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

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IV.D.4. (XII.A.2.)

Compare Bonds

18 10 19 16 31

B1B95/6-31G(2df,p) for rPH

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	PH2	Phosphino radical	-0.005
Most positive difference	HPO	Hydrogen phosphorus oxide	0.034

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
PH2	Phosphino radical	1.428	-0.005
PH3	Phosphine	1.421	-0.004
CH3PH2	Methyl phosphine	1.423	-0.003
PH3	Phosphine	1.421	-0.003
PH+	phosphorus monohydride cation	1.435	-0.002
P2H4	Diphosphine	1.417	0.000
P2H4	Diphosphine	1.414	0.003
PH	phosphorus monohydride	1.422	0.005
PH	phosphorus monohydride	1.422	0.005
PH	phosphorus monohydride	1.422	0.006
CH2PH	Phosphaethene	1.420	0.006
HPO	Hydrogen phosphorus oxide	1.433	0.034