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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
B1B95/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0378 |
-0.6633 |
0.0000 |
|
0.0000 |
-0.6601 |
-0.0751 |
| H2 |
1.3586 |
-0.9258 |
0.0000 |
|
0.0000 |
-1.0009 |
1.3043 |
| C3 |
-0.0378 |
0.5261 |
1.4169 |
|
1.4169 |
0.5274 |
-0.0080 |
| C4 |
-0.0378 |
0.5261 |
-1.4169 |
|
-1.4169 |
0.5274 |
-0.0080 |
| H5 |
-1.0280 |
0.9735 |
1.5049 |
|
1.5049 |
1.0298 |
-0.9715 |
| H6 |
-1.0280 |
0.9735 |
-1.5049 |
|
-1.5049 |
1.0298 |
-0.9715 |
| H7 |
0.1599 |
-0.0153 |
2.3417 |
|
2.3417 |
-0.0243 |
0.1587 |
| H8 |
0.1599 |
-0.0153 |
-2.3417 |
|
-2.3417 |
-0.0243 |
0.1587 |
| H9 |
0.6986 |
1.3225 |
1.3094 |
|
1.3094 |
1.2810 |
0.7721 |
| H10 |
0.6986 |
1.3225 |
-1.3094 |
|
-1.3094 |
1.2810 |
0.7721 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4208 |
1.8499 |
1.8499 |
2.4340 |
2.4340 |
2.4377 |
2.4377 |
2.4900 |
2.4900 |
| H2 |
1.4208 |
| 2.4628 |
2.4628 |
3.4011 |
3.4011 |
2.7838 |
2.7838 |
2.6842 |
2.6842 |
| C3 |
1.8499 |
2.4628 |
| 2.8338 |
1.0901 |
3.1173 |
1.0898 |
3.8025 |
1.0900 |
2.9341 |
| C4 |
1.8499 |
2.4628 |
2.8338 |
| 3.1173 |
1.0901 |
3.8025 |
1.0898 |
2.9341 |
1.0900 |
| H5 |
2.4340 |
3.4011 |
1.0901 |
3.1173 |
| 3.0098 |
1.7576 |
4.1455 |
1.7724 |
3.3201 |
| H6 |
2.4340 |
3.4011 |
3.1173 |
1.0901 |
3.0098 |
| 4.1455 |
1.7576 |
3.3201 |
1.7724 |
| H7 |
2.4377 |
2.7838 |
1.0898 |
3.8025 |
1.7576 |
4.1455 |
| 4.6834 |
1.7737 |
3.9256 |
| H8 |
2.4377 |
2.7838 |
3.8025 |
1.0898 |
4.1455 |
1.7576 |
4.6834 |
| 3.9256 |
1.7737 |
| H9 |
2.4900 |
2.6842 |
1.0900 |
2.9341 |
1.7724 |
3.3201 |
1.7737 |
3.9256 |
| 2.6187 |
| H10 |
2.4900 |
2.6842 |
2.9341 |
1.0900 |
3.3201 |
1.7724 |
3.9256 |
1.7737 |
2.6187 |
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Maximum atom distance is 4.6834Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
99.976 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
109.005 |
|
P1 |
C3 |
H7 |
109.300 |
|
P1 |
C3 |
H9 |
113.217 |
|
P1 |
C4 |
H6 |
109.005 |
|
P1 |
C4 |
H8 |
109.300 |
|
P1 |
C4 |
H10 |
113.217 |
|
H2 |
P1 |
C3 |
96.822 |
|
H2 |
P1 |
C4 |
96.822 |
|
H5 |
C3 |
H7 |
107.464 |
|
H5 |
C3 |
H9 |
108.775 |
|
H6 |
C4 |
H8 |
107.464 |
|
H6 |
C4 |
H10 |
108.775 |
|
H7 |
C3 |
H9 |
108.919 |
|
H8 |
C4 |
H10 |
108.919 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.