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

mPW1PW91/3-21G 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	PH3	Phosphine	0.021
Most positive difference	HPO	Hydrogen phosphorus oxide	0.053

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
PH3	Phosphine	1.421	0.021
PH3	Phosphine	1.421	0.021
CH3PH2	Methyl phosphine	1.423	0.022
PH+	phosphorus monohydride cation	1.435	0.022
PH2	Phosphino radical	1.428	0.024
P2H4	Diphosphine	1.417	0.027
P2H4	Diphosphine	1.414	0.027
CH2PH	Phosphaethene	1.420	0.032
PH	phosphorus monohydride	1.422	0.037
PH	phosphorus monohydride	1.422	0.037
PH	phosphorus monohydride	1.422	0.038
HPO	Hydrogen phosphorus oxide	1.433	0.053