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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
MP2/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0376 |
-0.6661 |
0.0000 |
|
0.0000 |
-0.6629 |
-0.0751 |
| H2 |
1.3440 |
-0.9476 |
0.0000 |
|
0.0000 |
-1.0220 |
1.2883 |
| C3 |
-0.0376 |
0.5287 |
1.4178 |
|
1.4178 |
0.5299 |
-0.0076 |
| C4 |
-0.0376 |
0.5287 |
-1.4178 |
|
-1.4178 |
0.5299 |
-0.0076 |
| H5 |
-1.0237 |
0.9830 |
1.4999 |
|
1.4999 |
1.0392 |
-0.9665 |
| H6 |
-1.0237 |
0.9830 |
-1.4999 |
|
-1.4999 |
1.0392 |
-0.9665 |
| H7 |
0.1569 |
-0.0060 |
2.3461 |
|
2.3461 |
-0.0148 |
0.1563 |
| H8 |
0.1569 |
-0.0060 |
-2.3461 |
|
-2.3461 |
-0.0148 |
0.1563 |
| H9 |
0.7018 |
1.3204 |
1.3084 |
|
1.3084 |
1.2786 |
0.7752 |
| H10 |
0.7018 |
1.3204 |
-1.3084 |
|
-1.3084 |
1.2786 |
0.7752 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4100 |
1.8541 |
1.8541 |
2.4376 |
2.4376 |
2.4449 |
2.4449 |
2.4909 |
2.4909 |
| H2 |
1.4100 |
| 2.4695 |
2.4695 |
3.4034 |
3.4034 |
2.7928 |
2.7928 |
2.6959 |
2.6959 |
| C3 |
1.8541 |
2.4695 |
| 2.8357 |
1.0889 |
3.1132 |
1.0887 |
3.8066 |
1.0888 |
2.9335 |
| C4 |
1.8541 |
2.4695 |
2.8357 |
| 3.1132 |
1.0889 |
3.8066 |
1.0887 |
2.9335 |
1.0888 |
| H5 |
2.4376 |
3.4034 |
1.0889 |
3.1132 |
| 2.9999 |
1.7572 |
4.1429 |
1.7685 |
3.3132 |
| H6 |
2.4376 |
3.4034 |
3.1132 |
1.0889 |
2.9999 |
| 4.1429 |
1.7572 |
3.3132 |
1.7685 |
| H7 |
2.4449 |
2.7928 |
1.0887 |
3.8066 |
1.7572 |
4.1429 |
| 4.6921 |
1.7700 |
3.9257 |
| H8 |
2.4449 |
2.7928 |
3.8066 |
1.0887 |
4.1429 |
1.7572 |
4.6921 |
| 3.9257 |
1.7700 |
| H9 |
2.4909 |
2.6959 |
1.0888 |
2.9335 |
1.7685 |
3.3132 |
1.7700 |
3.9257 |
| 2.6168 |
| H10 |
2.4909 |
2.6959 |
2.9335 |
1.0888 |
3.3132 |
1.7685 |
3.9257 |
1.7700 |
2.6168 |
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Maximum atom distance is 4.6921Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
99.762 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
109.058 |
|
P1 |
C3 |
H7 |
109.608 |
|
P1 |
C3 |
H9 |
113.061 |
|
P1 |
C4 |
H6 |
109.058 |
|
P1 |
C4 |
H8 |
109.608 |
|
P1 |
C4 |
H10 |
113.061 |
|
H2 |
P1 |
C3 |
97.392 |
|
H2 |
P1 |
C4 |
97.392 |
|
H5 |
C3 |
H7 |
107.602 |
|
H5 |
C3 |
H9 |
108.610 |
|
H6 |
C4 |
H8 |
107.602 |
|
H6 |
C4 |
H10 |
108.610 |
|
H7 |
C3 |
H9 |
108.754 |
|
H8 |
C4 |
H10 |
108.754 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.