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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
CID/6-31G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
0.0000 |
0.0000 |
0.5963 |
|
0.0000 |
0.0000 |
0.5963 |
C2 |
0.0000 |
1.6308 |
-0.2753 |
|
1.0574 |
1.2415 |
-0.2753 |
C3 |
1.4123 |
-0.8154 |
-0.2753 |
|
0.5465 |
-1.5365 |
-0.2753 |
C4 |
-1.4123 |
-0.8154 |
-0.2753 |
|
-1.6039 |
0.2950 |
-0.2753 |
H5 |
0.0000 |
1.5234 |
-1.3614 |
|
0.9877 |
1.1597 |
-1.3614 |
H6 |
-0.8793 |
2.2049 |
0.0159 |
|
0.7602 |
2.2487 |
0.0159 |
H7 |
0.8793 |
2.2049 |
0.0159 |
|
2.0991 |
1.1084 |
0.0159 |
H8 |
1.3193 |
-0.7617 |
-1.3614 |
|
0.5105 |
-1.4353 |
-1.3614 |
H9 |
2.3492 |
-0.3409 |
0.0159 |
|
1.5674 |
-1.7827 |
0.0159 |
H10 |
1.4698 |
-1.8640 |
0.0159 |
|
-0.0896 |
-2.3721 |
0.0159 |
H11 |
-1.3193 |
-0.7617 |
-1.3614 |
|
-1.4982 |
0.2755 |
-1.3614 |
H12 |
-1.4698 |
-1.8640 |
0.0159 |
|
-2.3276 |
-0.4660 |
0.0159 |
H13 |
-2.3492 |
-0.3409 |
0.0159 |
|
-2.0094 |
1.2637 |
0.0159 |
Atom - Atom Distances (Å)
|
P1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
P1 |
| 1.8491 |
1.8491 |
1.8491 |
2.4805 |
2.4437 |
2.4437 |
2.4805 |
2.4437 |
2.4437 |
2.4805 |
2.4437 |
2.4437 |
C2 |
1.8491 |
| 2.8246 |
2.8246 |
1.0913 |
1.0898 |
1.0898 |
2.9400 |
3.0807 |
3.8024 |
2.9400 |
3.8024 |
3.0807 |
C3 |
1.8491 |
2.8246 |
| 2.8246 |
2.9400 |
3.8024 |
3.0807 |
1.0913 |
1.0898 |
1.0898 |
2.9400 |
3.0807 |
3.8024 |
C4 |
1.8491 |
2.8246 |
2.8246 |
| 2.9400 |
3.0807 |
3.8024 |
2.9400 |
3.8024 |
3.0807 |
1.0913 |
1.0898 |
1.0898 |
H5 |
2.4805 |
1.0913 |
2.9400 |
2.9400 |
| 1.7705 |
1.7705 |
2.6385 |
3.3001 |
3.9410 |
2.6385 |
3.9410 |
3.3001 |
H6 |
2.4437 |
1.0898 |
3.8024 |
3.0807 |
1.7705 |
| 1.7587 |
3.9410 |
4.1115 |
4.6983 |
3.3001 |
4.1115 |
2.9396 |
H7 |
2.4437 |
1.0898 |
3.0807 |
3.8024 |
1.7705 |
1.7587 |
| 3.3001 |
2.9396 |
4.1115 |
3.9410 |
4.6983 |
4.1115 |
H8 |
2.4805 |
2.9400 |
1.0913 |
2.9400 |
2.6385 |
3.9410 |
3.3001 |
| 1.7705 |
1.7705 |
2.6385 |
3.3001 |
3.9410 |
H9 |
2.4437 |
3.0807 |
1.0898 |
3.8024 |
3.3001 |
4.1115 |
2.9396 |
1.7705 |
| 1.7587 |
3.9410 |
4.1115 |
4.6983 |
H10 |
2.4437 |
3.8024 |
1.0898 |
3.0807 |
3.9410 |
4.6983 |
4.1115 |
1.7705 |
1.7587 |
| 3.3001 |
2.9396 |
4.1115 |
H11 |
2.4805 |
2.9400 |
2.9400 |
1.0913 |
2.6385 |
3.3001 |
3.9410 |
2.6385 |
3.9410 |
3.3001 |
| 1.7705 |
1.7705 |
H12 |
2.4437 |
3.8024 |
3.0807 |
1.0898 |
3.9410 |
4.1115 |
4.6983 |
3.3001 |
4.1115 |
2.9396 |
1.7705 |
| 1.7587 |
H13 |
2.4437 |
3.0807 |
3.8024 |
1.0898 |
3.3001 |
2.9396 |
4.1115 |
3.9410 |
4.6983 |
4.1115 |
1.7705 |
1.7587 |
|
Maximum atom distance is 4.6983Å
between atoms H9 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
P1 |
C3 |
99.596 |
|
C2 |
P1 |
C4 |
99.596 |
C3 |
P1 |
C4 |
99.596 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
C2 |
H5 |
112.475 |
|
P1 |
C2 |
H6 |
109.793 |
P1 |
C2 |
H7 |
109.793 |
|
P1 |
C3 |
H8 |
112.475 |
P1 |
C3 |
H9 |
109.793 |
|
P1 |
C3 |
H10 |
109.793 |
P1 |
C4 |
H11 |
112.475 |
|
P1 |
C4 |
H12 |
109.793 |
P1 |
C4 |
H13 |
109.793 |
|
H5 |
C2 |
H6 |
108.530 |
H5 |
C2 |
H7 |
108.530 |
|
H6 |
C2 |
H7 |
107.586 |
H8 |
C3 |
H9 |
108.530 |
|
H8 |
C3 |
H10 |
108.530 |
H9 |
C3 |
H10 |
107.586 |
|
H11 |
C4 |
H12 |
108.530 |
H11 |
C4 |
H13 |
108.530 |
|
H12 |
C4 |
H13 |
107.586 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.