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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3PH2 (Methyl phosphine)
1A' CS
1910171554
InChI=1S/CH5P/c1-2/h2H2,1H3 INChIKey=SAWKFRBJGLMMES-UHFFFAOYSA-N
PBEPBE/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0718 |
1.1934 |
0.0000 |
|
-0.0029 |
0.0717 |
1.1934 |
| P2 |
0.0718 |
-0.6777 |
0.0000 |
|
-0.0029 |
0.0717 |
-0.6777 |
| H3 |
-0.9332 |
1.6370 |
0.0000 |
|
0.0374 |
-0.9325 |
1.6370 |
| H4 |
0.6199 |
1.5434 |
0.8879 |
|
0.8624 |
0.6550 |
1.5434 |
| H5 |
0.6199 |
1.5434 |
-0.8879 |
|
-0.9121 |
0.5838 |
1.5434 |
| H6 |
-0.9071 |
-0.8593 |
-1.0336 |
|
-0.9964 |
-0.9478 |
-0.8593 |
| H7 |
-0.9071 |
-0.8593 |
1.0336 |
|
1.0692 |
-0.8650 |
-0.8593 |
Atom - Atom Distances (Å)
| |
C1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8711 |
1.0986 |
1.1006 |
1.1006 |
2.4980 |
2.4980 |
| P2 |
1.8711 |
| 2.5235 |
2.4540 |
2.4540 |
1.4352 |
1.4352 |
| H3 |
1.0986 |
2.5235 |
| 1.7915 |
1.7915 |
2.7019 |
2.7019 |
| H4 |
1.1006 |
2.4540 |
1.7915 |
| 1.7759 |
3.4347 |
2.8506 |
| H5 |
1.1006 |
2.4540 |
1.7915 |
1.7759 |
| 2.8506 |
3.4347 |
| H6 |
2.4980 |
1.4352 |
2.7019 |
3.4347 |
2.8506 |
| 2.0673 |
| H7 |
2.4980 |
1.4352 |
2.7019 |
2.8506 |
3.4347 |
2.0673 |
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Maximum atom distance is 3.4347Å
between atoms H4 and H6.
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 |
|
C1 |
P2 |
H6 |
97.268 |
|
C1 |
P2 |
H7 |
97.268 |
|
P2 |
C1 |
H3 |
113.817 |
|
P2 |
C1 |
H4 |
108.546 |
|
P2 |
C1 |
H5 |
108.546 |
|
H3 |
C1 |
H4 |
109.094 |
|
H3 |
C1 |
H5 |
109.094 |
|
H4 |
C1 |
H5 |
107.560 |
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H6 |
P2 |
H7 |
92.146 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.