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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
B2PLYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0396 |
-0.6965 |
0.0000 |
|
-0.0366 |
-0.6956 |
-0.0396 |
| H2 |
1.3861 |
-0.9352 |
0.0000 |
|
-0.0492 |
-0.9339 |
1.3861 |
| C3 |
-0.0396 |
0.5551 |
1.4550 |
|
1.4821 |
0.4778 |
-0.0396 |
| C4 |
-0.0396 |
0.5551 |
-1.4550 |
|
-1.4238 |
0.6308 |
-0.0396 |
| H5 |
-1.0366 |
0.9922 |
1.5344 |
|
1.5845 |
0.9102 |
-1.0366 |
| H6 |
-1.0366 |
0.9922 |
-1.5344 |
|
-1.4801 |
1.0715 |
-1.0366 |
| H7 |
0.1831 |
0.0203 |
2.3801 |
|
2.3779 |
-0.1049 |
0.1831 |
| H8 |
0.1831 |
0.0203 |
-2.3801 |
|
-2.3758 |
0.1454 |
0.1831 |
| H9 |
0.6951 |
1.3485 |
1.3038 |
|
1.3729 |
1.2781 |
0.6951 |
| H10 |
0.6951 |
1.3485 |
-1.3038 |
|
-1.2311 |
1.4152 |
0.6951 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4456 |
1.9193 |
1.9193 |
2.4901 |
2.4901 |
2.4957 |
2.4957 |
2.5342 |
2.5342 |
| H2 |
1.4456 |
| 2.5240 |
2.5240 |
3.4553 |
3.4553 |
2.8329 |
2.8329 |
2.7190 |
2.7190 |
| C3 |
1.9193 |
2.5240 |
| 2.9099 |
1.0915 |
3.1815 |
1.0916 |
3.8786 |
1.0919 |
2.9631 |
| C4 |
1.9193 |
2.5240 |
2.9099 |
| 3.1815 |
1.0915 |
3.8786 |
1.0916 |
2.9631 |
1.0919 |
| H5 |
2.4901 |
3.4553 |
1.0915 |
3.1815 |
| 3.0689 |
1.7742 |
4.2138 |
1.7830 |
3.3439 |
| H6 |
2.4901 |
3.4553 |
3.1815 |
1.0915 |
3.0689 |
| 4.2138 |
1.7742 |
3.3439 |
1.7830 |
| H7 |
2.4957 |
2.8329 |
1.0916 |
3.8786 |
1.7742 |
4.2138 |
| 4.7603 |
1.7846 |
3.9494 |
| H8 |
2.4957 |
2.8329 |
3.8786 |
1.0916 |
4.2138 |
1.7742 |
4.7603 |
| 3.9494 |
1.7846 |
| H9 |
2.5342 |
2.7190 |
1.0919 |
2.9631 |
1.7830 |
3.3439 |
1.7846 |
3.9494 |
| 2.6076 |
| H10 |
2.5342 |
2.7190 |
2.9631 |
1.0919 |
3.3439 |
1.7830 |
3.9494 |
1.7846 |
2.6076 |
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Maximum atom distance is 4.7603Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
98.592 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
108.442 |
|
P1 |
C3 |
H7 |
108.843 |
|
P1 |
C3 |
H9 |
111.650 |
|
P1 |
C4 |
H6 |
108.442 |
|
P1 |
C4 |
H8 |
108.843 |
|
P1 |
C4 |
H10 |
111.650 |
|
H2 |
P1 |
C3 |
96.181 |
|
H2 |
P1 |
C4 |
96.181 |
|
H5 |
C3 |
H7 |
108.715 |
|
H5 |
C3 |
H9 |
109.496 |
|
H6 |
C4 |
H8 |
108.715 |
|
H6 |
C4 |
H10 |
109.496 |
|
H7 |
C3 |
H9 |
109.639 |
|
H8 |
C4 |
H10 |
109.639 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.