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
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XIIGeometries
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XVEntropy data
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XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities
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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
A B C
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
P11.42101.42101.4210
H21.42102.06662.0666
H31.42102.06662.0666
H41.42102.06662.0666

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

Got a better number? Please email us at cccbdb@nist.gov

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