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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
PBE1PBE/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0378 |
-0.6652 |
0.0000 |
|
-0.0350 |
-0.6643 |
-0.0378 |
| H2 |
1.3616 |
-0.9328 |
0.0000 |
|
-0.0491 |
-0.9315 |
1.3616 |
| C3 |
-0.0378 |
0.5274 |
1.4234 |
|
1.4491 |
0.4518 |
-0.0378 |
| C4 |
-0.0378 |
0.5274 |
-1.4234 |
|
-1.3937 |
0.6015 |
-0.0378 |
| H5 |
-1.0323 |
0.9768 |
1.5139 |
|
1.5632 |
0.8958 |
-1.0323 |
| H6 |
-1.0323 |
0.9768 |
-1.5139 |
|
-1.4605 |
1.0550 |
-1.0323 |
| H7 |
0.1625 |
-0.0149 |
2.3528 |
|
2.3488 |
-0.1387 |
0.1625 |
| H8 |
0.1625 |
-0.0149 |
-2.3528 |
|
-2.3504 |
0.1088 |
0.1625 |
| H9 |
0.6997 |
1.3295 |
1.3162 |
|
1.3844 |
1.2585 |
0.6997 |
| H10 |
0.6997 |
1.3295 |
-1.3162 |
|
-1.2445 |
1.3969 |
0.6997 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4248 |
1.8569 |
1.8569 |
2.4448 |
2.4448 |
2.4493 |
2.4493 |
2.5011 |
2.5011 |
| H2 |
1.4248 |
| 2.4732 |
2.4732 |
3.4160 |
3.4160 |
2.7957 |
2.7957 |
2.6998 |
2.6998 |
| C3 |
1.8569 |
2.4732 |
| 2.8467 |
1.0950 |
3.1334 |
1.0946 |
3.8202 |
1.0950 |
2.9484 |
| C4 |
1.8569 |
2.4732 |
2.8467 |
| 3.1334 |
1.0950 |
3.8202 |
1.0946 |
2.9484 |
1.0950 |
| H5 |
2.4448 |
3.4160 |
1.0950 |
3.1334 |
| 3.0279 |
1.7649 |
4.1669 |
1.7786 |
3.3368 |
| H6 |
2.4448 |
3.4160 |
3.1334 |
1.0950 |
3.0279 |
| 4.1669 |
1.7649 |
3.3368 |
1.7786 |
| H7 |
2.4493 |
2.7957 |
1.0946 |
3.8202 |
1.7649 |
4.1669 |
| 4.7057 |
1.7807 |
3.9444 |
| H8 |
2.4493 |
2.7957 |
3.8202 |
1.0946 |
4.1669 |
1.7649 |
4.7057 |
| 3.9444 |
1.7807 |
| H9 |
2.5011 |
2.6998 |
1.0950 |
2.9484 |
1.7786 |
3.3368 |
1.7807 |
3.9444 |
| 2.6325 |
| H10 |
2.5011 |
2.6998 |
2.9484 |
1.0950 |
3.3368 |
1.7786 |
3.9444 |
1.7807 |
2.6325 |
|
Maximum atom distance is 4.7057Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
100.084 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
109.085 |
|
P1 |
C3 |
H7 |
109.433 |
|
P1 |
C3 |
H9 |
113.297 |
|
P1 |
C4 |
H6 |
109.085 |
|
P1 |
C4 |
H8 |
109.433 |
|
P1 |
C4 |
H10 |
113.297 |
|
H2 |
P1 |
C3 |
96.928 |
|
H2 |
P1 |
C4 |
96.928 |
|
H5 |
C3 |
H7 |
107.418 |
|
H5 |
C3 |
H9 |
108.612 |
|
H6 |
C4 |
H8 |
107.418 |
|
H6 |
C4 |
H10 |
108.612 |
|
H7 |
C3 |
H9 |
108.827 |
|
H8 |
C4 |
H10 |
108.827 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.