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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 P(CH3)3 (trimethylphosphine)
1A1 C3V
1910171554
InChI=1S/C3H9P/c1-4(2)3/h1-3H3 INChIKey=YWWDBCBWQNCYNR-UHFFFAOYSA-N
CCSD(T)/cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0000 |
0.0000 |
0.6217 |
|
0.0000 |
0.0000 |
0.6217 |
| C2 |
0.0000 |
1.6353 |
-0.2871 |
|
1.4660 |
-0.7245 |
-0.2871 |
| C3 |
1.4162 |
-0.8176 |
-0.2871 |
|
-0.1055 |
1.6319 |
-0.2871 |
| C4 |
-1.4162 |
-0.8176 |
-0.2871 |
|
-1.3605 |
-0.9073 |
-0.2871 |
| H5 |
0.0000 |
1.4976 |
-1.3870 |
|
1.3426 |
-0.6635 |
-1.3870 |
| H6 |
-0.8942 |
2.2203 |
0.0006 |
|
1.5943 |
-1.7854 |
0.0006 |
| H7 |
0.8942 |
2.2203 |
0.0006 |
|
2.3867 |
-0.1821 |
0.0006 |
| H8 |
1.2970 |
-0.7488 |
-1.3870 |
|
-0.0966 |
1.4945 |
-1.3870 |
| H9 |
2.3700 |
-0.3357 |
0.0006 |
|
0.7491 |
2.2734 |
0.0006 |
| H10 |
1.4757 |
-1.8846 |
0.0006 |
|
-1.0357 |
2.1580 |
0.0006 |
| H11 |
-1.2970 |
-0.7488 |
-1.3870 |
|
-1.2459 |
-0.8309 |
-1.3870 |
| H12 |
-1.4757 |
-1.8846 |
0.0006 |
|
-2.3434 |
-0.4880 |
0.0006 |
| H13 |
-2.3700 |
-0.3357 |
0.0006 |
|
-1.3510 |
-1.9759 |
0.0006 |
Atom - Atom Distances (Å)
| |
P1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| P1 |
| 1.8708 |
1.8708 |
1.8708 |
2.5055 |
2.4729 |
2.4729 |
2.5055 |
2.4729 |
2.4729 |
2.5055 |
2.4729 |
2.4729 |
| C2 |
1.8708 |
| 2.8324 |
2.8324 |
1.1085 |
1.1067 |
1.1067 |
2.9284 |
3.0959 |
3.8275 |
2.9284 |
3.8275 |
3.0959 |
| C3 |
1.8708 |
2.8324 |
| 2.8324 |
2.9284 |
3.8275 |
3.0959 |
1.1085 |
1.1067 |
1.1067 |
2.9284 |
3.0959 |
3.8275 |
| C4 |
1.8708 |
2.8324 |
2.8324 |
| 2.9284 |
3.0959 |
3.8275 |
2.9284 |
3.8275 |
3.0959 |
1.1085 |
1.1067 |
1.1067 |
| H5 |
2.5055 |
1.1085 |
2.9284 |
2.9284 |
| 1.8020 |
1.8020 |
2.5939 |
3.3020 |
3.9424 |
2.5939 |
3.9424 |
3.3020 |
| H6 |
2.4729 |
1.1067 |
3.8275 |
3.0959 |
1.8020 |
| 1.7885 |
3.9424 |
4.1459 |
4.7399 |
3.3020 |
4.1459 |
2.9514 |
| H7 |
2.4729 |
1.1067 |
3.0959 |
3.8275 |
1.8020 |
1.7885 |
| 3.3020 |
2.9514 |
4.1459 |
3.9424 |
4.7399 |
4.1459 |
| H8 |
2.5055 |
2.9284 |
1.1085 |
2.9284 |
2.5939 |
3.9424 |
3.3020 |
| 1.8020 |
1.8020 |
2.5939 |
3.3020 |
3.9424 |
| H9 |
2.4729 |
3.0959 |
1.1067 |
3.8275 |
3.3020 |
4.1459 |
2.9514 |
1.8020 |
| 1.7885 |
3.9424 |
4.1459 |
4.7399 |
| H10 |
2.4729 |
3.8275 |
1.1067 |
3.0959 |
3.9424 |
4.7399 |
4.1459 |
1.8020 |
1.7885 |
| 3.3020 |
2.9514 |
4.1459 |
| H11 |
2.5055 |
2.9284 |
2.9284 |
1.1085 |
2.5939 |
3.3020 |
3.9424 |
2.5939 |
3.9424 |
3.3020 |
| 1.8020 |
1.8020 |
| H12 |
2.4729 |
3.8275 |
3.0959 |
1.1067 |
3.9424 |
4.1459 |
4.7399 |
3.3020 |
4.1459 |
2.9514 |
1.8020 |
| 1.7885 |
| H13 |
2.4729 |
3.0959 |
3.8275 |
1.1067 |
3.3020 |
2.9514 |
4.1459 |
3.9424 |
4.7399 |
4.1459 |
1.8020 |
1.7885 |
|
Maximum atom distance is 4.7399Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
P1 |
C3 |
98.400 |
|
C2 |
P1 |
C4 |
98.400 |
|
C3 |
P1 |
C4 |
98.400 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C2 |
H5 |
111.926 |
|
P1 |
C2 |
H6 |
109.622 |
|
P1 |
C2 |
H7 |
109.622 |
|
P1 |
C3 |
H8 |
111.926 |
|
P1 |
C3 |
H9 |
109.622 |
|
P1 |
C3 |
H10 |
109.622 |
|
P1 |
C4 |
H11 |
111.926 |
|
P1 |
C4 |
H12 |
109.622 |
|
P1 |
C4 |
H13 |
109.622 |
|
H5 |
C2 |
H6 |
108.882 |
|
H5 |
C2 |
H7 |
108.882 |
|
H6 |
C2 |
H7 |
107.813 |
|
H8 |
C3 |
H9 |
108.882 |
|
H8 |
C3 |
H10 |
108.882 |
|
H9 |
C3 |
H10 |
107.813 |
|
H11 |
C4 |
H12 |
108.882 |
|
H11 |
C4 |
H13 |
108.882 |
|
H12 |
C4 |
H13 |
107.813 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.