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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 P(CH3)3 (trimethylphosphine)
1A1 C3V
1910171554
InChI=1S/C3H9P/c1-4(2)3/h1-3H3 INChIKey=YWWDBCBWQNCYNR-UHFFFAOYSA-N
BLYP/cc-pVTZ
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
0.0000 |
0.0000 |
0.6077 |
|
-0.0000 |
0.0000 |
0.6077 |
C2 |
0.0000 |
1.6544 |
-0.2827 |
|
1.6544 |
-0.0000 |
-0.2827 |
C3 |
1.4327 |
-0.8272 |
-0.2827 |
|
-0.8272 |
1.4327 |
-0.2827 |
C4 |
-1.4327 |
-0.8272 |
-0.2827 |
|
-0.8272 |
-1.4327 |
-0.2827 |
H5 |
0.0000 |
1.5447 |
-1.3756 |
|
1.5447 |
-0.0000 |
-1.3756 |
H6 |
-0.8856 |
2.2273 |
0.0167 |
|
2.2273 |
-0.8856 |
0.0167 |
H7 |
0.8856 |
2.2273 |
0.0167 |
|
2.2273 |
0.8856 |
0.0167 |
H8 |
1.3377 |
-0.7723 |
-1.3756 |
|
-0.7723 |
1.3377 |
-1.3756 |
H9 |
2.3717 |
-0.3467 |
0.0167 |
|
-0.3467 |
2.3717 |
0.0167 |
H10 |
1.4861 |
-1.8806 |
0.0167 |
|
-1.8806 |
1.4861 |
0.0167 |
H11 |
-1.3377 |
-0.7723 |
-1.3756 |
|
-0.7723 |
-1.3377 |
-1.3756 |
H12 |
-1.4861 |
-1.8806 |
0.0167 |
|
-1.8806 |
-1.4861 |
0.0167 |
H13 |
-2.3717 |
-0.3467 |
0.0167 |
|
-0.3467 |
-2.3717 |
0.0167 |
Atom - Atom Distances (Å)
|
P1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
P1 |
| 1.8788 |
1.8788 |
1.8788 |
2.5139 |
2.4686 |
2.4686 |
2.5139 |
2.4686 |
2.4686 |
2.5139 |
2.4686 |
2.4686 |
C2 |
1.8788 |
| 2.8655 |
2.8655 |
1.0984 |
1.0964 |
1.0964 |
2.9788 |
3.1175 |
3.8463 |
2.9788 |
3.8463 |
3.1175 |
C3 |
1.8788 |
2.8655 |
| 2.8655 |
2.9788 |
3.8463 |
3.1175 |
1.0984 |
1.0964 |
1.0964 |
2.9788 |
3.1175 |
3.8463 |
C4 |
1.8788 |
2.8655 |
2.8655 |
| 2.9788 |
3.1175 |
3.8463 |
2.9788 |
3.8463 |
3.1175 |
1.0984 |
1.0964 |
1.0964 |
H5 |
2.5139 |
1.0984 |
2.9788 |
2.9788 |
| 1.7857 |
1.7857 |
2.6754 |
3.3378 |
3.9849 |
2.6754 |
3.9849 |
3.3378 |
H6 |
2.4686 |
1.0964 |
3.8463 |
3.1175 |
1.7857 |
| 1.7712 |
3.9849 |
4.1515 |
4.7433 |
3.3378 |
4.1515 |
2.9722 |
H7 |
2.4686 |
1.0964 |
3.1175 |
3.8463 |
1.7857 |
1.7712 |
| 3.3378 |
2.9722 |
4.1515 |
3.9849 |
4.7433 |
4.1515 |
H8 |
2.5139 |
2.9788 |
1.0984 |
2.9788 |
2.6754 |
3.9849 |
3.3378 |
| 1.7857 |
1.7857 |
2.6754 |
3.3378 |
3.9849 |
H9 |
2.4686 |
3.1175 |
1.0964 |
3.8463 |
3.3378 |
4.1515 |
2.9722 |
1.7857 |
| 1.7712 |
3.9849 |
4.1515 |
4.7433 |
H10 |
2.4686 |
3.8463 |
1.0964 |
3.1175 |
3.9849 |
4.7433 |
4.1515 |
1.7857 |
1.7712 |
| 3.3378 |
2.9722 |
4.1515 |
H11 |
2.5139 |
2.9788 |
2.9788 |
1.0984 |
2.6754 |
3.3378 |
3.9849 |
2.6754 |
3.9849 |
3.3378 |
| 1.7857 |
1.7857 |
H12 |
2.4686 |
3.8463 |
3.1175 |
1.0964 |
3.9849 |
4.1515 |
4.7433 |
3.3378 |
4.1515 |
2.9722 |
1.7857 |
| 1.7712 |
H13 |
2.4686 |
3.1175 |
3.8463 |
1.0964 |
3.3378 |
2.9722 |
4.1515 |
3.9849 |
4.7433 |
4.1515 |
1.7857 |
1.7712 |
|
Maximum atom distance is 4.7433Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
P1 |
C3 |
99.387 |
|
C2 |
P1 |
C4 |
99.387 |
C3 |
P1 |
C4 |
99.387 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
C2 |
H5 |
112.556 |
|
P1 |
C2 |
H6 |
109.309 |
P1 |
C2 |
H7 |
109.309 |
|
P1 |
C3 |
H8 |
112.556 |
P1 |
C3 |
H9 |
109.309 |
|
P1 |
C3 |
H10 |
109.309 |
P1 |
C4 |
H11 |
112.556 |
|
P1 |
C4 |
H12 |
109.309 |
P1 |
C4 |
H13 |
109.309 |
|
H5 |
C2 |
H6 |
108.902 |
H5 |
C2 |
H7 |
108.902 |
|
H6 |
C2 |
H7 |
107.746 |
H8 |
C3 |
H9 |
108.902 |
|
H8 |
C3 |
H10 |
108.902 |
H9 |
C3 |
H10 |
107.746 |
|
H11 |
C4 |
H12 |
108.902 |
H11 |
C4 |
H13 |
108.902 |
|
H12 |
C4 |
H13 |
107.746 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.