|
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
B1B95/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0377 |
-0.6614 |
0.0000 |
|
0.0000 |
-0.6582 |
-0.0752 |
| H2 |
1.3567 |
-0.9255 |
0.0000 |
|
0.0000 |
-1.0009 |
1.3021 |
| C3 |
-0.0377 |
0.5250 |
1.4149 |
|
1.4149 |
0.5263 |
-0.0079 |
| C4 |
-0.0377 |
0.5250 |
-1.4149 |
|
-1.4149 |
0.5263 |
-0.0079 |
| H5 |
-1.0255 |
0.9736 |
1.4979 |
|
1.4979 |
1.0301 |
-0.9687 |
| H6 |
-1.0255 |
0.9736 |
-1.4979 |
|
-1.4979 |
1.0301 |
-0.9687 |
| H7 |
0.1568 |
-0.0165 |
2.3378 |
|
2.3378 |
-0.0253 |
0.1556 |
| H8 |
0.1568 |
-0.0165 |
-2.3378 |
|
-2.3378 |
-0.0253 |
0.1556 |
| H9 |
0.6999 |
1.3166 |
1.3052 |
|
1.3052 |
1.2748 |
0.7733 |
| H10 |
0.6999 |
1.3166 |
-1.3052 |
|
-1.3052 |
1.2748 |
0.7733 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4193 |
1.8465 |
1.8465 |
2.4275 |
2.4275 |
2.4329 |
2.4329 |
2.4820 |
2.4820 |
| H2 |
1.4193 |
| 2.4598 |
2.4598 |
3.3949 |
3.3949 |
2.7806 |
2.7806 |
2.6762 |
2.6762 |
| C3 |
1.8465 |
2.4598 |
| 2.8298 |
1.0880 |
3.1082 |
1.0875 |
3.7965 |
1.0876 |
2.9274 |
| C4 |
1.8465 |
2.4598 |
2.8298 |
| 3.1082 |
1.0880 |
3.7965 |
1.0875 |
2.9274 |
1.0876 |
| H5 |
2.4275 |
3.3949 |
1.0880 |
3.1082 |
| 2.9957 |
1.7560 |
4.1340 |
1.7696 |
3.3093 |
| H6 |
2.4275 |
3.3949 |
3.1082 |
1.0880 |
2.9957 |
| 4.1340 |
1.7560 |
3.3093 |
1.7696 |
| H7 |
2.4329 |
2.7806 |
1.0875 |
3.7965 |
1.7560 |
4.1340 |
| 4.6756 |
1.7715 |
3.9170 |
| H8 |
2.4329 |
2.7806 |
3.7965 |
1.0875 |
4.1340 |
1.7560 |
4.6756 |
| 3.9170 |
1.7715 |
| H9 |
2.4820 |
2.6762 |
1.0876 |
2.9274 |
1.7696 |
3.3093 |
1.7715 |
3.9170 |
| 2.6104 |
| H10 |
2.4820 |
2.6762 |
2.9274 |
1.0876 |
3.3093 |
1.7696 |
3.9170 |
1.7715 |
2.6104 |
|
Maximum atom distance is 4.6756Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
100.041 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
108.865 |
|
P1 |
C3 |
H7 |
109.290 |
|
P1 |
C3 |
H9 |
112.977 |
|
P1 |
C4 |
H6 |
108.865 |
|
P1 |
C4 |
H8 |
109.290 |
|
P1 |
C4 |
H10 |
112.977 |
|
H2 |
P1 |
C3 |
96.867 |
|
H2 |
P1 |
C4 |
96.867 |
|
H5 |
C3 |
H7 |
107.638 |
|
H5 |
C3 |
H9 |
108.861 |
|
H6 |
C4 |
H8 |
107.638 |
|
H6 |
C4 |
H10 |
108.861 |
|
H7 |
C3 |
H9 |
109.070 |
|
H8 |
C4 |
H10 |
109.070 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.