|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3PHCH3 (dimethylphosphine)
1A' CS
1910171554
InChI=1S/C2H7P/c1-3-2/h3H,1-2H3 INChIKey=YOTZYFSGUCFUKA-UHFFFAOYSA-N
MP2/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0378 |
-0.6673 |
0.0000 |
|
0.0000 |
-0.6642 |
-0.0749 |
| H2 |
1.3499 |
-0.9317 |
0.0000 |
|
0.0000 |
-1.0053 |
1.2960 |
| C3 |
-0.0378 |
0.5286 |
1.4127 |
|
1.4127 |
0.5299 |
-0.0083 |
| C4 |
-0.0378 |
0.5286 |
-1.4127 |
|
-1.4127 |
0.5299 |
-0.0083 |
| H5 |
-1.0288 |
0.9824 |
1.4981 |
|
1.4981 |
1.0381 |
-0.9726 |
| H6 |
-1.0288 |
0.9824 |
-1.4981 |
|
-1.4981 |
1.0381 |
-0.9726 |
| H7 |
0.1605 |
-0.0067 |
2.3449 |
|
2.3449 |
-0.0156 |
0.1599 |
| H8 |
0.1605 |
-0.0067 |
-2.3449 |
|
-2.3449 |
-0.0156 |
0.1599 |
| H9 |
0.7038 |
1.3234 |
1.2986 |
|
1.2986 |
1.2822 |
0.7764 |
| H10 |
0.7038 |
1.3234 |
-1.2986 |
|
-1.2986 |
1.2822 |
0.7764 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4127 |
1.8509 |
1.8509 |
2.4389 |
2.4389 |
2.4443 |
2.4443 |
2.4899 |
2.4899 |
| H2 |
1.4127 |
| 2.4605 |
2.4605 |
3.4010 |
3.4010 |
2.7873 |
2.7873 |
2.6813 |
2.6813 |
| C3 |
1.8509 |
2.4605 |
| 2.8254 |
1.0933 |
3.1082 |
1.0931 |
3.8007 |
1.0931 |
2.9211 |
| C4 |
1.8509 |
2.4605 |
2.8254 |
| 3.1082 |
1.0933 |
3.8007 |
1.0931 |
2.9211 |
1.0931 |
| H5 |
2.4389 |
3.4010 |
1.0933 |
3.1082 |
| 2.9963 |
1.7635 |
4.1427 |
1.7772 |
3.3076 |
| H6 |
2.4389 |
3.4010 |
3.1082 |
1.0933 |
2.9963 |
| 4.1427 |
1.7635 |
3.3076 |
1.7772 |
| H7 |
2.4443 |
2.7873 |
1.0931 |
3.8007 |
1.7635 |
4.1427 |
| 4.6899 |
1.7774 |
3.9166 |
| H8 |
2.4443 |
2.7873 |
3.8007 |
1.0931 |
4.1427 |
1.7635 |
4.6899 |
| 3.9166 |
1.7774 |
| H9 |
2.4899 |
2.6813 |
1.0931 |
2.9211 |
1.7772 |
3.3076 |
1.7774 |
3.9166 |
| 2.5972 |
| H10 |
2.4899 |
2.6813 |
2.9211 |
1.0931 |
3.3076 |
1.7772 |
3.9166 |
1.7774 |
2.5972 |
|
Maximum atom distance is 4.6899Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
99.499 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
109.136 |
|
P1 |
C3 |
H7 |
109.543 |
|
P1 |
C3 |
H9 |
112.965 |
|
P1 |
C4 |
H6 |
109.136 |
|
P1 |
C4 |
H8 |
109.543 |
|
P1 |
C4 |
H10 |
112.965 |
|
H2 |
P1 |
C3 |
96.944 |
|
H2 |
P1 |
C4 |
96.944 |
|
H5 |
C3 |
H7 |
107.521 |
|
H5 |
C3 |
H9 |
108.746 |
|
H6 |
C4 |
H8 |
107.521 |
|
H6 |
C4 |
H10 |
108.746 |
|
H7 |
C3 |
H9 |
108.781 |
|
H8 |
C4 |
H10 |
108.781 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.