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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 CH3PHCH3 (dimethylphosphine)
1A' CS
1910171554
InChI=1S/C2H7P/c1-3-2/h3H,1-2H3 INChIKey=YOTZYFSGUCFUKA-UHFFFAOYSA-N
HF/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0377 |
-0.6593 |
0.0000 |
|
-0.0362 |
-0.6583 |
-0.0377 |
| H2 |
1.3485 |
-0.9654 |
0.0000 |
|
-0.0529 |
-0.9639 |
1.3485 |
| C3 |
-0.0377 |
0.5257 |
1.4339 |
|
1.4605 |
0.4463 |
-0.0377 |
| C4 |
-0.0377 |
0.5257 |
-1.4339 |
|
-1.4029 |
0.6035 |
-0.0377 |
| H5 |
-1.0233 |
0.9901 |
1.5115 |
|
1.5635 |
0.9057 |
-1.0233 |
| H6 |
-1.0233 |
0.9901 |
-1.5115 |
|
-1.4549 |
1.0715 |
-1.0233 |
| H7 |
0.1425 |
-0.0274 |
2.3577 |
|
2.3526 |
-0.1567 |
0.1425 |
| H8 |
0.1425 |
-0.0274 |
-2.3577 |
|
-2.3557 |
0.1019 |
0.1425 |
| H9 |
0.7152 |
1.3103 |
1.3378 |
|
1.4077 |
1.2349 |
0.7152 |
| H10 |
0.7152 |
1.3103 |
-1.3378 |
|
-1.2640 |
1.3817 |
0.7152 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4196 |
1.8601 |
1.8601 |
2.4446 |
2.4446 |
2.4475 |
2.4475 |
2.4972 |
2.4972 |
| H2 |
1.4196 |
| 2.4901 |
2.4901 |
3.4254 |
3.4254 |
2.8094 |
2.8094 |
2.7147 |
2.7147 |
| C3 |
1.8601 |
2.4901 |
| 2.8677 |
1.0923 |
3.1404 |
1.0918 |
3.8359 |
1.0916 |
2.9774 |
| C4 |
1.8601 |
2.4901 |
2.8677 |
| 3.1404 |
1.0923 |
3.8359 |
1.0918 |
2.9774 |
1.0916 |
| H5 |
2.4446 |
3.4254 |
1.0923 |
3.1404 |
| 3.0230 |
1.7637 |
4.1671 |
1.7762 |
3.3531 |
| H6 |
2.4446 |
3.4254 |
3.1404 |
1.0923 |
3.0230 |
| 4.1671 |
1.7637 |
3.3531 |
1.7762 |
| H7 |
2.4475 |
2.8094 |
1.0918 |
3.8359 |
1.7637 |
4.1671 |
| 4.7154 |
1.7769 |
3.9717 |
| H8 |
2.4475 |
2.8094 |
3.8359 |
1.0918 |
4.1671 |
1.7637 |
4.7154 |
| 3.9717 |
1.7769 |
| H9 |
2.4972 |
2.7147 |
1.0916 |
2.9774 |
1.7762 |
3.3531 |
1.7769 |
3.9717 |
| 2.6757 |
| H10 |
2.4972 |
2.7147 |
2.9774 |
1.0916 |
3.3531 |
1.7762 |
3.9717 |
1.7769 |
2.6757 |
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Maximum atom distance is 4.7154Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
100.857 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
109.001 |
|
P1 |
C3 |
H7 |
109.239 |
|
P1 |
C3 |
H9 |
112.958 |
|
P1 |
C4 |
H6 |
109.001 |
|
P1 |
C4 |
H8 |
109.239 |
|
P1 |
C4 |
H10 |
112.958 |
|
H2 |
P1 |
C3 |
97.895 |
|
H2 |
P1 |
C4 |
97.895 |
|
H5 |
C3 |
H7 |
107.711 |
|
H5 |
C3 |
H9 |
108.848 |
|
H6 |
C4 |
H8 |
107.711 |
|
H6 |
C4 |
H10 |
108.848 |
|
H7 |
C3 |
H9 |
108.949 |
|
H8 |
C4 |
H10 |
108.949 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.