National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for PH3 (Phosphine)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
4.45236 4.45236 3.93000
Rotational Constants from 1966Herzberg
Calculated rotational constants for PH3 (Phosphine).

Point Group C3v

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rPH 1.421 1 2 1966Herzberg
aHPH 93.3 2 1 3 1966Herzberg
aXPH 122.89 255 1 2 1966Herzberg from symmetry. X is on symmetry axis
picture of Phosphine

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-P 3

Atom x (Å) y (Å) z (Å)
P1 0.0000 0.0000 0.0000
H2 0.0000 -1.1932 -0.7717
H3 1.0333 0.5966 -0.7717
H4 -1.0333 0.5966 -0.7717

Atom - Atom Distances (Å)

  P1 H2 H3 H4

Calculated geometries for PH3 (Phosphine).
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squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  

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