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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 CH3PH2 (Methyl phosphine)
1A' CS
1910171554
InChI=1S/CH5P/c1-2/h2H2,1H3 INChIKey=SAWKFRBJGLMMES-UHFFFAOYSA-N
CCD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0698 |
1.1893 |
0.0000 |
|
-0.0027 |
0.0698 |
1.1893 |
| P2 |
0.0698 |
-0.6749 |
0.0000 |
|
-0.0027 |
0.0698 |
-0.6749 |
| H3 |
-0.9322 |
1.6283 |
0.0000 |
|
0.0360 |
-0.9315 |
1.6283 |
| H4 |
0.6095 |
1.5457 |
0.8836 |
|
0.8595 |
0.6432 |
1.5457 |
| H5 |
0.6095 |
1.5457 |
-0.8836 |
|
-0.9065 |
0.5750 |
1.5457 |
| H6 |
-0.8769 |
-0.8659 |
-1.0472 |
|
-1.0126 |
-0.9166 |
-0.8659 |
| H7 |
-0.8769 |
-0.8659 |
1.0472 |
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1.0803 |
-0.8358 |
-0.8659 |
Atom - Atom Distances (Å)
| |
C1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8642 |
1.0940 |
1.0950 |
1.0950 |
2.4933 |
2.4933 |
| P2 |
1.8642 |
| 2.5117 |
2.4501 |
2.4501 |
1.4246 |
1.4246 |
| H3 |
1.0940 |
2.5117 |
| 1.7789 |
1.7789 |
2.7056 |
2.7056 |
| H4 |
1.0950 |
2.4501 |
1.7789 |
| 1.7673 |
3.4283 |
2.8375 |
| H5 |
1.0950 |
2.4501 |
1.7789 |
1.7673 |
| 2.8375 |
3.4283 |
| H6 |
2.4933 |
1.4246 |
2.7056 |
3.4283 |
2.8375 |
| 2.0945 |
| H7 |
2.4933 |
1.4246 |
2.7056 |
2.8375 |
3.4283 |
2.0945 |
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Maximum atom distance is 3.4283Å
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 |
97.704 |
|
C1 |
P2 |
H7 |
97.704 |
|
P2 |
C1 |
H3 |
113.659 |
|
P2 |
C1 |
H4 |
108.994 |
|
P2 |
C1 |
H5 |
108.994 |
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H3 |
C1 |
H4 |
108.713 |
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H3 |
C1 |
H5 |
108.713 |
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H4 |
C1 |
H5 |
107.598 |
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H6 |
P2 |
H7 |
94.636 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.