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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/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0378 |
-0.6648 |
0.0000 |
|
-0.0355 |
-0.6639 |
-0.0378 |
| H2 |
1.3640 |
-0.9280 |
0.0000 |
|
-0.0495 |
-0.9266 |
1.3640 |
| C3 |
-0.0378 |
0.5265 |
1.4184 |
|
1.4445 |
0.4501 |
-0.0378 |
| C4 |
-0.0378 |
0.5265 |
-1.4184 |
|
-1.3883 |
0.6015 |
-0.0378 |
| H5 |
-1.0291 |
0.9777 |
1.5085 |
|
1.5585 |
0.8958 |
-1.0291 |
| H6 |
-1.0291 |
0.9777 |
-1.5085 |
|
-1.4541 |
1.0569 |
-1.0291 |
| H7 |
0.1578 |
-0.0130 |
2.3481 |
|
2.3441 |
-0.1383 |
0.1578 |
| H8 |
0.1578 |
-0.0130 |
-2.3481 |
|
-2.3454 |
0.1124 |
0.1578 |
| H9 |
0.6999 |
1.3263 |
1.3154 |
|
1.3844 |
1.2542 |
0.6999 |
| H10 |
0.6999 |
1.3263 |
-1.3154 |
|
-1.2428 |
1.3946 |
0.6999 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4263 |
1.8523 |
1.8523 |
2.4405 |
2.4405 |
2.4447 |
2.4447 |
2.4979 |
2.4979 |
| H2 |
1.4263 |
| 2.4683 |
2.4683 |
3.4109 |
3.4109 |
2.7938 |
2.7938 |
2.6932 |
2.6932 |
| C3 |
1.8523 |
2.4683 |
| 2.8368 |
1.0929 |
3.1229 |
1.0926 |
3.8099 |
1.0929 |
2.9424 |
| C4 |
1.8523 |
2.4683 |
2.8368 |
| 3.1229 |
1.0929 |
3.8099 |
1.0926 |
2.9424 |
1.0929 |
| H5 |
2.4405 |
3.4109 |
1.0929 |
3.1229 |
| 3.0169 |
1.7594 |
4.1549 |
1.7743 |
3.3295 |
| H6 |
2.4405 |
3.4109 |
3.1229 |
1.0929 |
3.0169 |
| 4.1549 |
1.7594 |
3.3295 |
1.7743 |
| H7 |
2.4447 |
2.7938 |
1.0926 |
3.8099 |
1.7594 |
4.1549 |
| 4.6962 |
1.7759 |
3.9382 |
| H8 |
2.4447 |
2.7938 |
3.8099 |
1.0926 |
4.1549 |
1.7594 |
4.6962 |
| 3.9382 |
1.7759 |
| H9 |
2.4979 |
2.6932 |
1.0929 |
2.9424 |
1.7743 |
3.3295 |
1.7759 |
3.9382 |
| 2.6309 |
| H10 |
2.4979 |
2.6932 |
2.9424 |
1.0929 |
3.3295 |
1.7743 |
3.9382 |
1.7759 |
2.6309 |
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Maximum atom distance is 4.6962Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
99.945 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
109.188 |
|
P1 |
C3 |
H7 |
109.513 |
|
P1 |
C3 |
H9 |
113.487 |
|
P1 |
C4 |
H6 |
109.188 |
|
P1 |
C4 |
H8 |
109.513 |
|
P1 |
C4 |
H10 |
113.487 |
|
H2 |
P1 |
C3 |
96.815 |
|
H2 |
P1 |
C4 |
96.815 |
|
H5 |
C3 |
H7 |
107.227 |
|
H5 |
C3 |
H9 |
108.533 |
|
H6 |
C4 |
H8 |
107.227 |
|
H6 |
C4 |
H10 |
108.533 |
|
H7 |
C3 |
H9 |
108.701 |
|
H8 |
C4 |
H10 |
108.701 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.