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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
MP2/6-31G(2df,p)
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0000 |
0.0000 |
0.6084 |
|
0.0000 |
0.0000 |
0.6084 |
| C2 |
0.0000 |
1.6171 |
-0.2811 |
|
1.4428 |
-0.7302 |
-0.2811 |
| C3 |
1.4004 |
-0.8085 |
-0.2811 |
|
-0.0890 |
1.6146 |
-0.2811 |
| C4 |
-1.4004 |
-0.8085 |
-0.2811 |
|
-1.3538 |
-0.8844 |
-0.2811 |
| H5 |
0.0000 |
1.4869 |
-1.3661 |
|
1.3267 |
-0.6715 |
-1.3661 |
| H6 |
-0.8814 |
2.1932 |
0.0053 |
|
1.5589 |
-1.7768 |
0.0053 |
| H7 |
0.8814 |
2.1932 |
0.0053 |
|
2.3549 |
-0.2040 |
0.0053 |
| H8 |
1.2877 |
-0.7435 |
-1.3661 |
|
-0.0818 |
1.4847 |
-1.3661 |
| H9 |
2.3401 |
-0.3333 |
0.0053 |
|
0.7593 |
2.2384 |
0.0053 |
| H10 |
1.4587 |
-1.8599 |
0.0053 |
|
-1.0007 |
2.1414 |
0.0053 |
| H11 |
-1.2877 |
-0.7435 |
-1.3661 |
|
-1.2449 |
-0.8132 |
-1.3661 |
| H12 |
-1.4587 |
-1.8599 |
0.0053 |
|
-2.3182 |
-0.4616 |
0.0053 |
| H13 |
-2.3401 |
-0.3333 |
0.0053 |
|
-1.3541 |
-1.9373 |
0.0053 |
Atom - Atom Distances (Å)
| |
P1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| P1 |
| 1.8456 |
1.8456 |
1.8456 |
2.4718 |
2.4394 |
2.4394 |
2.4718 |
2.4394 |
2.4394 |
2.4718 |
2.4394 |
2.4394 |
| C2 |
1.8456 |
| 2.8008 |
2.8008 |
1.0928 |
1.0912 |
1.0912 |
2.8996 |
3.0597 |
3.7814 |
2.8996 |
3.7814 |
3.0597 |
| C3 |
1.8456 |
2.8008 |
| 2.8008 |
2.8996 |
3.7814 |
3.0597 |
1.0928 |
1.0912 |
1.0912 |
2.8996 |
3.0597 |
3.7814 |
| C4 |
1.8456 |
2.8008 |
2.8008 |
| 2.8996 |
3.0597 |
3.7814 |
2.8996 |
3.7814 |
3.0597 |
1.0928 |
1.0912 |
1.0912 |
| H5 |
2.4718 |
1.0928 |
2.8996 |
2.8996 |
| 1.7766 |
1.7766 |
2.5754 |
3.2665 |
3.9000 |
2.5754 |
3.9000 |
3.2665 |
| H6 |
2.4394 |
1.0912 |
3.7814 |
3.0597 |
1.7766 |
| 1.7627 |
3.9000 |
4.0940 |
4.6801 |
3.2665 |
4.0940 |
2.9174 |
| H7 |
2.4394 |
1.0912 |
3.0597 |
3.7814 |
1.7766 |
1.7627 |
| 3.2665 |
2.9174 |
4.0940 |
3.9000 |
4.6801 |
4.0940 |
| H8 |
2.4718 |
2.8996 |
1.0928 |
2.8996 |
2.5754 |
3.9000 |
3.2665 |
| 1.7766 |
1.7766 |
2.5754 |
3.2665 |
3.9000 |
| H9 |
2.4394 |
3.0597 |
1.0912 |
3.7814 |
3.2665 |
4.0940 |
2.9174 |
1.7766 |
| 1.7627 |
3.9000 |
4.0940 |
4.6801 |
| H10 |
2.4394 |
3.7814 |
1.0912 |
3.0597 |
3.9000 |
4.6801 |
4.0940 |
1.7766 |
1.7627 |
| 3.2665 |
2.9174 |
4.0940 |
| H11 |
2.4718 |
2.8996 |
2.8996 |
1.0928 |
2.5754 |
3.2665 |
3.9000 |
2.5754 |
3.9000 |
3.2665 |
| 1.7766 |
1.7766 |
| H12 |
2.4394 |
3.7814 |
3.0597 |
1.0912 |
3.9000 |
4.0940 |
4.6801 |
3.2665 |
4.0940 |
2.9174 |
1.7766 |
| 1.7627 |
| H13 |
2.4394 |
3.0597 |
3.7814 |
1.0912 |
3.2665 |
2.9174 |
4.0940 |
3.9000 |
4.6801 |
4.0940 |
1.7766 |
1.7627 |
|
Maximum atom distance is 4.6801Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
P1 |
C3 |
98.717 |
|
C2 |
P1 |
C4 |
98.717 |
|
C3 |
P1 |
C4 |
98.717 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C2 |
H5 |
111.974 |
|
P1 |
C2 |
H6 |
109.641 |
|
P1 |
C2 |
H7 |
109.641 |
|
P1 |
C3 |
H8 |
111.974 |
|
P1 |
C3 |
H9 |
109.641 |
|
P1 |
C3 |
H10 |
109.641 |
|
P1 |
C4 |
H11 |
111.974 |
|
P1 |
C4 |
H12 |
109.641 |
|
P1 |
C4 |
H13 |
109.641 |
|
H5 |
C2 |
H6 |
108.872 |
|
H5 |
C2 |
H7 |
108.872 |
|
H6 |
C2 |
H7 |
107.740 |
|
H8 |
C3 |
H9 |
108.872 |
|
H8 |
C3 |
H10 |
108.873 |
|
H9 |
C3 |
H10 |
107.740 |
|
H11 |
C4 |
H12 |
108.873 |
|
H11 |
C4 |
H13 |
108.872 |
|
H12 |
C4 |
H13 |
107.740 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.