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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
CCD/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0377 |
-0.6674 |
0.0000 |
|
-0.0331 |
-0.6666 |
-0.0377 |
| H2 |
1.3469 |
-0.9480 |
0.0000 |
|
-0.0470 |
-0.9468 |
1.3469 |
| C3 |
-0.0377 |
0.5296 |
1.4223 |
|
1.4468 |
0.4584 |
-0.0377 |
| C4 |
-0.0377 |
0.5296 |
-1.4223 |
|
-1.3943 |
0.5995 |
-0.0377 |
| H5 |
-1.0236 |
0.9865 |
1.5053 |
|
1.5523 |
0.9106 |
-1.0236 |
| H6 |
-1.0236 |
0.9865 |
-1.5053 |
|
-1.4545 |
1.0599 |
-1.0236 |
| H7 |
0.1568 |
-0.0057 |
2.3508 |
|
2.3476 |
-0.1223 |
0.1568 |
| H8 |
0.1568 |
-0.0057 |
-2.3508 |
|
-2.3482 |
0.1109 |
0.1568 |
| H9 |
0.7030 |
1.3209 |
1.3132 |
|
1.3771 |
1.2542 |
0.7030 |
| H10 |
0.7030 |
1.3209 |
-1.3132 |
|
-1.2461 |
1.3844 |
0.7030 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4128 |
1.8589 |
1.8589 |
2.4440 |
2.4440 |
2.4499 |
2.4499 |
2.4953 |
2.4953 |
| H2 |
1.4128 |
| 2.4745 |
2.4745 |
3.4099 |
3.4099 |
2.7983 |
2.7983 |
2.6995 |
2.6995 |
| C3 |
1.8589 |
2.4745 |
| 2.8445 |
1.0897 |
3.1227 |
1.0893 |
3.8158 |
1.0894 |
2.9424 |
| C4 |
1.8589 |
2.4745 |
2.8445 |
| 3.1227 |
1.0897 |
3.8158 |
1.0893 |
2.9424 |
1.0894 |
| H5 |
2.4440 |
3.4099 |
1.0897 |
3.1227 |
| 3.0105 |
1.7586 |
4.1530 |
1.7692 |
3.3222 |
| H6 |
2.4440 |
3.4099 |
3.1227 |
1.0897 |
3.0105 |
| 4.1530 |
1.7586 |
3.3222 |
1.7692 |
| H7 |
2.4499 |
2.7983 |
1.0893 |
3.8158 |
1.7586 |
4.1530 |
| 4.7016 |
1.7706 |
3.9349 |
| H8 |
2.4499 |
2.7983 |
3.8158 |
1.0893 |
4.1530 |
1.7586 |
4.7016 |
| 3.9349 |
1.7706 |
| H9 |
2.4953 |
2.6995 |
1.0894 |
2.9424 |
1.7692 |
3.3222 |
1.7706 |
3.9349 |
| 2.6264 |
| H10 |
2.4953 |
2.6995 |
2.9424 |
1.0894 |
3.3222 |
1.7692 |
3.9349 |
1.7706 |
2.6264 |
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Maximum atom distance is 4.7016Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
99.831 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
109.160 |
|
P1 |
C3 |
H7 |
109.616 |
|
P1 |
C3 |
H9 |
113.026 |
|
P1 |
C4 |
H6 |
109.160 |
|
P1 |
C4 |
H8 |
109.616 |
|
P1 |
C4 |
H10 |
113.026 |
|
H2 |
P1 |
C3 |
97.347 |
|
H2 |
P1 |
C4 |
97.347 |
|
H5 |
C3 |
H7 |
107.618 |
|
H5 |
C3 |
H9 |
108.557 |
|
H6 |
C4 |
H8 |
107.618 |
|
H6 |
C4 |
H10 |
108.557 |
|
H7 |
C3 |
H9 |
108.716 |
|
H8 |
C4 |
H10 |
108.716 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.