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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
M06-2X/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0378 |
-0.6717 |
0.0000 |
|
0.0000 |
-0.6686 |
-0.0749 |
| H2 |
1.3570 |
-0.9335 |
0.0000 |
|
0.0000 |
-1.0071 |
1.3033 |
| C3 |
-0.0378 |
0.5323 |
1.4181 |
|
1.4181 |
0.5336 |
-0.0083 |
| C4 |
-0.0378 |
0.5323 |
-1.4181 |
|
-1.4181 |
0.5336 |
-0.0083 |
| H5 |
-1.0282 |
0.9890 |
1.4950 |
|
1.4950 |
1.0444 |
-0.9719 |
| H6 |
-1.0282 |
0.9890 |
-1.4950 |
|
-1.4950 |
1.0444 |
-0.9719 |
| H7 |
0.1531 |
-0.0023 |
2.3519 |
|
2.3519 |
-0.0108 |
0.1527 |
| H8 |
0.1531 |
-0.0023 |
-2.3519 |
|
-2.3519 |
-0.0108 |
0.1527 |
| H9 |
0.7069 |
1.3244 |
1.3029 |
|
1.3029 |
1.2832 |
0.7791 |
| H10 |
0.7069 |
1.3244 |
-1.3029 |
|
-1.3029 |
1.2832 |
0.7791 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4191 |
1.8603 |
1.8603 |
2.4442 |
2.4442 |
2.4528 |
2.4528 |
2.4973 |
2.4973 |
| H2 |
1.4191 |
| 2.4708 |
2.4708 |
3.4088 |
3.4088 |
2.8014 |
2.8014 |
2.6866 |
2.6866 |
| C3 |
1.8603 |
2.4708 |
| 2.8361 |
1.0934 |
3.1105 |
1.0928 |
3.8125 |
1.0933 |
2.9301 |
| C4 |
1.8603 |
2.4708 |
2.8361 |
| 3.1105 |
1.0934 |
3.8125 |
1.0928 |
2.9301 |
1.0933 |
| H5 |
2.4442 |
3.4088 |
1.0934 |
3.1105 |
| 2.9900 |
1.7642 |
4.1445 |
1.7777 |
3.3093 |
| H6 |
2.4442 |
3.4088 |
3.1105 |
1.0934 |
2.9900 |
| 4.1445 |
1.7642 |
3.3093 |
1.7777 |
| H7 |
2.4528 |
2.8014 |
1.0928 |
3.8125 |
1.7642 |
4.1445 |
| 4.7038 |
1.7797 |
3.9274 |
| H8 |
2.4528 |
2.8014 |
3.8125 |
1.0928 |
4.1445 |
1.7642 |
4.7038 |
| 3.9274 |
1.7797 |
| H9 |
2.4973 |
2.6866 |
1.0933 |
2.9301 |
1.7777 |
3.3093 |
1.7797 |
3.9274 |
| 2.6057 |
| H10 |
2.4973 |
2.6866 |
2.9301 |
1.0933 |
3.3093 |
1.7777 |
3.9274 |
1.7797 |
2.6057 |
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Maximum atom distance is 4.7038Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
99.333 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
108.906 |
|
P1 |
C3 |
H7 |
109.558 |
|
P1 |
C3 |
H9 |
112.868 |
|
P1 |
C4 |
H6 |
108.906 |
|
P1 |
C4 |
H8 |
109.558 |
|
P1 |
C4 |
H10 |
112.868 |
|
H2 |
P1 |
C3 |
96.855 |
|
H2 |
P1 |
C4 |
96.855 |
|
H5 |
C3 |
H7 |
107.604 |
|
H5 |
C3 |
H9 |
108.774 |
|
H6 |
C4 |
H8 |
107.604 |
|
H6 |
C4 |
H10 |
108.774 |
|
H7 |
C3 |
H9 |
108.993 |
|
H8 |
C4 |
H10 |
108.993 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.