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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
mPW1PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0703 |
1.1885 |
0.0000 |
|
-0.0026 |
0.0703 |
1.1885 |
| P2 |
0.0703 |
-0.6740 |
0.0000 |
|
-0.0026 |
0.0703 |
-0.6740 |
| H3 |
-0.9273 |
1.6283 |
0.0000 |
|
0.0349 |
-0.9267 |
1.6283 |
| H4 |
0.6120 |
1.5403 |
0.8802 |
|
0.8566 |
0.6447 |
1.5403 |
| H5 |
0.6120 |
1.5403 |
-0.8802 |
|
-0.9027 |
0.5784 |
1.5403 |
| H6 |
-0.8866 |
-0.8648 |
-1.0338 |
|
-0.9996 |
-0.9249 |
-0.8648 |
| H7 |
-0.8866 |
-0.8648 |
1.0338 |
|
1.0664 |
-0.8471 |
-0.8648 |
Atom - Atom Distances (Å)
| |
C1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8626 |
1.0903 |
1.0918 |
1.0918 |
2.4901 |
2.4901 |
| P2 |
1.8626 |
| 2.5092 |
2.4437 |
2.4437 |
1.4216 |
1.4216 |
| H3 |
1.0903 |
2.5092 |
| 1.7754 |
1.7754 |
2.6993 |
2.6993 |
| H4 |
1.0918 |
2.4437 |
1.7754 |
| 1.7605 |
3.4196 |
2.8380 |
| H5 |
1.0918 |
2.4437 |
1.7754 |
1.7605 |
| 2.8380 |
3.4196 |
| H6 |
2.4901 |
1.4216 |
2.6993 |
3.4196 |
2.8380 |
| 2.0675 |
| H7 |
2.4901 |
1.4216 |
2.6993 |
2.8380 |
3.4196 |
2.0675 |
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Maximum atom distance is 3.4196Å
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 |
97.713 |
|
C1 |
P2 |
H7 |
97.713 |
|
P2 |
C1 |
H3 |
113.790 |
|
P2 |
C1 |
H4 |
108.796 |
|
P2 |
C1 |
H5 |
108.796 |
|
H3 |
C1 |
H4 |
108.907 |
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H3 |
C1 |
H5 |
108.907 |
|
H4 |
C1 |
H5 |
107.459 |
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H6 |
P2 |
H7 |
93.306 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.