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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
B3LYP/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0380 |
-0.6687 |
0.0000 |
|
-0.0351 |
-0.6677 |
-0.0380 |
| H2 |
1.3650 |
-0.9353 |
0.0000 |
|
-0.0491 |
-0.9340 |
1.3650 |
| C3 |
-0.0380 |
0.5317 |
1.4374 |
|
1.4633 |
0.4554 |
-0.0380 |
| C4 |
-0.0380 |
0.5317 |
-1.4374 |
|
-1.4075 |
0.6064 |
-0.0380 |
| H5 |
-1.0298 |
0.9782 |
1.5264 |
|
1.5757 |
0.8967 |
-1.0298 |
| H6 |
-1.0298 |
0.9782 |
-1.5264 |
|
-1.4729 |
1.0570 |
-1.0298 |
| H7 |
0.1618 |
-0.0148 |
2.3603 |
|
2.3563 |
-0.1387 |
0.1618 |
| H8 |
0.1618 |
-0.0148 |
-2.3603 |
|
-2.3578 |
0.1092 |
0.1618 |
| H9 |
0.6990 |
1.3292 |
1.3314 |
|
1.3994 |
1.2575 |
0.6990 |
| H10 |
0.6990 |
1.3292 |
-1.3314 |
|
-1.2598 |
1.3973 |
0.6990 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4281 |
1.8726 |
1.8726 |
2.4547 |
2.4547 |
2.4573 |
2.4573 |
2.5115 |
2.5115 |
| H2 |
1.4281 |
| 2.4872 |
2.4872 |
3.4244 |
3.4244 |
2.8046 |
2.8046 |
2.7100 |
2.7100 |
| C3 |
1.8726 |
2.4872 |
| 2.8747 |
1.0913 |
3.1570 |
1.0910 |
3.8420 |
1.0911 |
2.9741 |
| C4 |
1.8726 |
2.4872 |
2.8747 |
| 3.1570 |
1.0913 |
3.8420 |
1.0910 |
2.9741 |
1.0911 |
| H5 |
2.4547 |
3.4244 |
1.0913 |
3.1570 |
| 3.0528 |
1.7610 |
4.1847 |
1.7748 |
3.3584 |
| H6 |
2.4547 |
3.4244 |
3.1570 |
1.0913 |
3.0528 |
| 4.1847 |
1.7610 |
3.3584 |
1.7748 |
| H7 |
2.4573 |
2.8046 |
1.0910 |
3.8420 |
1.7610 |
4.1847 |
| 4.7206 |
1.7758 |
3.9653 |
| H8 |
2.4573 |
2.8046 |
3.8420 |
1.0910 |
4.1847 |
1.7610 |
4.7206 |
| 3.9653 |
1.7758 |
| H9 |
2.5115 |
2.7100 |
1.0911 |
2.9741 |
1.7748 |
3.3584 |
1.7758 |
3.9653 |
| 2.6629 |
| H10 |
2.5115 |
2.7100 |
2.9741 |
1.0911 |
3.3584 |
1.7748 |
3.9653 |
1.7758 |
2.6629 |
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Maximum atom distance is 4.7206Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
100.271 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
108.958 |
|
P1 |
C3 |
H7 |
109.163 |
|
P1 |
C3 |
H9 |
113.205 |
|
P1 |
C4 |
H6 |
108.958 |
|
P1 |
C4 |
H8 |
109.163 |
|
P1 |
C4 |
H10 |
113.205 |
|
H2 |
P1 |
C3 |
96.872 |
|
H2 |
P1 |
C4 |
96.872 |
|
H5 |
C3 |
H7 |
107.599 |
|
H5 |
C3 |
H9 |
108.826 |
|
H6 |
C4 |
H8 |
107.599 |
|
H6 |
C4 |
H10 |
108.826 |
|
H7 |
C3 |
H9 |
108.940 |
|
H8 |
C4 |
H10 |
108.940 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.