|
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
MP2=FULL/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0382 |
-0.6699 |
0.0000 |
|
-0.0351 |
-0.6690 |
-0.0382 |
| H2 |
1.3509 |
-0.9338 |
0.0000 |
|
-0.0489 |
-0.9325 |
1.3509 |
| C3 |
-0.0382 |
0.5306 |
1.4210 |
|
1.4469 |
0.4555 |
-0.0382 |
| C4 |
-0.0382 |
0.5306 |
-1.4210 |
|
-1.3913 |
0.6043 |
-0.0382 |
| H5 |
-1.0313 |
0.9864 |
1.5042 |
|
1.5538 |
0.9063 |
-1.0313 |
| H6 |
-1.0313 |
0.9864 |
-1.5042 |
|
-1.4505 |
1.0638 |
-1.0313 |
| H7 |
0.1668 |
-0.0052 |
2.3545 |
|
2.3510 |
-0.1285 |
0.1668 |
| H8 |
0.1668 |
-0.0052 |
-2.3545 |
|
-2.3516 |
0.1181 |
0.1668 |
| H9 |
0.7048 |
1.3262 |
1.2976 |
|
1.3653 |
1.2564 |
0.7048 |
| H10 |
0.7048 |
1.3262 |
-1.2976 |
|
-1.2264 |
1.3923 |
0.7048 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4140 |
1.8603 |
1.8603 |
2.4479 |
2.4479 |
2.4551 |
2.4551 |
2.4940 |
2.4940 |
| H2 |
1.4140 |
| 2.4685 |
2.4685 |
3.4095 |
3.4095 |
2.7943 |
2.7943 |
2.6849 |
2.6849 |
| C3 |
1.8603 |
2.4685 |
| 2.8421 |
1.0958 |
3.1227 |
1.0957 |
3.8189 |
1.0956 |
2.9285 |
| C4 |
1.8603 |
2.4685 |
2.8421 |
| 3.1227 |
1.0958 |
3.8189 |
1.0957 |
2.9285 |
1.0956 |
| H5 |
2.4479 |
3.4095 |
1.0958 |
3.1227 |
| 3.0085 |
1.7725 |
4.1604 |
1.7811 |
3.3136 |
| H6 |
2.4479 |
3.4095 |
3.1227 |
1.0958 |
3.0085 |
| 4.1604 |
1.7725 |
3.3136 |
1.7811 |
| H7 |
2.4551 |
2.7943 |
1.0957 |
3.8189 |
1.7725 |
4.1604 |
| 4.7091 |
1.7830 |
3.9243 |
| H8 |
2.4551 |
2.7943 |
3.8189 |
1.0957 |
4.1604 |
1.7725 |
4.7091 |
| 3.9243 |
1.7830 |
| H9 |
2.4940 |
2.6849 |
1.0956 |
2.9285 |
1.7811 |
3.3136 |
1.7830 |
3.9243 |
| 2.5952 |
| H10 |
2.4940 |
2.6849 |
2.9285 |
1.0956 |
3.3136 |
1.7811 |
3.9243 |
1.7830 |
2.5952 |
|
Maximum atom distance is 4.7091Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
99.615 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
109.052 |
|
P1 |
C3 |
H7 |
109.585 |
|
P1 |
C3 |
H9 |
112.493 |
|
P1 |
C4 |
H6 |
109.052 |
|
P1 |
C4 |
H8 |
109.585 |
|
P1 |
C4 |
H10 |
112.493 |
|
H2 |
P1 |
C3 |
96.918 |
|
H2 |
P1 |
C4 |
96.918 |
|
H5 |
C3 |
H7 |
107.955 |
|
H5 |
C3 |
H9 |
108.733 |
|
H6 |
C4 |
H8 |
107.955 |
|
H6 |
C4 |
H10 |
108.733 |
|
H7 |
C3 |
H9 |
108.917 |
|
H8 |
C4 |
H10 |
108.917 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.