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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
HF/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0388 |
-0.6727 |
0.0000 |
|
-0.0364 |
-0.6717 |
-0.0388 |
| H2 |
1.3659 |
-0.9906 |
0.0000 |
|
-0.0535 |
-0.9891 |
1.3659 |
| C3 |
-0.0388 |
0.5394 |
1.4676 |
|
1.4946 |
0.4593 |
-0.0388 |
| C4 |
-0.0388 |
0.5394 |
-1.4676 |
|
-1.4363 |
0.6179 |
-0.0388 |
| H5 |
-1.0245 |
0.9933 |
1.5489 |
|
1.6004 |
0.9082 |
-1.0245 |
| H6 |
-1.0245 |
0.9933 |
-1.5489 |
|
-1.4930 |
1.0756 |
-1.0245 |
| H7 |
0.1576 |
-0.0139 |
2.3838 |
|
2.3796 |
-0.1427 |
0.1576 |
| H8 |
0.1576 |
-0.0139 |
-2.3838 |
|
-2.3811 |
0.1150 |
0.1576 |
| H9 |
0.7077 |
1.3246 |
1.3579 |
|
1.4275 |
1.2493 |
0.7077 |
| H10 |
0.7077 |
1.3246 |
-1.3579 |
|
-1.2844 |
1.3961 |
0.7077 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4402 |
1.9034 |
1.9034 |
2.4792 |
2.4792 |
2.4810 |
2.4810 |
2.5279 |
2.5279 |
| H2 |
1.4402 |
| 2.5432 |
2.5432 |
3.4712 |
3.4712 |
2.8455 |
2.8455 |
2.7636 |
2.7636 |
| C3 |
1.9034 |
2.5432 |
| 2.9352 |
1.0883 |
3.2058 |
1.0882 |
3.8959 |
1.0890 |
3.0261 |
| C4 |
1.9034 |
2.5432 |
2.9352 |
| 3.2058 |
1.0883 |
3.8959 |
1.0882 |
3.0261 |
1.0890 |
| H5 |
2.4792 |
3.4712 |
1.0883 |
3.2058 |
| 3.0979 |
1.7632 |
4.2283 |
1.7739 |
3.4000 |
| H6 |
2.4792 |
3.4712 |
3.2058 |
1.0883 |
3.0979 |
| 4.2283 |
1.7632 |
3.4000 |
1.7739 |
| H7 |
2.4810 |
2.8455 |
1.0882 |
3.8959 |
1.7632 |
4.2283 |
| 4.7676 |
1.7738 |
4.0118 |
| H8 |
2.4810 |
2.8455 |
3.8959 |
1.0882 |
4.2283 |
1.7632 |
4.7676 |
| 4.0118 |
1.7738 |
| H9 |
2.5279 |
2.7636 |
1.0890 |
3.0261 |
1.7739 |
3.4000 |
1.7738 |
4.0118 |
| 2.7159 |
| H10 |
2.5279 |
2.7636 |
3.0261 |
1.0890 |
3.4000 |
1.7739 |
4.0118 |
1.7738 |
2.7159 |
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Maximum atom distance is 4.7676Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
100.895 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
108.861 |
|
P1 |
C3 |
H7 |
108.994 |
|
P1 |
C3 |
H9 |
112.429 |
|
P1 |
C4 |
H6 |
108.861 |
|
P1 |
C4 |
H8 |
108.994 |
|
P1 |
C4 |
H10 |
112.429 |
|
H2 |
P1 |
C3 |
98.080 |
|
H2 |
P1 |
C4 |
98.080 |
|
H5 |
C3 |
H7 |
108.216 |
|
H5 |
C3 |
H9 |
109.123 |
|
H6 |
C4 |
H8 |
108.216 |
|
H6 |
C4 |
H10 |
109.123 |
|
H7 |
C3 |
H9 |
109.128 |
|
H8 |
C4 |
H10 |
109.128 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.