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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
MP2=FULL/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0375 |
-0.6651 |
0.0000 |
|
0.0000 |
-0.6619 |
-0.0750 |
| H2 |
1.3432 |
-0.9457 |
0.0000 |
|
0.0000 |
-1.0201 |
1.2876 |
| C3 |
-0.0375 |
0.5279 |
1.4156 |
|
1.4156 |
0.5292 |
-0.0076 |
| C4 |
-0.0375 |
0.5279 |
-1.4156 |
|
-1.4156 |
0.5292 |
-0.0076 |
| H5 |
-1.0230 |
0.9810 |
1.4977 |
|
1.4977 |
1.0372 |
-0.9659 |
| H6 |
-1.0230 |
0.9810 |
-1.4977 |
|
-1.4977 |
1.0372 |
-0.9659 |
| H7 |
0.1571 |
-0.0064 |
2.3427 |
|
2.3427 |
-0.0153 |
0.1565 |
| H8 |
0.1571 |
-0.0064 |
-2.3427 |
|
-2.3427 |
-0.0153 |
0.1565 |
| H9 |
0.7007 |
1.3191 |
1.3062 |
|
1.3062 |
1.2774 |
0.7741 |
| H10 |
0.7007 |
1.3191 |
-1.3062 |
|
-1.3062 |
1.2774 |
0.7741 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4089 |
1.8512 |
1.8512 |
2.4339 |
2.4339 |
2.4413 |
2.4413 |
2.4876 |
2.4876 |
| H2 |
1.4089 |
| 2.4661 |
2.4661 |
3.3991 |
3.3991 |
2.7888 |
2.7888 |
2.6923 |
2.6923 |
| C3 |
1.8512 |
2.4661 |
| 2.8312 |
1.0877 |
3.1086 |
1.0875 |
3.8010 |
1.0876 |
2.9290 |
| C4 |
1.8512 |
2.4661 |
2.8312 |
| 3.1086 |
1.0877 |
3.8010 |
1.0875 |
2.9290 |
1.0876 |
| H5 |
2.4339 |
3.3991 |
1.0877 |
3.1086 |
| 2.9953 |
1.7554 |
4.1371 |
1.7669 |
3.3086 |
| H6 |
2.4339 |
3.3991 |
3.1086 |
1.0877 |
2.9953 |
| 4.1371 |
1.7554 |
3.3086 |
1.7669 |
| H7 |
2.4413 |
2.7888 |
1.0875 |
3.8010 |
1.7554 |
4.1371 |
| 4.6853 |
1.7683 |
3.9200 |
| H8 |
2.4413 |
2.7888 |
3.8010 |
1.0875 |
4.1371 |
1.7554 |
4.6853 |
| 3.9200 |
1.7683 |
| H9 |
2.4876 |
2.6923 |
1.0876 |
2.9290 |
1.7669 |
3.3086 |
1.7683 |
3.9200 |
| 2.6124 |
| H10 |
2.4876 |
2.6923 |
2.9290 |
1.0876 |
3.3086 |
1.7669 |
3.9200 |
1.7683 |
2.6124 |
|
Maximum atom distance is 4.6853Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
99.756 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
109.034 |
|
P1 |
C3 |
H7 |
109.587 |
|
P1 |
C3 |
H9 |
113.072 |
|
P1 |
C4 |
H6 |
109.034 |
|
P1 |
C4 |
H8 |
109.587 |
|
P1 |
C4 |
H10 |
113.072 |
|
H2 |
P1 |
C3 |
97.374 |
|
H2 |
P1 |
C4 |
97.374 |
|
H5 |
C3 |
H7 |
107.603 |
|
H5 |
C3 |
H9 |
108.629 |
|
H6 |
C4 |
H8 |
107.603 |
|
H6 |
C4 |
H10 |
108.629 |
|
H7 |
C3 |
H9 |
108.766 |
|
H8 |
C4 |
H10 |
108.766 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.