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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 CH3PHCH3 (dimethylphosphine)
1A' CS
1910171554
InChI=1S/C2H7P/c1-3-2/h3H,1-2H3 INChIKey=YOTZYFSGUCFUKA-UHFFFAOYSA-N
QCISD/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0398 |
-0.6955 |
0.0000 |
|
0.0000 |
-0.6921 |
-0.0786 |
| H2 |
1.3958 |
-0.9878 |
0.0000 |
|
0.0000 |
-1.0642 |
1.3384 |
| C3 |
-0.0398 |
0.5558 |
1.4719 |
|
1.4719 |
0.5572 |
-0.0087 |
| C4 |
-0.0398 |
0.5558 |
-1.4719 |
|
-1.4719 |
0.5572 |
-0.0087 |
| H5 |
-1.0406 |
1.0071 |
1.5485 |
|
1.5485 |
1.0636 |
-0.9828 |
| H6 |
-1.0406 |
1.0071 |
-1.5485 |
|
-1.5485 |
1.0636 |
-0.9828 |
| H7 |
0.1729 |
0.0147 |
2.4060 |
|
2.4060 |
0.0050 |
0.1734 |
| H8 |
0.1729 |
0.0147 |
-2.4060 |
|
-2.4060 |
0.0050 |
0.1734 |
| H9 |
0.7073 |
1.3530 |
1.3359 |
|
1.3359 |
1.3114 |
0.7818 |
| H10 |
0.7073 |
1.3530 |
-1.3359 |
|
-1.3359 |
1.3114 |
0.7818 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4651 |
1.9319 |
1.9319 |
2.5096 |
2.5096 |
2.5177 |
2.5177 |
2.5572 |
2.5572 |
| H2 |
1.4651 |
| 2.5710 |
2.5710 |
3.5090 |
3.5090 |
2.8791 |
2.8791 |
2.7817 |
2.7817 |
| C3 |
1.9319 |
2.5710 |
| 2.9438 |
1.1005 |
3.2138 |
1.1003 |
3.9213 |
1.1010 |
3.0129 |
| C4 |
1.9319 |
2.5710 |
2.9438 |
| 3.2138 |
1.1005 |
3.9213 |
1.1003 |
3.0129 |
1.1010 |
| H5 |
2.5096 |
3.5090 |
1.1005 |
3.2138 |
| 3.0971 |
1.7868 |
4.2539 |
1.7945 |
3.3904 |
| H6 |
2.5096 |
3.5090 |
3.2138 |
1.1005 |
3.0971 |
| 4.2539 |
1.7868 |
3.3904 |
1.7945 |
| H7 |
2.5177 |
2.8791 |
1.1003 |
3.9213 |
1.7868 |
4.2539 |
| 4.8121 |
1.7950 |
4.0098 |
| H8 |
2.5177 |
2.8791 |
3.9213 |
1.1003 |
4.2539 |
1.7868 |
4.8121 |
| 4.0098 |
1.7950 |
| H9 |
2.5572 |
2.7817 |
1.1010 |
3.0129 |
1.7945 |
3.3904 |
1.7950 |
4.0098 |
| 2.6718 |
| H10 |
2.5572 |
2.7817 |
3.0129 |
1.1010 |
3.3904 |
1.7945 |
4.0098 |
1.7950 |
2.6718 |
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Maximum atom distance is 4.8121Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
99.264 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
108.579 |
|
P1 |
C3 |
H7 |
109.166 |
|
P1 |
C3 |
H9 |
112.015 |
|
P1 |
C4 |
H6 |
108.579 |
|
P1 |
C4 |
H8 |
109.166 |
|
P1 |
C4 |
H10 |
112.015 |
|
H2 |
P1 |
C3 |
97.425 |
|
H2 |
P1 |
C4 |
97.425 |
|
H5 |
C3 |
H7 |
108.562 |
|
H5 |
C3 |
H9 |
109.197 |
|
H6 |
C4 |
H8 |
108.562 |
|
H6 |
C4 |
H10 |
109.197 |
|
H7 |
C3 |
H9 |
109.258 |
|
H8 |
C4 |
H10 |
109.258 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.