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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
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0707 |
1.1908 |
0.0000 |
|
-0.0028 |
0.0707 |
1.1908 |
| P2 |
0.0707 |
-0.6763 |
0.0000 |
|
-0.0028 |
0.0707 |
-0.6763 |
| H3 |
-0.9296 |
1.6310 |
0.0000 |
|
0.0364 |
-0.9289 |
1.6310 |
| H4 |
0.6136 |
1.5440 |
0.8823 |
|
0.8576 |
0.6476 |
1.5440 |
| H5 |
0.6136 |
1.5440 |
-0.8823 |
|
-0.9056 |
0.5786 |
1.5440 |
| H6 |
-0.8913 |
-0.8597 |
-1.0345 |
|
-0.9988 |
-0.9311 |
-0.8597 |
| H7 |
-0.8913 |
-0.8597 |
1.0345 |
|
1.0686 |
-0.8501 |
-0.8597 |
Atom - Atom Distances (Å)
| |
C1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8670 |
1.0930 |
1.0944 |
1.0944 |
2.4900 |
2.4900 |
| P2 |
1.8670 |
| 2.5148 |
2.4500 |
2.4500 |
1.4245 |
1.4245 |
| H3 |
1.0930 |
2.5148 |
| 1.7797 |
1.7797 |
2.6973 |
2.6973 |
| H4 |
1.0944 |
2.4500 |
1.7797 |
| 1.7645 |
3.4229 |
2.8400 |
| H5 |
1.0944 |
2.4500 |
1.7797 |
1.7645 |
| 2.8400 |
3.4229 |
| H6 |
2.4900 |
1.4245 |
2.6973 |
3.4229 |
2.8400 |
| 2.0689 |
| H7 |
2.4900 |
1.4245 |
2.6973 |
2.8400 |
3.4229 |
2.0689 |
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Maximum atom distance is 3.4229Å
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 |
97.401 |
|
C1 |
P2 |
H7 |
97.401 |
|
P2 |
C1 |
H3 |
113.754 |
|
P2 |
C1 |
H4 |
108.828 |
|
P2 |
C1 |
H5 |
108.828 |
|
H3 |
C1 |
H4 |
108.904 |
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H3 |
C1 |
H5 |
108.904 |
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H4 |
C1 |
H5 |
107.436 |
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H6 |
P2 |
H7 |
93.135 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.