 are in the -0.005 bin.

	10
	8
	6
	4
	2
	0
		-0.005			0.000			0.005			0.010			0.015			0.020			0.025			0.030			0.035			0.040			0.045			0.050			0.055
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	PH+	phosphorus monohydride cation	0.006
Most positive difference	HPO	Hydrogen phosphorus oxide	0.047

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
PH+	phosphorus monohydride cation	1.435	0.006
CH3PH2	Methyl phosphine	1.423	0.008
PH2	Phosphino radical	1.428	0.008
PH3	Phosphine	1.421	0.010
PH3	Phosphine	1.421	0.010
P2H4	Diphosphine	1.417	0.013
P2H4	Diphosphine	1.414	0.013
CH2PH	Phosphaethene	1.420	0.020
PH	phosphorus monohydride	1.422	0.020
PH	phosphorus monohydride	1.422	0.021
PH	phosphorus monohydride	1.422	0.021
HPO	Hydrogen phosphorus oxide	1.433	0.047