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

BLYP/6-311G* for rPH

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

Differences greater than 0.110 are in the 0.110 bin. Differences less than -0.010 are in the -0.010 bin.

	10
	8
	6
	4
	2
	0
		-0.010			0.000			0.010			0.020			0.030			0.040			0.050			0.060			0.070			0.080			0.090			0.100			0.110
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	PH+	phosphorus monohydride cation	0.012
Most positive difference	HPO	Hydrogen phosphorus oxide	0.061

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
PH+	phosphorus monohydride cation	1.435	0.012
PH2	Phosphino radical	1.428	0.014
CH3PH2	Methyl phosphine	1.423	0.014
PH3	Phosphine	1.421	0.015
PH3	Phosphine	1.421	0.015
P2H4	Diphosphine	1.417	0.019
P2H4	Diphosphine	1.414	0.020
CH2PH	Phosphaethene	1.420	0.024
PH	phosphorus monohydride	1.422	0.025
PH	phosphorus monohydride	1.422	0.026
PH	phosphorus monohydride	1.422	0.026
HPO	Hydrogen phosphorus oxide	1.433	0.061