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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3PHCH3 (dimethylphosphine)
1A' CS
1910171554
InChI=1S/C2H7P/c1-3-2/h3H,1-2H3 INChIKey=YOTZYFSGUCFUKA-UHFFFAOYSA-N
wB97X-D/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0396 |
-0.6941 |
0.0000 |
|
0.0000 |
-0.6911 |
-0.0761 |
| H2 |
1.3857 |
-0.9297 |
0.0000 |
|
0.0000 |
-1.0014 |
1.3348 |
| C3 |
-0.0396 |
0.5518 |
1.4413 |
|
1.4413 |
0.5531 |
-0.0104 |
| C4 |
-0.0396 |
0.5518 |
-1.4413 |
|
-1.4413 |
0.5531 |
-0.0104 |
| H5 |
-1.0316 |
1.0055 |
1.5085 |
|
1.5085 |
1.0584 |
-0.9772 |
| H6 |
-1.0316 |
1.0055 |
-1.5085 |
|
-1.5085 |
1.0584 |
-0.9772 |
| H7 |
0.1642 |
0.0194 |
2.3735 |
|
2.3735 |
0.0107 |
0.1649 |
| H8 |
0.1642 |
0.0194 |
-2.3735 |
|
-2.3735 |
0.0107 |
0.1649 |
| H9 |
0.7085 |
1.3353 |
1.2959 |
|
1.2959 |
1.2962 |
0.7779 |
| H10 |
0.7085 |
1.3353 |
-1.2959 |
|
-1.2959 |
1.2962 |
0.7779 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4446 |
1.9052 |
1.9052 |
2.4796 |
2.4796 |
2.4868 |
2.4868 |
2.5214 |
2.5214 |
| H2 |
1.4446 |
| 2.5107 |
2.5107 |
3.4444 |
3.4444 |
2.8332 |
2.8332 |
2.6960 |
2.6960 |
| C3 |
1.9052 |
2.5107 |
| 2.8825 |
1.0929 |
3.1450 |
1.0927 |
3.8572 |
1.0930 |
2.9437 |
| C4 |
1.9052 |
2.5107 |
2.8825 |
| 3.1450 |
1.0929 |
3.8572 |
1.0927 |
2.9437 |
1.0930 |
| H5 |
2.4796 |
3.4444 |
1.0929 |
3.1450 |
| 3.0170 |
1.7749 |
4.1800 |
1.7838 |
3.3168 |
| H6 |
2.4796 |
3.4444 |
3.1450 |
1.0929 |
3.0170 |
| 4.1800 |
1.7749 |
3.3168 |
1.7838 |
| H7 |
2.4868 |
2.8332 |
1.0927 |
3.8572 |
1.7749 |
4.1800 |
| 4.7471 |
1.7859 |
3.9361 |
| H8 |
2.4868 |
2.8332 |
3.8572 |
1.0927 |
4.1800 |
1.7749 |
4.7471 |
| 3.9361 |
1.7859 |
| H9 |
2.5214 |
2.6960 |
1.0930 |
2.9437 |
1.7838 |
3.3168 |
1.7859 |
3.9361 |
| 2.5917 |
| H10 |
2.5214 |
2.6960 |
2.9437 |
1.0930 |
3.3168 |
1.7838 |
3.9361 |
1.7859 |
2.5917 |
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Maximum atom distance is 4.7471Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
98.315 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
108.543 |
|
P1 |
C3 |
H7 |
109.073 |
|
P1 |
C3 |
H9 |
111.602 |
|
P1 |
C4 |
H6 |
108.543 |
|
P1 |
C4 |
H8 |
109.073 |
|
P1 |
C4 |
H10 |
111.602 |
|
H2 |
P1 |
C3 |
96.122 |
|
H2 |
P1 |
C4 |
96.122 |
|
H5 |
C3 |
H7 |
108.601 |
|
H5 |
C3 |
H9 |
109.382 |
|
H6 |
C4 |
H8 |
108.601 |
|
H6 |
C4 |
H10 |
109.382 |
|
H7 |
C3 |
H9 |
109.583 |
|
H8 |
C4 |
H10 |
109.583 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.