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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
B3LYP/TZVP
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0000 |
0.0000 |
0.6048 |
|
-0.0000 |
0.0000 |
-0.6048 |
| C2 |
0.0000 |
1.6455 |
-0.2811 |
|
0.0000 |
1.6455 |
0.2811 |
| C3 |
1.4250 |
-0.8227 |
-0.2811 |
|
1.4250 |
-0.8227 |
0.2811 |
| C4 |
-1.4250 |
-0.8227 |
-0.2811 |
|
-1.4250 |
-0.8227 |
0.2811 |
| H5 |
0.0000 |
1.5362 |
-1.3688 |
|
0.0000 |
1.5362 |
1.3688 |
| H6 |
-0.8808 |
2.2175 |
0.0157 |
|
-0.8808 |
2.2175 |
-0.0157 |
| H7 |
0.8808 |
2.2175 |
0.0157 |
|
0.8808 |
2.2175 |
-0.0157 |
| H8 |
1.3304 |
-0.7681 |
-1.3688 |
|
1.3304 |
-0.7681 |
1.3688 |
| H9 |
2.3608 |
-0.3459 |
0.0157 |
|
2.3608 |
-0.3459 |
-0.0157 |
| H10 |
1.4800 |
-1.8716 |
0.0157 |
|
1.4800 |
-1.8716 |
-0.0157 |
| H11 |
-1.3304 |
-0.7681 |
-1.3688 |
|
-1.3304 |
-0.7681 |
1.3688 |
| H12 |
-1.4800 |
-1.8716 |
0.0157 |
|
-1.4800 |
-1.8716 |
-0.0157 |
| H13 |
-2.3608 |
-0.3459 |
0.0157 |
|
-2.3608 |
-0.3459 |
-0.0157 |
Atom - Atom Distances (Å)
| |
P1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| P1 |
| 1.8688 |
1.8688 |
1.8688 |
2.5010 |
2.4577 |
2.4577 |
2.5010 |
2.4577 |
2.4577 |
2.5010 |
2.4577 |
2.4577 |
| C2 |
1.8688 |
| 2.8500 |
2.8500 |
1.0932 |
1.0914 |
1.0914 |
2.9629 |
3.1028 |
3.8273 |
2.9629 |
3.8273 |
3.1028 |
| C3 |
1.8688 |
2.8500 |
| 2.8500 |
2.9629 |
3.8273 |
3.1028 |
1.0932 |
1.0914 |
1.0914 |
2.9629 |
3.1028 |
3.8273 |
| C4 |
1.8688 |
2.8500 |
2.8500 |
| 2.9629 |
3.1028 |
3.8273 |
2.9629 |
3.8273 |
3.1028 |
1.0932 |
1.0914 |
1.0914 |
| H5 |
2.5010 |
1.0932 |
2.9629 |
2.9629 |
| 1.7767 |
1.7767 |
2.6608 |
3.3215 |
3.9649 |
2.6608 |
3.9649 |
3.3215 |
| H6 |
2.4577 |
1.0914 |
3.8273 |
3.1028 |
1.7767 |
| 1.7617 |
3.9649 |
4.1327 |
4.7216 |
3.3215 |
4.1327 |
2.9600 |
| H7 |
2.4577 |
1.0914 |
3.1028 |
3.8273 |
1.7767 |
1.7617 |
| 3.3215 |
2.9600 |
4.1327 |
3.9649 |
4.7216 |
4.1327 |
| H8 |
2.5010 |
2.9629 |
1.0932 |
2.9629 |
2.6608 |
3.9649 |
3.3215 |
| 1.7767 |
1.7767 |
2.6608 |
3.3215 |
3.9649 |
| H9 |
2.4577 |
3.1028 |
1.0914 |
3.8273 |
3.3215 |
4.1327 |
2.9600 |
1.7767 |
| 1.7617 |
3.9649 |
4.1327 |
4.7216 |
| H10 |
2.4577 |
3.8273 |
1.0914 |
3.1028 |
3.9649 |
4.7216 |
4.1327 |
1.7767 |
1.7617 |
| 3.3215 |
2.9600 |
4.1327 |
| H11 |
2.5010 |
2.9629 |
2.9629 |
1.0932 |
2.6608 |
3.3215 |
3.9649 |
2.6608 |
3.9649 |
3.3215 |
| 1.7767 |
1.7767 |
| H12 |
2.4577 |
3.8273 |
3.1028 |
1.0914 |
3.9649 |
4.1327 |
4.7216 |
3.3215 |
4.1327 |
2.9600 |
1.7767 |
| 1.7617 |
| H13 |
2.4577 |
3.1028 |
3.8273 |
1.0914 |
3.3215 |
2.9600 |
4.1327 |
3.9649 |
4.7216 |
4.1327 |
1.7767 |
1.7617 |
|
Maximum atom distance is 4.7216Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
P1 |
C3 |
99.380 |
|
C2 |
P1 |
C4 |
99.380 |
|
C3 |
P1 |
C4 |
99.380 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C2 |
H5 |
112.559 |
|
P1 |
C2 |
H6 |
109.428 |
|
P1 |
C2 |
H7 |
109.428 |
|
P1 |
C3 |
H8 |
112.559 |
|
P1 |
C3 |
H9 |
109.428 |
|
P1 |
C3 |
H10 |
109.428 |
|
P1 |
C4 |
H11 |
112.559 |
|
P1 |
C4 |
H12 |
109.428 |
|
P1 |
C4 |
H13 |
109.428 |
|
H5 |
C2 |
H6 |
108.838 |
|
H5 |
C2 |
H7 |
108.838 |
|
H6 |
C2 |
H7 |
107.624 |
|
H8 |
C3 |
H9 |
108.838 |
|
H8 |
C3 |
H10 |
108.838 |
|
H9 |
C3 |
H10 |
107.624 |
|
H11 |
C4 |
H12 |
108.838 |
|
H11 |
C4 |
H13 |
108.838 |
|
H12 |
C4 |
H13 |
107.624 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.