|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for PH4 (Phosphoranyl radical)
2A1 C2V
1910171554
InChI=1S/H4P/h1H4 INChIKey=
B3PW91/3-21G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
0.0000 |
0.0000 |
0.0905 |
|
0.0000 |
0.0000 |
0.0905 |
H2 |
0.0000 |
1.5971 |
0.1805 |
|
1.5971 |
0.0000 |
0.1805 |
H3 |
0.0000 |
-1.5971 |
0.1805 |
|
-1.5971 |
0.0000 |
0.1805 |
H4 |
1.0751 |
0.0000 |
-0.8594 |
|
0.0000 |
1.0751 |
-0.8594 |
H5 |
-1.0751 |
0.0000 |
-0.8594 |
|
0.0000 |
-1.0751 |
-0.8594 |
Atom - Atom Distances (Å)
|
P1 |
H2 |
H3 |
H4 |
H5 |
P1 |
| 1.5996 |
1.5996 |
1.4347 |
1.4347 |
H2 |
1.5996 |
| 3.1942 |
2.1882 |
2.1882 |
H3 |
1.5996 |
3.1942 |
| 2.1882 |
2.1882 |
H4 |
1.4347 |
2.1882 |
2.1882 |
| 2.1502 |
H5 |
1.4347 |
2.1882 |
2.1882 |
2.1502 |
|
Maximum atom distance is 3.1942Å
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 |
173.550 |
|
H2 |
P1 |
H4 |
92.135 |
H2 |
P1 |
H5 |
92.135 |
|
H3 |
P1 |
H4 |
92.135 |
H3 |
P1 |
H5 |
92.135 |
|
H4 |
P1 |
H5 |
97.073 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.