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

PM3 for rPH

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

Differences greater than 0.060 are in the 0.060 bin. Differences less than -0.180 are in the -0.180 bin.

	10
	8
	6
	4
	2
	0
		-0.180			-0.160			-0.140			-0.120			-0.100			-0.080			-0.060			-0.040			-0.020			0.000			0.020			0.040			0.060
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	PH+	phosphorus monohydride cation	-0.177
Most positive difference	CH2PH	Phosphaethene	-0.067

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
PH+	phosphorus monohydride cation	1.435	-0.177
PH+	phosphorus monohydride cation	1.435	-0.177
PH3	Phosphine	1.421	-0.097
PH3	Phosphine	1.421	-0.097
PH3	Phosphine	1.421	-0.097
PH2	Phosphino radical	1.428	-0.095
P2H4	Diphosphine	1.417	-0.087
CH3PH2	Methyl phosphine	1.423	-0.086
PH	phosphorus monohydride	1.422	-0.084
PH	phosphorus monohydride	1.422	-0.084
P2H4	Diphosphine	1.414	-0.084
PH	phosphorus monohydride	1.422	-0.084
PH	phosphorus monohydride	1.422	-0.084
PH	phosphorus monohydride	1.422	-0.084
HPO	Hydrogen phosphorus oxide	1.433	-0.069
CH2PH	Phosphaethene	1.420	-0.067