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

B3LYP/CEP-121G 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	PH3	Phosphine	0.040
Most positive difference	HPO	Hydrogen phosphorus oxide	0.072

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
PH3	Phosphine	1.421	0.040
PH3	Phosphine	1.421	0.040
CH3PH2	Methyl phosphine	1.423	0.041
PH2	Phosphino radical	1.428	0.045
P2H4	Diphosphine	1.414	0.047
P2H4	Diphosphine	1.417	0.048
CH2PH	Phosphaethene	1.420	0.052
PH+	phosphorus monohydride cation	1.435	0.054
PH	phosphorus monohydride	1.422	0.061
PH	phosphorus monohydride	1.422	0.061
PH	phosphorus monohydride	1.422	0.061
HPO	Hydrogen phosphorus oxide	1.433	0.072