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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
CCSD=FULL/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0381 |
-0.6762 |
0.0000 |
|
0.0000 |
-0.6731 |
-0.0754 |
| H2 |
1.3668 |
-0.9354 |
0.0000 |
|
0.0000 |
-1.0095 |
1.3130 |
| C3 |
-0.0381 |
0.5352 |
1.4238 |
|
1.4238 |
0.5364 |
-0.0084 |
| C4 |
-0.0381 |
0.5352 |
-1.4238 |
|
-1.4238 |
0.5364 |
-0.0084 |
| H5 |
-1.0376 |
0.9980 |
1.4989 |
|
1.4989 |
1.0538 |
-0.9809 |
| H6 |
-1.0376 |
0.9980 |
-1.4989 |
|
-1.4989 |
1.0538 |
-0.9809 |
| H7 |
0.1537 |
-0.0039 |
2.3673 |
|
2.3673 |
-0.0124 |
0.1532 |
| H8 |
0.1537 |
-0.0039 |
-2.3673 |
|
-2.3673 |
-0.0124 |
0.1532 |
| H9 |
0.7144 |
1.3341 |
1.3079 |
|
1.3079 |
1.2926 |
0.7870 |
| H10 |
0.7144 |
1.3341 |
-1.3079 |
|
-1.3079 |
1.2926 |
0.7870 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4285 |
1.8694 |
1.8694 |
2.4594 |
2.4594 |
2.4684 |
2.4684 |
2.5136 |
2.5136 |
| H2 |
1.4285 |
| 2.4826 |
2.4826 |
3.4302 |
3.4302 |
2.8184 |
2.8184 |
2.6994 |
2.6994 |
| C3 |
1.8694 |
2.4826 |
| 2.8475 |
1.1041 |
3.1233 |
1.1035 |
3.8340 |
1.1036 |
2.9439 |
| C4 |
1.8694 |
2.4826 |
2.8475 |
| 3.1233 |
1.1041 |
3.8340 |
1.1035 |
2.9439 |
1.1036 |
| H5 |
2.4594 |
3.4302 |
1.1041 |
3.1233 |
| 2.9978 |
1.7825 |
4.1678 |
1.7942 |
3.3258 |
| H6 |
2.4594 |
3.4302 |
3.1233 |
1.1041 |
2.9978 |
| 4.1678 |
1.7825 |
3.3258 |
1.7942 |
| H7 |
2.4684 |
2.8184 |
1.1035 |
3.8340 |
1.7825 |
4.1678 |
| 4.7346 |
1.7964 |
3.9512 |
| H8 |
2.4684 |
2.8184 |
3.8340 |
1.1035 |
4.1678 |
1.7825 |
4.7346 |
| 3.9512 |
1.7964 |
| H9 |
2.5136 |
2.6994 |
1.1036 |
2.9439 |
1.7942 |
3.3258 |
1.7964 |
3.9512 |
| 2.6158 |
| H10 |
2.5136 |
2.6994 |
2.9439 |
1.1036 |
3.3258 |
1.7942 |
3.9512 |
1.7964 |
2.6158 |
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Maximum atom distance is 4.7346Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
99.216 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
108.874 |
|
P1 |
C3 |
H7 |
109.553 |
|
P1 |
C3 |
H9 |
112.904 |
|
P1 |
C4 |
H6 |
108.874 |
|
P1 |
C4 |
H8 |
109.553 |
|
P1 |
C4 |
H10 |
112.904 |
|
H2 |
P1 |
C3 |
96.752 |
|
H2 |
P1 |
C4 |
96.752 |
|
H5 |
C3 |
H7 |
107.693 |
|
H5 |
C3 |
H9 |
108.719 |
|
H6 |
C4 |
H8 |
107.693 |
|
H6 |
C4 |
H10 |
108.719 |
|
H7 |
C3 |
H9 |
108.963 |
|
H8 |
C4 |
H10 |
108.963 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.