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 P4 (Phosphorus tetramer)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.11108 0.11108 0.11108
Rotational Constants from Gurvich
Calculated rotational constants for P4 (Phosphorus tetramer).

Point Group Td

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
rPP 2.210 1 2 1935Max/Hen:699
aPPP 60 1 2 3 1935Max/Hen:699
picture of Phosphorus tetramer

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
P-P 6

Atom x (Å) y (Å) z (Å)
P1 0.0000 0.0000 1.3533
P2 1.2759 0.0000 -0.4511
P3 -0.6380 -1.1050 -0.4511
P4 -0.6380 1.1050 -0.4511

Atom - Atom Distances (Å)

  P1 P2 P3 P4

Calculated geometries for P4 (Phosphorus tetramer).
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squib reference DOI
1935Max/Hen:699 LR Maxwell, SB Hendricks, VM Mosley "Electron Diffraction by Gases" J. Chem. Phys. 3, 699, 1935 10.1063/1.1749580
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 10.1351/pac198961061027

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