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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
CID/3-21G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0000 |
0.0000 |
0.6317 |
|
-0.0000 |
-0.0000 |
-0.6317 |
| C2 |
0.0000 |
1.6751 |
-0.2947 |
|
1.6751 |
0.0000 |
0.2947 |
| C3 |
1.4507 |
-0.8376 |
-0.2947 |
|
-0.8376 |
1.4507 |
0.2947 |
| C4 |
-1.4507 |
-0.8376 |
-0.2947 |
|
-0.8376 |
-1.4507 |
0.2947 |
| H5 |
0.0000 |
1.5271 |
-1.3776 |
|
1.5271 |
0.0000 |
1.3776 |
| H6 |
-0.8872 |
2.2413 |
-0.0062 |
|
2.2413 |
-0.8872 |
0.0062 |
| H7 |
0.8872 |
2.2413 |
-0.0062 |
|
2.2413 |
0.8872 |
0.0062 |
| H8 |
1.3225 |
-0.7635 |
-1.3776 |
|
-0.7635 |
1.3225 |
1.3776 |
| H9 |
2.3847 |
-0.3523 |
-0.0062 |
|
-0.3523 |
2.3847 |
0.0062 |
| H10 |
1.4974 |
-1.8890 |
-0.0062 |
|
-1.8890 |
1.4974 |
0.0062 |
| H11 |
-1.3225 |
-0.7635 |
-1.3776 |
|
-0.7635 |
-1.3225 |
1.3776 |
| H12 |
-1.4974 |
-1.8890 |
-0.0062 |
|
-1.8890 |
-1.4974 |
0.0062 |
| H13 |
-2.3847 |
-0.3523 |
-0.0062 |
|
-0.3523 |
-2.3847 |
0.0062 |
Atom - Atom Distances (Å)
| |
P1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| P1 |
| 1.9142 |
1.9142 |
1.9142 |
2.5237 |
2.4935 |
2.4935 |
2.5237 |
2.4935 |
2.4935 |
2.5237 |
2.4935 |
2.4935 |
| C2 |
1.9142 |
| 2.9014 |
2.9014 |
1.0929 |
1.0913 |
1.0913 |
2.9780 |
3.1433 |
3.8767 |
2.9780 |
3.8767 |
3.1433 |
| C3 |
1.9142 |
2.9014 |
| 2.9014 |
2.9780 |
3.8767 |
3.1433 |
1.0929 |
1.0913 |
1.0914 |
2.9780 |
3.1433 |
3.8767 |
| C4 |
1.9142 |
2.9014 |
2.9014 |
| 2.9780 |
3.1433 |
3.8767 |
2.9780 |
3.8767 |
3.1433 |
1.0929 |
1.0914 |
1.0913 |
| H5 |
2.5237 |
1.0929 |
2.9780 |
2.9780 |
| 1.7827 |
1.7827 |
2.6449 |
3.3316 |
3.9740 |
2.6449 |
3.9740 |
3.3316 |
| H6 |
2.4935 |
1.0913 |
3.8767 |
3.1433 |
1.7827 |
| 1.7745 |
3.9740 |
4.1752 |
4.7693 |
3.3316 |
4.1752 |
2.9949 |
| H7 |
2.4935 |
1.0913 |
3.1433 |
3.8767 |
1.7827 |
1.7745 |
| 3.3316 |
2.9949 |
4.1752 |
3.9740 |
4.7693 |
4.1752 |
| H8 |
2.5237 |
2.9780 |
1.0929 |
2.9780 |
2.6449 |
3.9740 |
3.3316 |
| 1.7827 |
1.7827 |
2.6449 |
3.3316 |
3.9740 |
| H9 |
2.4935 |
3.1433 |
1.0913 |
3.8767 |
3.3316 |
4.1752 |
2.9949 |
1.7827 |
| 1.7745 |
3.9740 |
4.1752 |
4.7693 |
| H10 |
2.4935 |
3.8767 |
1.0914 |
3.1433 |
3.9740 |
4.7693 |
4.1752 |
1.7827 |
1.7745 |
| 3.3316 |
2.9949 |
4.1752 |
| H11 |
2.5237 |
2.9780 |
2.9780 |
1.0929 |
2.6449 |
3.3316 |
3.9740 |
2.6449 |
3.9740 |
3.3316 |
| 1.7827 |
1.7827 |
| H12 |
2.4935 |
3.8767 |
3.1433 |
1.0914 |
3.9740 |
4.1752 |
4.7693 |
3.3316 |
4.1752 |
2.9949 |
1.7827 |
| 1.7745 |
| H13 |
2.4935 |
3.1433 |
3.8767 |
1.0913 |
3.3316 |
2.9949 |
4.1752 |
3.9740 |
4.7693 |
4.1752 |
1.7827 |
1.7745 |
|
Maximum atom distance is 4.7693Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
P1 |
C3 |
98.551 |
|
C2 |
P1 |
C4 |
98.551 |
|
C3 |
P1 |
C4 |
98.551 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C2 |
H5 |
111.156 |
|
P1 |
C2 |
H6 |
109.028 |
|
P1 |
C2 |
H7 |
109.028 |
|
P1 |
C3 |
H8 |
111.156 |
|
P1 |
C3 |
H9 |
109.028 |
|
P1 |
C3 |
H10 |
109.028 |
|
P1 |
C4 |
H11 |
111.156 |
|
P1 |
C4 |
H12 |
109.028 |
|
P1 |
C4 |
H13 |
109.028 |
|
H5 |
C2 |
H6 |
109.407 |
|
H5 |
C2 |
H7 |
109.407 |
|
H6 |
C2 |
H7 |
108.776 |
|
H8 |
C3 |
H9 |
109.407 |
|
H8 |
C3 |
H10 |
109.407 |
|
H9 |
C3 |
H10 |
108.776 |
|
H11 |
C4 |
H12 |
109.407 |
|
H11 |
C4 |
H13 |
109.407 |
|
H12 |
C4 |
H13 |
108.776 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.