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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
B3LYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0397 |
-0.6980 |
0.0000 |
|
0.0000 |
-0.6950 |
-0.0758 |
| H2 |
1.3929 |
-0.9188 |
0.0000 |
|
0.0000 |
-0.9895 |
1.3435 |
| C3 |
-0.0397 |
0.5557 |
1.4567 |
|
1.4567 |
0.5570 |
-0.0110 |
| C4 |
-0.0397 |
0.5557 |
-1.4567 |
|
-1.4567 |
0.5570 |
-0.0110 |
| H5 |
-1.0403 |
0.9881 |
1.5408 |
|
1.5408 |
1.0405 |
-0.9878 |
| H6 |
-1.0403 |
0.9881 |
-1.5408 |
|
-1.5408 |
1.0405 |
-0.9878 |
| H7 |
0.1883 |
0.0184 |
2.3811 |
|
2.3811 |
0.0087 |
0.1890 |
| H8 |
0.1883 |
0.0184 |
-2.3811 |
|
-2.3811 |
0.0087 |
0.1890 |
| H9 |
0.6921 |
1.3535 |
1.3038 |
|
1.3038 |
1.3159 |
0.7611 |
| H10 |
0.6921 |
1.3535 |
-1.3038 |
|
-1.3038 |
1.3159 |
0.7611 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4495 |
1.9219 |
1.9219 |
2.4936 |
2.4936 |
2.4970 |
2.4970 |
2.5385 |
2.5385 |
| H2 |
1.4495 |
| 2.5196 |
2.5196 |
3.4540 |
3.4540 |
2.8283 |
2.8283 |
2.7118 |
2.7118 |
| C3 |
1.9219 |
2.5196 |
| 2.9135 |
1.0932 |
3.1895 |
1.0932 |
3.8820 |
1.0934 |
2.9652 |
| C4 |
1.9219 |
2.5196 |
2.9135 |
| 3.1895 |
1.0932 |
3.8820 |
1.0932 |
2.9652 |
1.0934 |
| H5 |
2.4936 |
3.4540 |
1.0932 |
3.1895 |
| 3.0815 |
1.7765 |
4.2226 |
1.7863 |
3.3505 |
| H6 |
2.4936 |
3.4540 |
3.1895 |
1.0932 |
3.0815 |
| 4.2226 |
1.7765 |
3.3505 |
1.7863 |
| H7 |
2.4970 |
2.8283 |
1.0932 |
3.8820 |
1.7765 |
4.2226 |
| 4.7622 |
1.7880 |
3.9515 |
| H8 |
2.4970 |
2.8283 |
3.8820 |
1.0932 |
4.2226 |
1.7765 |
4.7622 |
| 3.9515 |
1.7880 |
| H9 |
2.5385 |
2.7118 |
1.0934 |
2.9652 |
1.7863 |
3.3505 |
1.7880 |
3.9515 |
| 2.6075 |
| H10 |
2.5385 |
2.7118 |
2.9652 |
1.0934 |
3.3505 |
1.7863 |
3.9515 |
1.7880 |
2.6075 |
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Maximum atom distance is 4.7622Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
98.567 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
108.437 |
|
P1 |
C3 |
H7 |
108.680 |
|
P1 |
C3 |
H9 |
111.710 |
|
P1 |
C4 |
H6 |
108.437 |
|
P1 |
C4 |
H8 |
108.680 |
|
P1 |
C4 |
H10 |
111.710 |
|
H2 |
P1 |
C3 |
95.702 |
|
H2 |
P1 |
C4 |
95.702 |
|
H5 |
C3 |
H7 |
108.680 |
|
H5 |
C3 |
H9 |
109.562 |
|
H6 |
C4 |
H8 |
108.680 |
|
H6 |
C4 |
H10 |
109.562 |
|
H7 |
C3 |
H9 |
109.710 |
|
H8 |
C4 |
H10 |
109.710 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.