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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3PHCH3 (dimethylphosphine)
1A' CS
1910171554
InChI=1S/C2H7P/c1-3-2/h3H,1-2H3 INChIKey=YOTZYFSGUCFUKA-UHFFFAOYSA-N
TPSSh/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0380 |
-0.6690 |
0.0000 |
|
-0.0348 |
-0.6681 |
-0.0380 |
| H2 |
1.3635 |
-0.9306 |
0.0000 |
|
-0.0484 |
-0.9294 |
1.3635 |
| C3 |
-0.0380 |
0.5317 |
1.4334 |
|
1.4591 |
0.4565 |
-0.0380 |
| C4 |
-0.0380 |
0.5317 |
-1.4334 |
|
-1.4039 |
0.6055 |
-0.0380 |
| H5 |
-1.0318 |
0.9767 |
1.5222 |
|
1.5709 |
0.8963 |
-1.0318 |
| H6 |
-1.0318 |
0.9767 |
-1.5222 |
|
-1.4694 |
1.0545 |
-1.0318 |
| H7 |
0.1645 |
-0.0145 |
2.3573 |
|
2.3533 |
-0.1370 |
0.1645 |
| H8 |
0.1645 |
-0.0145 |
-2.3573 |
|
-2.3548 |
0.1080 |
0.1645 |
| H9 |
0.6991 |
1.3302 |
1.3228 |
|
1.3901 |
1.2597 |
0.6991 |
| H10 |
0.6991 |
1.3302 |
-1.3228 |
|
-1.2519 |
1.3972 |
0.6991 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4258 |
1.8699 |
1.8699 |
2.4521 |
2.4521 |
2.4548 |
2.4548 |
2.5080 |
2.5080 |
| H2 |
1.4258 |
| 2.4814 |
2.4814 |
3.4194 |
3.4194 |
2.7988 |
2.7988 |
2.7024 |
2.7024 |
| C3 |
1.8699 |
2.4814 |
| 2.8669 |
1.0925 |
3.1498 |
1.0922 |
3.8352 |
1.0923 |
2.9627 |
| C4 |
1.8699 |
2.4814 |
2.8669 |
| 3.1498 |
1.0925 |
3.8352 |
1.0922 |
2.9627 |
1.0923 |
| H5 |
2.4521 |
3.4194 |
1.0925 |
3.1498 |
| 3.0444 |
1.7638 |
4.1790 |
1.7778 |
3.3489 |
| H6 |
2.4521 |
3.4194 |
3.1498 |
1.0925 |
3.0444 |
| 4.1790 |
1.7638 |
3.3489 |
1.7778 |
| H7 |
2.4548 |
2.7988 |
1.0922 |
3.8352 |
1.7638 |
4.1790 |
| 4.7145 |
1.7789 |
3.9544 |
| H8 |
2.4548 |
2.7988 |
3.8352 |
1.0922 |
4.1790 |
1.7638 |
4.7145 |
| 3.9544 |
1.7789 |
| H9 |
2.5080 |
2.7024 |
1.0923 |
2.9627 |
1.7778 |
3.3489 |
1.7789 |
3.9544 |
| 2.6456 |
| H10 |
2.5080 |
2.7024 |
2.9627 |
1.0923 |
3.3489 |
1.7778 |
3.9544 |
1.7789 |
2.6456 |
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Maximum atom distance is 4.7145Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
100.097 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
108.894 |
|
P1 |
C3 |
H7 |
109.102 |
|
P1 |
C3 |
H9 |
113.064 |
|
P1 |
C4 |
H6 |
108.894 |
|
P1 |
C4 |
H8 |
109.102 |
|
P1 |
C4 |
H10 |
113.064 |
|
H2 |
P1 |
C3 |
96.767 |
|
H2 |
P1 |
C4 |
96.767 |
|
H5 |
C3 |
H7 |
107.679 |
|
H5 |
C3 |
H9 |
108.925 |
|
H6 |
C4 |
H8 |
107.679 |
|
H6 |
C4 |
H10 |
108.925 |
|
H7 |
C3 |
H9 |
109.037 |
|
H8 |
C4 |
H10 |
109.037 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.