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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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Geometry for CH3PHCH3 (dimethylphosphine)
1A' CS
1910171554
InChI=1S/C2H7P/c1-3-2/h3H,1-2H3 INChIKey=YOTZYFSGUCFUKA-UHFFFAOYSA-N
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0382 |
-0.6740 |
0.0000 |
|
-0.0349 |
-0.6731 |
-0.0382 |
| H2 |
1.3889 |
-0.9244 |
0.0000 |
|
-0.0479 |
-0.9231 |
1.3889 |
| C3 |
-0.0382 |
0.5341 |
1.4354 |
|
1.4611 |
0.4590 |
-0.0382 |
| C4 |
-0.0382 |
0.5341 |
-1.4354 |
|
-1.4057 |
0.6078 |
-0.0382 |
| H5 |
-1.0494 |
0.9808 |
1.5240 |
|
1.5728 |
0.9005 |
-1.0494 |
| H6 |
-1.0494 |
0.9808 |
-1.5240 |
|
-1.4711 |
1.0585 |
-1.0494 |
| H7 |
0.1667 |
-0.0180 |
2.3743 |
|
2.3702 |
-0.1411 |
0.1667 |
| H8 |
0.1667 |
-0.0180 |
-2.3743 |
|
-2.3721 |
0.1051 |
0.1667 |
| H9 |
0.7047 |
1.3500 |
1.3251 |
|
1.3933 |
1.2794 |
0.7047 |
| H10 |
0.7047 |
1.3500 |
-1.3251 |
|
-1.2534 |
1.4168 |
0.7047 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4489 |
1.8761 |
1.8761 |
2.4664 |
2.4664 |
2.4718 |
2.4718 |
2.5307 |
2.5307 |
| H2 |
1.4489 |
| 2.4948 |
2.4948 |
3.4493 |
3.4493 |
2.8200 |
2.8200 |
2.7197 |
2.7197 |
| C3 |
1.8761 |
2.4948 |
| 2.8707 |
1.1090 |
3.1591 |
1.1084 |
3.8549 |
1.1089 |
2.9729 |
| C4 |
1.8761 |
2.4948 |
2.8707 |
| 3.1591 |
1.1090 |
3.8549 |
1.1084 |
2.9729 |
1.1089 |
| H5 |
2.4664 |
3.4493 |
1.1090 |
3.1591 |
| 3.0479 |
1.7888 |
4.2040 |
1.8035 |
3.3661 |
| H6 |
2.4664 |
3.4493 |
3.1591 |
1.1090 |
3.0479 |
| 4.2040 |
1.7888 |
3.3661 |
1.8035 |
| H7 |
2.4718 |
2.8200 |
1.1084 |
3.8549 |
1.7888 |
4.2040 |
| 4.7487 |
1.8060 |
3.9808 |
| H8 |
2.4718 |
2.8200 |
3.8549 |
1.1084 |
4.2040 |
1.7888 |
4.7487 |
| 3.9808 |
1.8060 |
| H9 |
2.5307 |
2.7197 |
1.1089 |
2.9729 |
1.8035 |
3.3661 |
1.8060 |
3.9808 |
| 2.6503 |
| H10 |
2.5307 |
2.7197 |
2.9729 |
1.1089 |
3.3661 |
1.8035 |
3.9808 |
1.8060 |
2.6503 |
|
Maximum atom distance is 4.7487Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
99.828 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
108.694 |
|
P1 |
C3 |
H7 |
109.111 |
|
P1 |
C3 |
H9 |
113.436 |
|
P1 |
C4 |
H6 |
108.694 |
|
P1 |
C4 |
H8 |
109.111 |
|
P1 |
C4 |
H10 |
113.436 |
|
H2 |
P1 |
C3 |
96.388 |
|
H2 |
P1 |
C4 |
96.388 |
|
H5 |
C3 |
H7 |
107.551 |
|
H5 |
C3 |
H9 |
108.810 |
|
H6 |
C4 |
H8 |
107.551 |
|
H6 |
C4 |
H10 |
108.810 |
|
H7 |
C3 |
H9 |
109.075 |
|
H8 |
C4 |
H10 |
109.075 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.