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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
CISD/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0393 |
-0.6874 |
0.0000 |
|
-0.0356 |
-0.6864 |
-0.0393 |
| H2 |
1.3805 |
-0.9924 |
0.0000 |
|
-0.0515 |
-0.9911 |
1.3805 |
| C3 |
-0.0393 |
0.5499 |
1.4663 |
|
1.4929 |
0.4731 |
-0.0393 |
| C4 |
-0.0393 |
0.5499 |
-1.4663 |
|
-1.4358 |
0.6252 |
-0.0393 |
| H5 |
-1.0331 |
1.0027 |
1.5428 |
|
1.5927 |
0.9213 |
-1.0331 |
| H6 |
-1.0331 |
1.0027 |
-1.5428 |
|
-1.4887 |
1.0814 |
-1.0331 |
| H7 |
0.1668 |
0.0080 |
2.3947 |
|
2.3919 |
-0.1162 |
0.1668 |
| H8 |
0.1668 |
0.0080 |
-2.3947 |
|
-2.3910 |
0.1322 |
0.1668 |
| H9 |
0.7069 |
1.3412 |
1.3381 |
|
1.4059 |
1.2700 |
0.7069 |
| H10 |
0.7069 |
1.3412 |
-1.3381 |
|
-1.2667 |
1.4088 |
0.7069 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4522 |
1.9186 |
1.9186 |
2.4948 |
2.4948 |
2.5021 |
2.5021 |
2.5421 |
2.5421 |
| H2 |
1.4522 |
| 2.5583 |
2.5583 |
3.4909 |
3.4909 |
2.8650 |
2.8650 |
2.7731 |
2.7731 |
| C3 |
1.9186 |
2.5583 |
| 2.9327 |
1.0947 |
3.2012 |
1.0945 |
3.9043 |
1.0952 |
3.0080 |
| C4 |
1.9186 |
2.5583 |
2.9327 |
| 3.2012 |
1.0947 |
3.9043 |
1.0945 |
3.0080 |
1.0952 |
| H5 |
2.4948 |
3.4909 |
1.0947 |
3.2012 |
| 3.0856 |
1.7762 |
4.2347 |
1.7844 |
3.3826 |
| H6 |
2.4948 |
3.4909 |
3.2012 |
1.0947 |
3.0856 |
| 4.2347 |
1.7762 |
3.3826 |
1.7844 |
| H7 |
2.5021 |
2.8650 |
1.0945 |
3.9043 |
1.7762 |
4.2347 |
| 4.7893 |
1.7848 |
4.0004 |
| H8 |
2.5021 |
2.8650 |
3.9043 |
1.0945 |
4.2347 |
1.7762 |
4.7893 |
| 4.0004 |
1.7848 |
| H9 |
2.5421 |
2.7731 |
1.0952 |
3.0080 |
1.7844 |
3.3826 |
1.7848 |
4.0004 |
| 2.6762 |
| H10 |
2.5421 |
2.7731 |
3.0080 |
1.0952 |
3.3826 |
1.7844 |
4.0004 |
1.7848 |
2.6762 |
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Maximum atom distance is 4.7893Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
99.686 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
108.670 |
|
P1 |
C3 |
H7 |
109.204 |
|
P1 |
C3 |
H9 |
112.115 |
|
P1 |
C4 |
H6 |
108.670 |
|
P1 |
C4 |
H8 |
109.204 |
|
P1 |
C4 |
H10 |
112.115 |
|
H2 |
P1 |
C3 |
97.785 |
|
H2 |
P1 |
C4 |
97.785 |
|
H5 |
C3 |
H7 |
108.449 |
|
H5 |
C3 |
H9 |
109.138 |
|
H6 |
C4 |
H8 |
108.449 |
|
H6 |
C4 |
H10 |
109.138 |
|
H7 |
C3 |
H9 |
109.194 |
|
H8 |
C4 |
H10 |
109.194 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.