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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
B2PLYP=FULLultrafine/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0378 |
-0.6669 |
0.0000 |
|
0.0000 |
-0.6637 |
-0.0753 |
| H2 |
1.3529 |
-0.9426 |
0.0000 |
|
0.0000 |
-1.0174 |
1.2976 |
| C3 |
-0.0378 |
0.5294 |
1.4263 |
|
1.4263 |
0.5307 |
-0.0079 |
| C4 |
-0.0378 |
0.5294 |
-1.4263 |
|
-1.4263 |
0.5307 |
-0.0079 |
| H5 |
-1.0272 |
0.9826 |
1.5111 |
|
1.5111 |
1.0390 |
-0.9702 |
| H6 |
-1.0272 |
0.9826 |
-1.5111 |
|
-1.5111 |
1.0390 |
-0.9702 |
| H7 |
0.1577 |
-0.0102 |
2.3545 |
|
2.3545 |
-0.0191 |
0.1569 |
| H8 |
0.1577 |
-0.0102 |
-2.3545 |
|
-2.3545 |
-0.0191 |
0.1569 |
| H9 |
0.7031 |
1.3240 |
1.3185 |
|
1.3185 |
1.2823 |
0.7766 |
| H10 |
0.7031 |
1.3240 |
-1.3185 |
|
-1.3185 |
1.2823 |
0.7766 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4177 |
1.8616 |
1.8616 |
2.4461 |
2.4461 |
2.4522 |
2.4522 |
2.5002 |
2.5002 |
| H2 |
1.4177 |
| 2.4769 |
2.4769 |
3.4139 |
3.4139 |
2.8003 |
2.8003 |
2.7015 |
2.7015 |
| C3 |
1.8616 |
2.4769 |
| 2.8526 |
1.0916 |
3.1326 |
1.0913 |
3.8242 |
1.0917 |
2.9520 |
| C4 |
1.8616 |
2.4769 |
2.8526 |
| 3.1326 |
1.0916 |
3.8242 |
1.0913 |
2.9520 |
1.0917 |
| H5 |
2.4461 |
3.4139 |
1.0916 |
3.1326 |
| 3.0223 |
1.7610 |
4.1633 |
1.7741 |
3.3342 |
| H6 |
2.4461 |
3.4139 |
3.1326 |
1.0916 |
3.0223 |
| 4.1633 |
1.7610 |
3.3342 |
1.7741 |
| H7 |
2.4522 |
2.8003 |
1.0913 |
3.8242 |
1.7610 |
4.1633 |
| 4.7090 |
1.7751 |
3.9457 |
| H8 |
2.4522 |
2.8003 |
3.8242 |
1.0913 |
4.1633 |
1.7610 |
4.7090 |
| 3.9457 |
1.7751 |
| H9 |
2.5002 |
2.7015 |
1.0917 |
2.9520 |
1.7741 |
3.3342 |
1.7751 |
3.9457 |
| 2.6369 |
| H10 |
2.5002 |
2.7015 |
2.9520 |
1.0917 |
3.3342 |
1.7741 |
3.9457 |
1.7751 |
2.6369 |
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Maximum atom distance is 4.7090Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
100.024 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
109.046 |
|
P1 |
C3 |
H7 |
109.504 |
|
P1 |
C3 |
H9 |
113.081 |
|
P1 |
C4 |
H6 |
109.046 |
|
P1 |
C4 |
H8 |
109.504 |
|
P1 |
C4 |
H10 |
113.081 |
|
H2 |
P1 |
C3 |
97.179 |
|
H2 |
P1 |
C4 |
97.179 |
|
H5 |
C3 |
H7 |
107.551 |
|
H5 |
C3 |
H9 |
108.700 |
|
H6 |
C4 |
H8 |
107.551 |
|
H6 |
C4 |
H10 |
108.700 |
|
H7 |
C3 |
H9 |
108.808 |
|
H8 |
C4 |
H10 |
108.808 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.