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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
B3LYP/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0396 |
-0.6883 |
0.0000 |
|
0.0000 |
-0.6851 |
-0.0770 |
| H2 |
1.3887 |
-0.9441 |
0.0000 |
|
0.0000 |
-1.0182 |
1.3353 |
| C3 |
-0.0396 |
0.5477 |
1.4612 |
|
1.4612 |
0.5491 |
-0.0098 |
| C4 |
-0.0396 |
0.5477 |
-1.4612 |
|
-1.4612 |
0.5491 |
-0.0098 |
| H5 |
-1.0383 |
0.9879 |
1.5562 |
|
1.5562 |
1.0430 |
-0.9830 |
| H6 |
-1.0383 |
0.9879 |
-1.5562 |
|
-1.5562 |
1.0430 |
-0.9830 |
| H7 |
0.1853 |
0.0089 |
2.3885 |
|
2.3885 |
-0.0012 |
0.1855 |
| H8 |
0.1853 |
0.0089 |
-2.3885 |
|
-2.3885 |
-0.0012 |
0.1855 |
| H9 |
0.6936 |
1.3511 |
1.3277 |
|
1.3277 |
1.3113 |
0.7661 |
| H10 |
0.6936 |
1.3511 |
-1.3277 |
|
-1.3277 |
1.3113 |
0.7661 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4511 |
1.9139 |
1.9139 |
2.4958 |
2.4958 |
2.4983 |
2.4983 |
2.5416 |
2.5416 |
| H2 |
1.4511 |
| 2.5300 |
2.5300 |
3.4706 |
3.4706 |
2.8392 |
2.8392 |
2.7411 |
2.7411 |
| C3 |
1.9139 |
2.5300 |
| 2.9224 |
1.0955 |
3.2087 |
1.0958 |
3.8937 |
1.0958 |
2.9935 |
| C4 |
1.9139 |
2.5300 |
2.9224 |
| 3.2087 |
1.0955 |
3.8937 |
1.0958 |
2.9935 |
1.0958 |
| H5 |
2.4958 |
3.4706 |
1.0955 |
3.2087 |
| 3.1123 |
1.7744 |
4.2445 |
1.7843 |
3.3835 |
| H6 |
2.4958 |
3.4706 |
3.2087 |
1.0955 |
3.1123 |
| 4.2445 |
1.7744 |
3.3835 |
1.7843 |
| H7 |
2.4983 |
2.8392 |
1.0958 |
3.8937 |
1.7744 |
4.2445 |
| 4.7770 |
1.7847 |
3.9837 |
| H8 |
2.4983 |
2.8392 |
3.8937 |
1.0958 |
4.2445 |
1.7744 |
4.7770 |
| 3.9837 |
1.7847 |
| H9 |
2.5416 |
2.7411 |
1.0958 |
2.9935 |
1.7843 |
3.3835 |
1.7847 |
3.9837 |
| 2.6554 |
| H10 |
2.5416 |
2.7411 |
2.9935 |
1.0958 |
3.3835 |
1.7843 |
3.9837 |
1.7847 |
2.6554 |
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Maximum atom distance is 4.7770Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
99.545 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
109.006 |
|
P1 |
C3 |
H7 |
109.177 |
|
P1 |
C3 |
H9 |
112.360 |
|
P1 |
C4 |
H6 |
109.006 |
|
P1 |
C4 |
H8 |
109.177 |
|
P1 |
C4 |
H10 |
112.360 |
|
H2 |
P1 |
C3 |
96.537 |
|
H2 |
P1 |
C4 |
96.537 |
|
H5 |
C3 |
H7 |
108.142 |
|
H5 |
C3 |
H9 |
109.024 |
|
H6 |
C4 |
H8 |
108.142 |
|
H6 |
C4 |
H10 |
109.024 |
|
H7 |
C3 |
H9 |
109.041 |
|
H8 |
C4 |
H10 |
109.041 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.