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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for PH4 (Phosphoranyl radical)
2A1 C2V
1910171554
InChI=1S/H4P/h1H4 INChIKey=
M06-2X/aug-cc-pVTZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
0.0000 |
0.0000 |
0.0823 |
|
0.0000 |
0.0000 |
0.0823 |
H2 |
0.0000 |
1.5160 |
0.2032 |
|
1.5160 |
0.0000 |
0.2032 |
H3 |
0.0000 |
-1.5160 |
0.2032 |
|
-1.5160 |
0.0000 |
0.2032 |
H4 |
1.0755 |
0.0000 |
-0.8204 |
|
0.0000 |
1.0755 |
-0.8204 |
H5 |
-1.0755 |
0.0000 |
-0.8204 |
|
0.0000 |
-1.0755 |
-0.8204 |
Atom - Atom Distances (Å)
|
P1 |
H2 |
H3 |
H4 |
H5 |
P1 |
| 1.5208 |
1.5208 |
1.4041 |
1.4041 |
H2 |
1.5208 |
| 3.0319 |
2.1219 |
2.1219 |
H3 |
1.5208 |
3.0319 |
| 2.1219 |
2.1219 |
H4 |
1.4041 |
2.1219 |
2.1219 |
| 2.1509 |
H5 |
1.4041 |
2.1219 |
2.1219 |
2.1509 |
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Maximum atom distance is 3.0319Å
between atoms H2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
P1 |
H3 |
170.877 |
|
H2 |
P1 |
H4 |
92.931 |
H2 |
P1 |
H5 |
92.931 |
|
H3 |
P1 |
H4 |
92.931 |
H3 |
P1 |
H5 |
92.931 |
|
H4 |
P1 |
H5 |
99.982 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.