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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 As(CH3)3 (trimethyl arsine)
1A1 C3V
1910171554
InChI=1S/C3H9As/c1-4(2)3/h1-3H3 INChIKey=HTDIUWINAKAPER-UHFFFAOYSA-N
B3LYP/TZVP
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| As1 |
0.0000 |
0.0000 |
0.4698 |
|
0.0000 |
0.0000 |
0.4698 |
| C2 |
0.0000 |
1.7309 |
-0.5157 |
|
1.7298 |
0.0615 |
-0.5157 |
| C3 |
1.4990 |
-0.8655 |
-0.5157 |
|
-0.9182 |
1.4673 |
-0.5157 |
| C4 |
-1.4990 |
-0.8655 |
-0.5157 |
|
-0.8116 |
-1.5288 |
-0.5157 |
| H5 |
0.0000 |
1.5816 |
-1.5973 |
|
1.5806 |
0.0562 |
-1.5973 |
| H6 |
1.3697 |
-0.7908 |
-1.5973 |
|
-0.8390 |
1.3408 |
-1.5973 |
| H7 |
-1.3697 |
-0.7908 |
-1.5973 |
|
-0.7416 |
-1.3970 |
-1.5973 |
| H8 |
-0.8836 |
2.3061 |
-0.2382 |
|
2.3360 |
-0.8011 |
-0.2382 |
| H9 |
2.4389 |
-0.3878 |
-0.2382 |
|
-0.4742 |
2.4236 |
-0.2382 |
| H10 |
-1.5553 |
-1.9182 |
-0.2382 |
|
-1.8618 |
-1.6225 |
-0.2382 |
| H11 |
0.8836 |
2.3061 |
-0.2382 |
|
2.2732 |
0.9650 |
-0.2382 |
| H12 |
1.5553 |
-1.9182 |
-0.2382 |
|
-1.9723 |
1.4861 |
-0.2382 |
| H13 |
-2.4389 |
-0.3878 |
-0.2382 |
|
-0.3009 |
-2.4511 |
-0.2382 |
Atom - Atom Distances (Å)
| |
As1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| As1 |
| 1.9918 |
1.9918 |
1.9918 |
2.6029 |
2.6029 |
2.6029 |
2.5690 |
2.5690 |
2.5690 |
2.5690 |
2.5690 |
2.5690 |
| C2 |
1.9918 |
| 2.9980 |
2.9980 |
1.0919 |
3.0668 |
3.0668 |
1.0902 |
3.2426 |
3.9765 |
1.0902 |
3.9765 |
3.2426 |
| C3 |
1.9918 |
2.9980 |
| 2.9980 |
3.0668 |
1.0919 |
3.0668 |
3.9765 |
1.0902 |
3.2426 |
3.2426 |
1.0902 |
3.9765 |
| C4 |
1.9918 |
2.9980 |
2.9980 |
| 3.0668 |
3.0668 |
1.0919 |
3.2426 |
3.9765 |
1.0902 |
3.9765 |
3.2426 |
1.0902 |
| H5 |
2.6029 |
1.0919 |
3.0668 |
3.0668 |
| 2.7395 |
2.7395 |
1.7756 |
3.4168 |
4.0639 |
1.7756 |
4.0639 |
3.4168 |
| H6 |
2.6029 |
3.0668 |
1.0919 |
3.0668 |
2.7395 |
| 2.7395 |
4.0639 |
1.7756 |
3.4168 |
3.4168 |
1.7756 |
4.0639 |
| H7 |
2.6029 |
3.0668 |
3.0668 |
1.0919 |
2.7395 |
2.7395 |
| 3.4168 |
4.0639 |
1.7756 |
4.0639 |
3.4168 |
1.7756 |
| H8 |
2.5690 |
1.0902 |
3.9765 |
3.2426 |
1.7756 |
4.0639 |
3.4168 |
| 4.2774 |
4.2774 |
1.7672 |
4.8778 |
3.1106 |
| H9 |
2.5690 |
3.2426 |
1.0902 |
3.9765 |
3.4168 |
1.7756 |
4.0639 |
4.2774 |
| 4.2774 |
3.1106 |
1.7672 |
4.8778 |
| H10 |
2.5690 |
3.9765 |
3.2426 |
1.0902 |
4.0639 |
3.4168 |
1.7756 |
4.2774 |
4.2774 |
| 4.8778 |
3.1106 |
1.7672 |
| H11 |
2.5690 |
1.0902 |
3.2426 |
3.9765 |
1.7756 |
3.4168 |
4.0639 |
1.7672 |
3.1106 |
4.8778 |
| 4.2774 |
4.2774 |
| H12 |
2.5690 |
3.9765 |
1.0902 |
3.2426 |
4.0639 |
1.7756 |
3.4168 |
4.8778 |
1.7672 |
3.1106 |
4.2774 |
| 4.2774 |
| H13 |
2.5690 |
3.2426 |
3.9765 |
1.0902 |
3.4168 |
4.0639 |
1.7756 |
3.1106 |
4.8778 |
1.7672 |
4.2774 |
4.2774 |
|
Maximum atom distance is 4.8778Å
between atoms H8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
As1 |
C3 |
97.628 |
|
C2 |
As1 |
C4 |
97.628 |
|
C3 |
As1 |
C4 |
97.628 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
As1 |
C2 |
H5 |
111.800 |
|
As1 |
C2 |
H8 |
109.419 |
|
As1 |
C2 |
H11 |
109.419 |
|
As1 |
C3 |
H6 |
111.800 |
|
As1 |
C3 |
H9 |
109.419 |
|
As1 |
C3 |
H12 |
109.419 |
|
As1 |
C4 |
H7 |
111.800 |
|
As1 |
C4 |
H10 |
109.419 |
|
As1 |
C4 |
H13 |
109.419 |
|
H5 |
C2 |
H8 |
108.923 |
|
H5 |
C2 |
H11 |
108.923 |
|
H6 |
C3 |
H9 |
108.923 |
|
H6 |
C3 |
H12 |
108.923 |
|
H7 |
C4 |
H10 |
108.923 |
|
H7 |
C4 |
H13 |
108.923 |
|
H8 |
C2 |
H11 |
108.287 |
|
H9 |
C3 |
H12 |
108.287 |
|
H10 |
C4 |
H13 |
108.287 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.