|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3PHCH3 (dimethylphosphine)
1A' CS
1910171554
InChI=1S/C2H7P/c1-3-2/h3H,1-2H3 INChIKey=YOTZYFSGUCFUKA-UHFFFAOYSA-N
B2PLYP=FULLultrafine/cc-pVDZ
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| P1 |
-0.0380 |
-0.6715 |
0.0000 |
| H2 |
1.3678 |
-0.9356 |
0.0000 |
| C3 |
-0.0380 |
0.5326 |
1.4276 |
| C4 |
-0.0380 |
0.5326 |
-1.4276 |
| H5 |
-1.0380 |
0.9852 |
1.5099 |
| H6 |
-1.0380 |
0.9852 |
-1.5099 |
| H7 |
0.1602 |
-0.0118 |
2.3630 |
| H8 |
0.1602 |
-0.0118 |
-2.3630 |
| H9 |
0.7065 |
1.3352 |
1.3149 |
| H10 |
0.7065 |
1.3352 |
-1.3149 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4304 |
1.8676 |
1.8676 |
2.4545 |
2.4545 |
2.4613 |
2.4613 |
2.5120 |
2.5120 |
| H2 |
1.4304 |
| 2.4839 |
2.4839 |
3.4289 |
3.4289 |
2.8098 |
2.8098 |
2.7061 |
2.7061 |
| C3 |
1.8676 |
2.4839 |
| 2.8552 |
1.1008 |
3.1359 |
1.1003 |
3.8346 |
1.1005 |
2.9529 |
| C4 |
1.8676 |
2.4839 |
2.8552 |
| 3.1359 |
1.1008 |
3.8346 |
1.1003 |
2.9529 |
1.1005 |
| H5 |
2.4545 |
3.4289 |
1.1008 |
3.1359 |
| 3.0199 |
1.7769 |
4.1748 |
1.7900 |
3.3385 |
| H6 |
2.4545 |
3.4289 |
3.1359 |
1.1008 |
3.0199 |
| 4.1748 |
1.7769 |
3.3385 |
1.7900 |
| H7 |
2.4613 |
2.8098 |
1.1003 |
3.8346 |
1.7769 |
4.1748 |
| 4.7260 |
1.7921 |
3.9547 |
| H8 |
2.4613 |
2.8098 |
3.8346 |
1.1003 |
4.1748 |
1.7769 |
4.7260 |
| 3.9547 |
1.7921 |
| H9 |
2.5120 |
2.7061 |
1.1005 |
2.9529 |
1.7900 |
3.3385 |
1.7921 |
3.9547 |
| 2.6297 |
| H10 |
2.5120 |
2.7061 |
2.9529 |
1.1005 |
3.3385 |
1.7900 |
3.9547 |
1.7921 |
2.6297 |
|
Maximum atom distance is 4.7260Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
99.710 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
108.800 |
|
P1 |
C3 |
H7 |
109.320 |
|
P1 |
C3 |
H9 |
113.074 |
|
P1 |
C4 |
H6 |
108.800 |
|
P1 |
C4 |
H8 |
109.320 |
|
P1 |
C4 |
H10 |
113.074 |
|
H2 |
P1 |
C3 |
96.836 |
|
H2 |
P1 |
C4 |
96.836 |
|
H5 |
C3 |
H7 |
107.667 |
|
H5 |
C3 |
H9 |
108.804 |
|
H6 |
C4 |
H8 |
107.667 |
|
H6 |
C4 |
H10 |
108.804 |
|
H7 |
C3 |
H9 |
109.032 |
|
H8 |
C4 |
H10 |
109.032 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.