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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
MP2/6-311G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0000 |
0.0000 |
0.6076 |
|
-0.0000 |
0.0000 |
-0.6076 |
| C2 |
0.0000 |
1.6191 |
-0.2801 |
|
1.6191 |
-0.0000 |
0.2801 |
| C3 |
1.4022 |
-0.8096 |
-0.2801 |
|
-0.8096 |
1.4022 |
0.2801 |
| C4 |
-1.4022 |
-0.8096 |
-0.2801 |
|
-0.8096 |
-1.4022 |
0.2801 |
| H5 |
0.0000 |
1.4962 |
-1.3678 |
|
1.4962 |
-0.0000 |
1.3678 |
| H6 |
-0.8806 |
2.1996 |
0.0052 |
|
2.1996 |
-0.8806 |
-0.0052 |
| H7 |
0.8806 |
2.1996 |
0.0052 |
|
2.1996 |
0.8806 |
-0.0052 |
| H8 |
1.2957 |
-0.7481 |
-1.3678 |
|
-0.7481 |
1.2957 |
1.3678 |
| H9 |
2.3452 |
-0.3371 |
0.0052 |
|
-0.3371 |
2.3452 |
-0.0052 |
| H10 |
1.4646 |
-1.8624 |
0.0052 |
|
-1.8624 |
1.4646 |
-0.0052 |
| H11 |
-1.2957 |
-0.7481 |
-1.3678 |
|
-0.7481 |
-1.2957 |
1.3678 |
| H12 |
-1.4646 |
-1.8624 |
0.0052 |
|
-1.8624 |
-1.4646 |
-0.0052 |
| H13 |
-2.3452 |
-0.3371 |
0.0052 |
|
-0.3371 |
-2.3452 |
-0.0052 |
Atom - Atom Distances (Å)
| |
P1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| P1 |
| 1.8466 |
1.8466 |
1.8466 |
2.4781 |
2.4447 |
2.4447 |
2.4781 |
2.4447 |
2.4447 |
2.4781 |
2.4447 |
2.4447 |
| C2 |
1.8466 |
| 2.8044 |
2.8044 |
1.0946 |
1.0926 |
1.0926 |
2.9096 |
3.0673 |
3.7879 |
2.9096 |
3.7879 |
3.0673 |
| C3 |
1.8466 |
2.8044 |
| 2.8044 |
2.9096 |
3.7879 |
3.0673 |
1.0946 |
1.0926 |
1.0926 |
2.9096 |
3.0673 |
3.7879 |
| C4 |
1.8466 |
2.8044 |
2.8044 |
| 2.9096 |
3.0673 |
3.7879 |
2.9096 |
3.7879 |
3.0673 |
1.0946 |
1.0926 |
1.0926 |
| H5 |
2.4781 |
1.0946 |
2.9096 |
2.9096 |
| 1.7763 |
1.7763 |
2.5915 |
3.2781 |
3.9129 |
2.5915 |
3.9129 |
3.2781 |
| H6 |
2.4447 |
1.0926 |
3.7879 |
3.0673 |
1.7763 |
| 1.7613 |
3.9129 |
4.1038 |
4.6904 |
3.2781 |
4.1038 |
2.9291 |
| H7 |
2.4447 |
1.0926 |
3.0673 |
3.7879 |
1.7763 |
1.7613 |
| 3.2781 |
2.9291 |
4.1038 |
3.9129 |
4.6904 |
4.1038 |
| H8 |
2.4781 |
2.9096 |
1.0946 |
2.9096 |
2.5915 |
3.9129 |
3.2781 |
| 1.7763 |
1.7763 |
2.5915 |
3.2781 |
3.9129 |
| H9 |
2.4447 |
3.0673 |
1.0926 |
3.7879 |
3.2781 |
4.1038 |
2.9291 |
1.7763 |
| 1.7613 |
3.9129 |
4.1038 |
4.6904 |
| H10 |
2.4447 |
3.7879 |
1.0926 |
3.0673 |
3.9129 |
4.6904 |
4.1038 |
1.7763 |
1.7613 |
| 3.2781 |
2.9291 |
4.1038 |
| H11 |
2.4781 |
2.9096 |
2.9096 |
1.0946 |
2.5915 |
3.2781 |
3.9129 |
2.5915 |
3.9129 |
3.2781 |
| 1.7763 |
1.7763 |
| H12 |
2.4447 |
3.7879 |
3.0673 |
1.0926 |
3.9129 |
4.1038 |
4.6904 |
3.2781 |
4.1038 |
2.9291 |
1.7763 |
| 1.7613 |
| H13 |
2.4447 |
3.0673 |
3.7879 |
1.0926 |
3.2781 |
2.9291 |
4.1038 |
3.9129 |
4.6904 |
4.1038 |
1.7763 |
1.7613 |
|
Maximum atom distance is 4.6904Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
P1 |
C3 |
98.817 |
|
C2 |
P1 |
C4 |
98.817 |
|
C3 |
P1 |
C4 |
98.817 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C2 |
H5 |
112.286 |
|
P1 |
C2 |
H6 |
109.891 |
|
P1 |
C2 |
H7 |
109.891 |
|
P1 |
C3 |
H8 |
112.286 |
|
P1 |
C3 |
H9 |
109.891 |
|
P1 |
C3 |
H10 |
109.891 |
|
P1 |
C4 |
H11 |
112.286 |
|
P1 |
C4 |
H12 |
109.891 |
|
P1 |
C4 |
H13 |
109.891 |
|
H5 |
C2 |
H6 |
108.614 |
|
H5 |
C2 |
H7 |
108.614 |
|
H6 |
C2 |
H7 |
107.409 |
|
H8 |
C3 |
H9 |
108.614 |
|
H8 |
C3 |
H10 |
108.613 |
|
H9 |
C3 |
H10 |
107.409 |
|
H11 |
C4 |
H12 |
108.613 |
|
H11 |
C4 |
H13 |
108.614 |
|
H12 |
C4 |
H13 |
107.409 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.