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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
B3PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0713 |
1.1927 |
0.0000 |
|
-0.0028 |
0.0712 |
1.1927 |
| P2 |
0.0713 |
-0.6769 |
0.0000 |
|
-0.0028 |
0.0712 |
-0.6769 |
| H3 |
-0.9338 |
1.6369 |
0.0000 |
|
0.0370 |
-0.9331 |
1.6369 |
| H4 |
0.6190 |
1.5432 |
0.8880 |
|
0.8628 |
0.6537 |
1.5432 |
| H5 |
0.6190 |
1.5432 |
-0.8880 |
|
-0.9119 |
0.5833 |
1.5432 |
| H6 |
-0.9004 |
-0.8630 |
-1.0396 |
|
-1.0031 |
-0.9409 |
-0.8630 |
| H7 |
-0.9004 |
-0.8630 |
1.0396 |
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1.0745 |
-0.8584 |
-0.8630 |
Atom - Atom Distances (Å)
| |
C1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8696 |
1.0989 |
1.1007 |
1.1007 |
2.5001 |
2.5001 |
| P2 |
1.8696 |
| 2.5226 |
2.4530 |
2.4530 |
1.4351 |
1.4351 |
| H3 |
1.0989 |
2.5226 |
| 1.7913 |
1.7913 |
2.7076 |
2.7076 |
| H4 |
1.1007 |
2.4530 |
1.7913 |
| 1.7761 |
3.4371 |
2.8497 |
| H5 |
1.1007 |
2.4530 |
1.7913 |
1.7761 |
| 2.8497 |
3.4371 |
| H6 |
2.5001 |
1.4351 |
2.7076 |
3.4371 |
2.8497 |
| 2.0791 |
| H7 |
2.5001 |
1.4351 |
2.7076 |
2.8497 |
3.4371 |
2.0791 |
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Maximum atom distance is 3.4371Å
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 |
97.450 |
|
C1 |
P2 |
H7 |
97.450 |
|
P2 |
C1 |
H3 |
113.841 |
|
P2 |
C1 |
H4 |
108.568 |
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P2 |
C1 |
H5 |
108.568 |
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H3 |
C1 |
H4 |
109.054 |
|
H3 |
C1 |
H5 |
109.054 |
|
H4 |
C1 |
H5 |
107.573 |
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H6 |
P2 |
H7 |
92.839 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.