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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
mPW1PW91/aug-cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0000 |
0.0000 |
0.6002 |
|
-0.0000 |
-0.0000 |
-0.6002 |
| C2 |
0.0000 |
1.6355 |
-0.2783 |
|
0.0000 |
1.6355 |
0.2783 |
| C3 |
1.4164 |
-0.8178 |
-0.2783 |
|
1.4164 |
-0.8178 |
0.2783 |
| C4 |
-1.4164 |
-0.8178 |
-0.2783 |
|
-1.4164 |
-0.8178 |
0.2783 |
| H5 |
0.0000 |
1.5251 |
-1.3720 |
|
0.0000 |
1.5251 |
1.3720 |
| H6 |
-0.8856 |
2.2102 |
0.0202 |
|
-0.8856 |
2.2102 |
-0.0202 |
| H7 |
0.8856 |
2.2102 |
0.0202 |
|
0.8856 |
2.2102 |
-0.0202 |
| H8 |
1.3208 |
-0.7625 |
-1.3720 |
|
1.3208 |
-0.7625 |
1.3720 |
| H9 |
2.3569 |
-0.3382 |
0.0202 |
|
2.3569 |
-0.3382 |
-0.0202 |
| H10 |
1.4713 |
-1.8721 |
0.0202 |
|
1.4713 |
-1.8721 |
-0.0202 |
| H11 |
-1.3208 |
-0.7625 |
-1.3720 |
|
-1.3208 |
-0.7625 |
1.3720 |
| H12 |
-1.4713 |
-1.8721 |
0.0202 |
|
-1.4713 |
-1.8721 |
-0.0202 |
| H13 |
-2.3569 |
-0.3382 |
0.0202 |
|
-2.3569 |
-0.3382 |
-0.0202 |
Atom - Atom Distances (Å)
| |
P1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| P1 |
| 1.8565 |
1.8565 |
1.8565 |
2.4931 |
2.4507 |
2.4507 |
2.4931 |
2.4507 |
2.4507 |
2.4931 |
2.4507 |
2.4507 |
| C2 |
1.8565 |
| 2.8328 |
2.8328 |
1.0993 |
1.0971 |
1.0971 |
2.9481 |
3.0886 |
3.8154 |
2.9481 |
3.8154 |
3.0886 |
| C3 |
1.8565 |
2.8328 |
| 2.8328 |
2.9481 |
3.8154 |
3.0886 |
1.0993 |
1.0971 |
1.0971 |
2.9481 |
3.0886 |
3.8154 |
| C4 |
1.8565 |
2.8328 |
2.8328 |
| 2.9481 |
3.0886 |
3.8154 |
2.9481 |
3.8154 |
3.0886 |
1.0993 |
1.0971 |
1.0971 |
| H5 |
2.4931 |
1.0993 |
2.9481 |
2.9481 |
| 1.7865 |
1.7865 |
2.6415 |
3.3113 |
3.9552 |
2.6415 |
3.9552 |
3.3113 |
| H6 |
2.4507 |
1.0971 |
3.8154 |
3.0886 |
1.7865 |
| 1.7712 |
3.9552 |
4.1241 |
4.7138 |
3.3113 |
4.1241 |
2.9426 |
| H7 |
2.4507 |
1.0971 |
3.0886 |
3.8154 |
1.7865 |
1.7712 |
| 3.3113 |
2.9426 |
4.1241 |
3.9552 |
4.7138 |
4.1241 |
| H8 |
2.4931 |
2.9481 |
1.0993 |
2.9481 |
2.6415 |
3.9552 |
3.3113 |
| 1.7865 |
1.7865 |
2.6415 |
3.3113 |
3.9552 |
| H9 |
2.4507 |
3.0886 |
1.0971 |
3.8154 |
3.3113 |
4.1241 |
2.9426 |
1.7865 |
| 1.7712 |
3.9552 |
4.1241 |
4.7138 |
| H10 |
2.4507 |
3.8154 |
1.0971 |
3.0886 |
3.9552 |
4.7138 |
4.1241 |
1.7865 |
1.7712 |
| 3.3113 |
2.9426 |
4.1241 |
| H11 |
2.4931 |
2.9481 |
2.9481 |
1.0993 |
2.6415 |
3.3113 |
3.9552 |
2.6415 |
3.9552 |
3.3113 |
| 1.7865 |
1.7865 |
| H12 |
2.4507 |
3.8154 |
3.0886 |
1.0971 |
3.9552 |
4.1241 |
4.7138 |
3.3113 |
4.1241 |
2.9426 |
1.7865 |
| 1.7712 |
| H13 |
2.4507 |
3.0886 |
3.8154 |
1.0971 |
3.3113 |
2.9426 |
4.1241 |
3.9552 |
4.7138 |
4.1241 |
1.7865 |
1.7712 |
|
Maximum atom distance is 4.7138Å
between atoms H9 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
P1 |
C3 |
99.448 |
|
C2 |
P1 |
C4 |
99.448 |
|
C3 |
P1 |
C4 |
99.448 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C2 |
H5 |
112.474 |
|
P1 |
C2 |
H6 |
109.437 |
|
P1 |
C2 |
H7 |
109.437 |
|
P1 |
C3 |
H8 |
112.474 |
|
P1 |
C3 |
H9 |
109.437 |
|
P1 |
C3 |
H10 |
109.437 |
|
P1 |
C4 |
H11 |
112.474 |
|
P1 |
C4 |
H12 |
109.437 |
|
P1 |
C4 |
H13 |
109.437 |
|
H5 |
C2 |
H6 |
108.861 |
|
H5 |
C2 |
H7 |
108.861 |
|
H6 |
C2 |
H7 |
107.650 |
|
H8 |
C3 |
H9 |
108.861 |
|
H8 |
C3 |
H10 |
108.861 |
|
H9 |
C3 |
H10 |
107.650 |
|
H11 |
C4 |
H12 |
108.861 |
|
H11 |
C4 |
H13 |
108.861 |
|
H12 |
C4 |
H13 |
107.650 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.