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/CEP-31G* 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	0.018
Most positive difference	HPO	Hydrogen phosphorus oxide	0.057

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
PH3	Phosphine	1.421	0.018
PH2	Phosphino radical	1.428	0.019
CH3PH2	Methyl phosphine	1.423	0.019
P2H4	Diphosphine	1.417	0.024
P2H4	Diphosphine	1.414	0.026
CH2PH	Phosphaethene	1.420	0.029
PH	phosphorus monohydride	1.422	0.031
HPO	Hydrogen phosphorus oxide	1.433	0.057