National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Compare Bonds

18 10 19 16 31

B3LYP/STO-3G for rPH

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


Differences greater than 0.045 are in the 0.045 bin. Differences less than -0.015 are in the -0.015 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.015 -0.010 -0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040 0.045
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH3PH2 Methyl phosphine-0.011
Most positive difference HPO Hydrogen phosphorus oxide0.028

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3PH2 Methyl phosphine 1.423 -0.011
PH3 Phosphine 1.421 -0.011
PH3 Phosphine 1.421 -0.011
PH2 Phosphino radical 1.428 -0.010
P2H4 Diphosphine 1.417 -0.005
P2H4 Diphosphine 1.414 -0.003
CH2PH Phosphaethene 1.420 0.001
PH phosphorus monohydride 1.422 0.007
PH phosphorus monohydride 1.422 0.007
PH phosphorus monohydride 1.422 0.007
PH+ phosphorus monohydride cation 1.435 0.017
HPO Hydrogen phosphorus oxide 1.433 0.028