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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
BLYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0381 |
-0.6724 |
0.0000 |
|
0.0000 |
-0.6693 |
-0.0755 |
| H2 |
1.3753 |
-0.9290 |
0.0000 |
|
0.0000 |
-1.0042 |
1.3214 |
| C3 |
-0.0381 |
0.5338 |
1.4436 |
|
1.4436 |
0.5351 |
-0.0083 |
| C4 |
-0.0381 |
0.5338 |
-1.4436 |
|
-1.4436 |
0.5351 |
-0.0083 |
| H5 |
-1.0404 |
0.9798 |
1.5345 |
|
1.5345 |
1.0362 |
-0.9841 |
| H6 |
-1.0404 |
0.9798 |
-1.5345 |
|
-1.5345 |
1.0362 |
-0.9841 |
| H7 |
0.1663 |
-0.0172 |
2.3738 |
|
2.3738 |
-0.0265 |
0.1651 |
| H8 |
0.1663 |
-0.0172 |
-2.3738 |
|
-2.3738 |
-0.0265 |
0.1651 |
| H9 |
0.7008 |
1.3422 |
1.3369 |
|
1.3369 |
1.3010 |
0.7745 |
| H10 |
0.7008 |
1.3422 |
-1.3369 |
|
-1.3369 |
1.3010 |
0.7745 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4365 |
1.8812 |
1.8812 |
2.4676 |
2.4676 |
2.4710 |
2.4710 |
2.5282 |
2.5282 |
| H2 |
1.4365 |
| 2.4943 |
2.4943 |
3.4400 |
3.4400 |
2.8156 |
2.8156 |
2.7204 |
2.7204 |
| C3 |
1.8812 |
2.4943 |
| 2.8871 |
1.1008 |
3.1737 |
1.1003 |
3.8623 |
1.1003 |
2.9883 |
| C4 |
1.8812 |
2.4943 |
2.8871 |
| 3.1737 |
1.1008 |
3.8623 |
1.1003 |
2.9883 |
1.1003 |
| H5 |
2.4676 |
3.4400 |
1.1008 |
3.1737 |
| 3.0691 |
1.7760 |
4.2101 |
1.7894 |
3.3775 |
| H6 |
2.4676 |
3.4400 |
3.1737 |
1.1008 |
3.0691 |
| 4.2101 |
1.7760 |
3.3775 |
1.7894 |
| H7 |
2.4710 |
2.8156 |
1.1003 |
3.8623 |
1.7760 |
4.2101 |
| 4.7475 |
1.7913 |
3.9878 |
| H8 |
2.4710 |
2.8156 |
3.8623 |
1.1003 |
4.2101 |
1.7760 |
4.7475 |
| 3.9878 |
1.7913 |
| H9 |
2.5282 |
2.7204 |
1.1003 |
2.9883 |
1.7894 |
3.3775 |
1.7913 |
3.9878 |
| 2.6737 |
| H10 |
2.5282 |
2.7204 |
2.9883 |
1.1003 |
3.3775 |
1.7894 |
3.9878 |
1.7913 |
2.6737 |
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Maximum atom distance is 4.7475Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
100.234 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
108.856 |
|
P1 |
C3 |
H7 |
109.122 |
|
P1 |
C3 |
H9 |
113.369 |
|
P1 |
C4 |
H6 |
108.856 |
|
P1 |
C4 |
H8 |
109.122 |
|
P1 |
C4 |
H10 |
113.369 |
|
H2 |
P1 |
C3 |
96.577 |
|
H2 |
P1 |
C4 |
96.577 |
|
H5 |
C3 |
H7 |
107.586 |
|
H5 |
C3 |
H9 |
108.774 |
|
H6 |
C4 |
H8 |
107.586 |
|
H6 |
C4 |
H10 |
108.774 |
|
H7 |
C3 |
H9 |
108.975 |
|
H8 |
C4 |
H10 |
108.975 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.