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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/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
-0.0378 |
-0.6684 |
0.0000 |
|
-0.0351 |
-0.6674 |
-0.0378 |
H2 |
1.3467 |
-0.9474 |
0.0000 |
|
-0.0497 |
-0.9461 |
1.3467 |
C3 |
-0.0378 |
0.5301 |
1.4207 |
|
1.4466 |
0.4547 |
-0.0378 |
C4 |
-0.0378 |
0.5301 |
-1.4207 |
|
-1.3909 |
0.6039 |
-0.0378 |
H5 |
-1.0223 |
0.9923 |
1.4989 |
|
1.5489 |
0.9122 |
-1.0223 |
H6 |
-1.0223 |
0.9923 |
-1.4989 |
|
-1.4447 |
1.0696 |
-1.0223 |
H7 |
0.1507 |
-0.0033 |
2.3525 |
|
2.3491 |
-0.1268 |
0.1507 |
H8 |
0.1507 |
-0.0033 |
-2.3525 |
|
-2.3494 |
0.1202 |
0.1507 |
H9 |
0.7088 |
1.3171 |
1.3113 |
|
1.3786 |
1.2464 |
0.7088 |
H10 |
0.7088 |
1.3171 |
-1.3113 |
|
-1.2403 |
1.3841 |
0.7088 |
Atom - Atom Distances (Å)
|
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
P1 |
| 1.4124 |
1.8587 |
1.8587 |
2.4441 |
2.4441 |
2.4520 |
2.4520 |
2.4938 |
2.4938 |
H2 |
1.4124 |
| 2.4735 |
2.4735 |
3.4090 |
3.4090 |
2.8029 |
2.8029 |
2.6934 |
2.6934 |
C3 |
1.8587 |
2.4735 |
| 2.8415 |
1.0904 |
3.1156 |
1.0900 |
3.8154 |
1.0903 |
2.9395 |
C4 |
1.8587 |
2.4735 |
2.8415 |
| 3.1156 |
1.0904 |
3.8154 |
1.0900 |
2.9395 |
1.0903 |
H5 |
2.4441 |
3.4090 |
1.0904 |
3.1156 |
| 2.9977 |
1.7595 |
4.1473 |
1.7713 |
3.3165 |
H6 |
2.4441 |
3.4090 |
3.1156 |
1.0904 |
2.9977 |
| 4.1473 |
1.7595 |
3.3165 |
1.7713 |
H7 |
2.4520 |
2.8029 |
1.0900 |
3.8154 |
1.7595 |
4.1473 |
| 4.7050 |
1.7717 |
3.9342 |
H8 |
2.4520 |
2.8029 |
3.8154 |
1.0900 |
4.1473 |
1.7595 |
4.7050 |
| 3.9342 |
1.7717 |
H9 |
2.4938 |
2.6934 |
1.0903 |
2.9395 |
1.7713 |
3.3165 |
1.7717 |
3.9342 |
| 2.6225 |
H10 |
2.4938 |
2.6934 |
2.9395 |
1.0903 |
3.3165 |
1.7713 |
3.9342 |
1.7717 |
2.6225 |
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Maximum atom distance is 4.7050Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C3 |
P1 |
C4 |
99.702 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
C3 |
H5 |
109.152 |
|
P1 |
C3 |
H7 |
109.751 |
P1 |
C3 |
H9 |
112.873 |
|
P1 |
C4 |
H6 |
109.152 |
P1 |
C4 |
H8 |
109.751 |
|
P1 |
C4 |
H10 |
112.873 |
H2 |
P1 |
C3 |
97.318 |
|
H2 |
P1 |
C4 |
97.318 |
H5 |
C3 |
H7 |
107.593 |
|
H5 |
C3 |
H9 |
108.632 |
H6 |
C4 |
H8 |
107.593 |
|
H6 |
C4 |
H10 |
108.632 |
H7 |
C3 |
H9 |
108.698 |
|
H8 |
C4 |
H10 |
108.698 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.