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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
BLYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0390 |
-0.6803 |
0.0000 |
|
0.0000 |
-0.6773 |
-0.0751 |
| H2 |
1.3798 |
-0.9006 |
0.0000 |
|
0.0000 |
-0.9726 |
1.3300 |
| C3 |
-0.0390 |
0.5381 |
1.4420 |
|
1.4420 |
0.5394 |
-0.0103 |
| C4 |
-0.0390 |
0.5381 |
-1.4420 |
|
-1.4420 |
0.5394 |
-0.0103 |
| H5 |
-1.0456 |
0.9778 |
1.5435 |
|
1.5435 |
1.0319 |
-0.9922 |
| H6 |
-1.0456 |
0.9778 |
-1.5435 |
|
-1.5435 |
1.0319 |
-0.9922 |
| H7 |
0.1882 |
-0.0053 |
2.3746 |
|
2.3746 |
-0.0153 |
0.1877 |
| H8 |
0.1882 |
-0.0053 |
-2.3746 |
|
-2.3746 |
-0.0153 |
0.1877 |
| H9 |
0.6939 |
1.3517 |
1.3124 |
|
1.3124 |
1.3129 |
0.7647 |
| H10 |
0.6939 |
1.3517 |
-1.3124 |
|
-1.3124 |
1.3129 |
0.7647 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4358 |
1.8878 |
1.8878 |
2.4789 |
2.4789 |
2.4791 |
2.4791 |
2.5275 |
2.5275 |
| H2 |
1.4358 |
| 2.4823 |
2.4823 |
3.4341 |
3.4341 |
2.8036 |
2.8036 |
2.6954 |
2.6954 |
| C3 |
1.8878 |
2.4823 |
| 2.8839 |
1.1032 |
3.1811 |
1.1031 |
3.8618 |
1.1027 |
2.9640 |
| C4 |
1.8878 |
2.4823 |
2.8839 |
| 3.1811 |
1.1032 |
3.8618 |
1.1031 |
2.9640 |
1.1027 |
| H5 |
2.4789 |
3.4341 |
1.1032 |
3.1811 |
| 3.0870 |
1.7832 |
4.2238 |
1.7942 |
3.3648 |
| H6 |
2.4789 |
3.4341 |
3.1811 |
1.1032 |
3.0870 |
| 4.2238 |
1.7832 |
3.3648 |
1.7942 |
| H7 |
2.4791 |
2.8036 |
1.1031 |
3.8618 |
1.7832 |
4.2238 |
| 4.7493 |
1.7960 |
3.9612 |
| H8 |
2.4791 |
2.8036 |
3.8618 |
1.1031 |
4.2238 |
1.7832 |
4.7493 |
| 3.9612 |
1.7960 |
| H9 |
2.5275 |
2.6954 |
1.1027 |
2.9640 |
1.7942 |
3.3648 |
1.7960 |
3.9612 |
| 2.6248 |
| H10 |
2.5275 |
2.6954 |
2.9640 |
1.1027 |
3.3648 |
1.7942 |
3.9612 |
1.7960 |
2.6248 |
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Maximum atom distance is 4.7493Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
99.608 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
109.121 |
|
P1 |
C3 |
H7 |
109.142 |
|
P1 |
C3 |
H9 |
112.735 |
|
P1 |
C4 |
H6 |
109.121 |
|
P1 |
C4 |
H8 |
109.142 |
|
P1 |
C4 |
H10 |
112.735 |
|
H2 |
P1 |
C3 |
95.682 |
|
H2 |
P1 |
C4 |
95.682 |
|
H5 |
C3 |
H7 |
107.847 |
|
H5 |
C3 |
H9 |
108.858 |
|
H6 |
C4 |
H8 |
107.847 |
|
H6 |
C4 |
H10 |
108.858 |
|
H7 |
C3 |
H9 |
109.021 |
|
H8 |
C4 |
H10 |
109.021 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.