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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
TPSSh/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0377 |
-0.6654 |
0.0000 |
|
-0.0349 |
-0.6645 |
-0.0377 |
| H2 |
1.3580 |
-0.9298 |
0.0000 |
|
-0.0488 |
-0.9285 |
1.3580 |
| C3 |
-0.0377 |
0.5283 |
1.4268 |
|
1.4526 |
0.4526 |
-0.0377 |
| C4 |
-0.0377 |
0.5283 |
-1.4268 |
|
-1.3971 |
0.6025 |
-0.0377 |
| H5 |
-1.0322 |
0.9767 |
1.5131 |
|
1.5623 |
0.8959 |
-1.0322 |
| H6 |
-1.0322 |
0.9767 |
-1.5131 |
|
-1.4597 |
1.0548 |
-1.0322 |
| H7 |
0.1613 |
-0.0184 |
2.3531 |
|
2.3489 |
-0.1419 |
0.1613 |
| H8 |
0.1613 |
-0.0184 |
-2.3531 |
|
-2.3508 |
0.1052 |
0.1613 |
| H9 |
0.7016 |
1.3273 |
1.3180 |
|
1.3859 |
1.2563 |
0.7016 |
| H10 |
0.7016 |
1.3273 |
-1.3180 |
|
-1.2465 |
1.3947 |
0.7016 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4205 |
1.8603 |
1.8603 |
2.4444 |
2.4444 |
2.4485 |
2.4485 |
2.5009 |
2.5009 |
| H2 |
1.4205 |
| 2.4718 |
2.4718 |
3.4113 |
3.4113 |
2.7928 |
2.7928 |
2.6949 |
2.6949 |
| C3 |
1.8603 |
2.4718 |
| 2.8536 |
1.0943 |
3.1358 |
1.0938 |
3.8244 |
1.0940 |
2.9528 |
| C4 |
1.8603 |
2.4718 |
2.8536 |
| 3.1358 |
1.0943 |
3.8244 |
1.0938 |
2.9528 |
1.0940 |
| H5 |
2.4444 |
3.4113 |
1.0943 |
3.1358 |
| 3.0262 |
1.7664 |
4.1668 |
1.7796 |
3.3383 |
| H6 |
2.4444 |
3.4113 |
3.1358 |
1.0943 |
3.0262 |
| 4.1668 |
1.7664 |
3.3383 |
1.7796 |
| H7 |
2.4485 |
2.7928 |
1.0938 |
3.8244 |
1.7664 |
4.1668 |
| 4.7062 |
1.7817 |
3.9471 |
| H8 |
2.4485 |
2.7928 |
3.8244 |
1.0938 |
4.1668 |
1.7664 |
4.7062 |
| 3.9471 |
1.7817 |
| H9 |
2.5009 |
2.6949 |
1.0940 |
2.9528 |
1.7796 |
3.3383 |
1.7817 |
3.9471 |
| 2.6360 |
| H10 |
2.5009 |
2.6949 |
2.9528 |
1.0940 |
3.3383 |
1.7796 |
3.9471 |
1.7817 |
2.6360 |
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Maximum atom distance is 4.7062Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
100.167 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
108.870 |
|
P1 |
C3 |
H7 |
109.196 |
|
P1 |
C3 |
H9 |
113.102 |
|
P1 |
C4 |
H6 |
108.870 |
|
P1 |
C4 |
H8 |
109.196 |
|
P1 |
C4 |
H10 |
113.102 |
|
H2 |
P1 |
C3 |
96.858 |
|
H2 |
P1 |
C4 |
96.858 |
|
H5 |
C3 |
H7 |
107.660 |
|
H5 |
C3 |
H9 |
108.825 |
|
H6 |
C4 |
H8 |
107.660 |
|
H6 |
C4 |
H10 |
108.825 |
|
H7 |
C3 |
H9 |
109.044 |
|
H8 |
C4 |
H10 |
109.044 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.