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
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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

G3 for rPH

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

Differences greater than 0.025 are in the 0.025 bin. Differences less than -0.035 are in the -0.035 bin.

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

	Species	Name	Difference (Å)
Most negative difference	PH+	phosphorus monohydride cation	-0.031
Most positive difference	HPO	Hydrogen phosphorus oxide	-0.002

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
PH+	phosphorus monohydride cation	1.435	-0.031
PH2	Phosphino radical	1.428	-0.021
CH3PH2	Methyl phosphine	1.423	-0.019
PH3	Phosphine	1.421	-0.018
P2H4	Diphosphine	1.417	-0.015
P2H4	Diphosphine	1.414	-0.013
PH	phosphorus monohydride	1.422	-0.012
PH	phosphorus monohydride	1.422	-0.012
PH	phosphorus monohydride	1.422	-0.012
CH2PH	Phosphaethene	1.420	-0.011
HPO	Hydrogen phosphorus oxide	1.433	-0.002