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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
HF/STO-3G
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
0.0000 |
0.0000 |
0.6136 |
|
0.0000 |
0.0000 |
0.6136 |
C2 |
0.0000 |
1.6085 |
-0.2816 |
|
1.5381 |
0.4705 |
-0.2816 |
C3 |
1.3930 |
-0.8043 |
-0.2816 |
|
-1.1765 |
1.0968 |
-0.2816 |
C4 |
-1.3930 |
-0.8043 |
-0.2816 |
|
-0.3616 |
-1.5673 |
-0.2816 |
H5 |
0.0000 |
1.4920 |
-1.3596 |
|
1.4267 |
0.4364 |
-1.3596 |
H6 |
-0.8739 |
2.1883 |
-0.0093 |
|
2.3482 |
-0.1956 |
-0.0093 |
H7 |
0.8739 |
2.1883 |
-0.0093 |
|
1.8370 |
1.4758 |
-0.0093 |
H8 |
1.2921 |
-0.7460 |
-1.3596 |
|
-1.0913 |
1.0174 |
-1.3596 |
H9 |
2.3321 |
-0.3373 |
-0.0093 |
|
-1.0047 |
2.1314 |
-0.0093 |
H10 |
1.4582 |
-1.8509 |
-0.0093 |
|
-2.1965 |
0.8530 |
-0.0093 |
H11 |
-1.2921 |
-0.7460 |
-1.3596 |
|
-0.3354 |
-1.4538 |
-1.3596 |
H12 |
-1.4582 |
-1.8509 |
-0.0093 |
|
-1.3435 |
-1.9358 |
-0.0093 |
H13 |
-2.3321 |
-0.3373 |
-0.0093 |
|
0.3596 |
-2.3287 |
-0.0093 |
Atom - Atom Distances (Å)
|
P1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
P1 |
| 1.8408 |
1.8408 |
1.8408 |
2.4737 |
2.4373 |
2.4373 |
2.4737 |
2.4373 |
2.4373 |
2.4737 |
2.4373 |
2.4373 |
C2 |
1.8408 |
| 2.7860 |
2.7860 |
1.0843 |
1.0835 |
1.0835 |
2.8940 |
3.0494 |
3.7641 |
2.8940 |
3.7641 |
3.0494 |
C3 |
1.8408 |
2.7860 |
| 2.7860 |
2.8940 |
3.7641 |
3.0494 |
1.0843 |
1.0835 |
1.0835 |
2.8940 |
3.0494 |
3.7641 |
C4 |
1.8408 |
2.7860 |
2.7860 |
| 2.8940 |
3.0494 |
3.7641 |
2.8940 |
3.7641 |
3.0494 |
1.0843 |
1.0835 |
1.0835 |
H5 |
2.4737 |
1.0843 |
2.8940 |
2.8940 |
| 1.7527 |
1.7527 |
2.5841 |
3.2570 |
3.8890 |
2.5841 |
3.8890 |
3.2570 |
H6 |
2.4373 |
1.0835 |
3.7641 |
3.0494 |
1.7527 |
| 1.7478 |
3.8890 |
4.0813 |
4.6641 |
3.2570 |
4.0813 |
2.9163 |
H7 |
2.4373 |
1.0835 |
3.0494 |
3.7641 |
1.7527 |
1.7478 |
| 3.2570 |
2.9163 |
4.0813 |
3.8890 |
4.6641 |
4.0813 |
H8 |
2.4737 |
2.8940 |
1.0843 |
2.8940 |
2.5841 |
3.8890 |
3.2570 |
| 1.7527 |
1.7527 |
2.5841 |
3.2570 |
3.8890 |
H9 |
2.4373 |
3.0494 |
1.0835 |
3.7641 |
3.2570 |
4.0813 |
2.9163 |
1.7527 |
| 1.7478 |
3.8890 |
4.0813 |
4.6641 |
H10 |
2.4373 |
3.7641 |
1.0835 |
3.0494 |
3.8890 |
4.6641 |
4.0813 |
1.7527 |
1.7478 |
| 3.2570 |
2.9163 |
4.0813 |
H11 |
2.4737 |
2.8940 |
2.8940 |
1.0843 |
2.5841 |
3.2570 |
3.8890 |
2.5841 |
3.8890 |
3.2570 |
| 1.7527 |
1.7527 |
H12 |
2.4373 |
3.7641 |
3.0494 |
1.0835 |
3.8890 |
4.0813 |
4.6641 |
3.2570 |
4.0813 |
2.9163 |
1.7527 |
| 1.7478 |
H13 |
2.4373 |
3.0494 |
3.7641 |
1.0835 |
3.2570 |
2.9163 |
4.0813 |
3.8890 |
4.6641 |
4.0813 |
1.7527 |
1.7478 |
|
Maximum atom distance is 4.6641Å
between atoms H9 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
P1 |
C3 |
98.353 |
|
C2 |
P1 |
C4 |
98.353 |
C3 |
P1 |
C4 |
98.353 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
C2 |
H5 |
112.927 |
|
P1 |
C2 |
H6 |
110.202 |
P1 |
C2 |
H7 |
110.202 |
|
P1 |
C3 |
H8 |
112.927 |
P1 |
C3 |
H9 |
110.202 |
|
P1 |
C3 |
H10 |
110.202 |
P1 |
C4 |
H11 |
112.927 |
|
P1 |
C4 |
H12 |
110.202 |
P1 |
C4 |
H13 |
110.202 |
|
H5 |
C2 |
H6 |
107.904 |
H5 |
C2 |
H7 |
107.904 |
|
H6 |
C2 |
H7 |
107.515 |
H8 |
C3 |
H9 |
107.904 |
|
H8 |
C3 |
H10 |
107.904 |
H9 |
C3 |
H10 |
107.515 |
|
H11 |
C4 |
H12 |
107.904 |
H11 |
C4 |
H13 |
107.904 |
|
H12 |
C4 |
H13 |
107.515 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.