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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
TPSSh/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0379 |
-0.6665 |
0.0000 |
|
-0.0290 |
-0.6659 |
-0.0379 |
| H2 |
1.3605 |
-0.9287 |
0.0000 |
|
-0.0403 |
-0.9279 |
1.3605 |
| C3 |
-0.0379 |
0.5294 |
1.4295 |
|
1.4511 |
0.4668 |
-0.0379 |
| C4 |
-0.0379 |
0.5294 |
-1.4295 |
|
-1.4051 |
0.5910 |
-0.0379 |
| H5 |
-1.0328 |
0.9735 |
1.5209 |
|
1.5618 |
0.9065 |
-1.0328 |
| H6 |
-1.0328 |
0.9735 |
-1.5209 |
|
-1.4772 |
1.0387 |
-1.0328 |
| H7 |
0.1662 |
-0.0173 |
2.3537 |
|
2.3507 |
-0.1195 |
0.1662 |
| H8 |
0.1662 |
-0.0173 |
-2.3537 |
|
-2.3522 |
0.0850 |
0.1662 |
| H9 |
0.6983 |
1.3304 |
1.3203 |
|
1.3768 |
1.2718 |
0.6983 |
| H10 |
0.6983 |
1.3304 |
-1.3203 |
|
-1.2612 |
1.3865 |
0.6983 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4228 |
1.8638 |
1.8638 |
2.4480 |
2.4480 |
2.4501 |
2.4501 |
2.5045 |
2.5045 |
| H2 |
1.4228 |
| 2.4749 |
2.4749 |
3.4146 |
3.4146 |
2.7923 |
2.7923 |
2.6991 |
2.6991 |
| C3 |
1.8638 |
2.4749 |
| 2.8589 |
1.0933 |
3.1451 |
1.0930 |
3.8279 |
1.0934 |
2.9571 |
| C4 |
1.8638 |
2.4749 |
2.8589 |
| 3.1451 |
1.0933 |
3.8279 |
1.0930 |
2.9571 |
1.0934 |
| H5 |
2.4480 |
3.4146 |
1.0933 |
3.1451 |
| 3.0419 |
1.7643 |
4.1751 |
1.7788 |
3.3461 |
| H6 |
2.4480 |
3.4146 |
3.1451 |
1.0933 |
3.0419 |
| 4.1751 |
1.7643 |
3.3461 |
1.7788 |
| H7 |
2.4501 |
2.7923 |
1.0930 |
3.8279 |
1.7643 |
4.1751 |
| 4.7074 |
1.7797 |
3.9493 |
| H8 |
2.4501 |
2.7923 |
3.8279 |
1.0930 |
4.1751 |
1.7643 |
4.7074 |
| 3.9493 |
1.7797 |
| H9 |
2.5045 |
2.6991 |
1.0934 |
2.9571 |
1.7788 |
3.3461 |
1.7797 |
3.9493 |
| 2.6405 |
| H10 |
2.5045 |
2.6991 |
2.9571 |
1.0934 |
3.3461 |
1.7788 |
3.9493 |
1.7797 |
2.6405 |
|
Maximum atom distance is 4.7074Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
100.167 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
108.954 |
|
P1 |
C3 |
H7 |
109.123 |
|
P1 |
C3 |
H9 |
113.170 |
|
P1 |
C4 |
H6 |
108.954 |
|
P1 |
C4 |
H8 |
109.123 |
|
P1 |
C4 |
H10 |
113.170 |
|
H2 |
P1 |
C3 |
96.792 |
|
H2 |
P1 |
C4 |
96.792 |
|
H5 |
C3 |
H7 |
107.599 |
|
H5 |
C3 |
H9 |
108.874 |
|
H6 |
C4 |
H8 |
107.599 |
|
H6 |
C4 |
H10 |
108.874 |
|
H7 |
C3 |
H9 |
108.971 |
|
H8 |
C4 |
H10 |
108.971 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.