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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
MP2/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0700 |
1.1901 |
0.0000 |
|
-0.0027 |
0.0699 |
1.1901 |
| P2 |
0.0700 |
-0.6754 |
0.0000 |
|
-0.0027 |
0.0699 |
-0.6754 |
| H3 |
-0.9355 |
1.6197 |
0.0000 |
|
0.0363 |
-0.9348 |
1.6197 |
| H4 |
0.6075 |
1.5466 |
0.8849 |
|
0.8607 |
0.6414 |
1.5466 |
| H5 |
0.6075 |
1.5466 |
-0.8849 |
|
-0.9078 |
0.5727 |
1.5466 |
| H6 |
-0.8746 |
-0.8609 |
-1.0333 |
|
-0.9986 |
-0.9141 |
-0.8609 |
| H7 |
-0.8746 |
-0.8609 |
1.0333 |
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1.0665 |
-0.8339 |
-0.8609 |
Atom - Atom Distances (Å)
| |
C1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
| 1.8655 |
1.0934 |
1.0950 |
1.0950 |
2.4833 |
2.4833 |
| P2 |
1.8655 |
| 2.5057 |
2.4514 |
2.4514 |
1.4122 |
1.4122 |
| H3 |
1.0934 |
2.5057 |
| 1.7802 |
1.7802 |
2.6879 |
2.6879 |
| H4 |
1.0950 |
2.4514 |
1.7802 |
| 1.7698 |
3.4165 |
2.8311 |
| H5 |
1.0950 |
2.4514 |
1.7802 |
1.7698 |
| 2.8311 |
3.4165 |
| H6 |
2.4833 |
1.4122 |
2.6879 |
3.4165 |
2.8311 |
| 2.0666 |
| H7 |
2.4833 |
1.4122 |
2.6879 |
2.8311 |
3.4165 |
2.0666 |
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Maximum atom distance is 3.4165Å
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 |
97.547 |
|
C1 |
P2 |
H7 |
97.547 |
|
P2 |
C1 |
H3 |
113.136 |
|
P2 |
C1 |
H4 |
109.001 |
|
P2 |
C1 |
H5 |
109.001 |
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H3 |
C1 |
H4 |
108.873 |
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H3 |
C1 |
H5 |
108.873 |
|
H4 |
C1 |
H5 |
107.822 |
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H6 |
P2 |
H7 |
94.056 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.