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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 PH3 (Phosphine)
1A1 C3V
1910171554
InChI=1S/H3P/h1H3 INChIKey=XYFCBTPGUUZFHI-UHFFFAOYSA-N
wB97X-D/aug-cc-pVTZ
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
0.0000 |
0.0000 |
0.1273 |
|
0.0000 |
0.0000 |
0.1273 |
H2 |
0.0000 |
1.1941 |
-0.6367 |
|
-0.3974 |
1.1260 |
-0.6367 |
H3 |
1.0341 |
-0.5970 |
-0.6367 |
|
1.1739 |
-0.2188 |
-0.6367 |
H4 |
-1.0341 |
-0.5970 |
-0.6367 |
|
-0.7764 |
-0.9072 |
-0.6367 |
Atom - Atom Distances (Å)
|
P1 |
H2 |
H3 |
H4 |
P1 |
| 1.4176 |
1.4176 |
1.4176 |
H2 |
1.4176 |
| 2.0682 |
2.0682 |
H3 |
1.4176 |
2.0682 |
| 2.0682 |
H4 |
1.4176 |
2.0682 |
2.0682 |
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Maximum atom distance is 2.0682Å
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 |
93.687 |
|
H2 |
P1 |
H4 |
93.687 |
H3 |
P1 |
H4 |
93.687 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.