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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
CISD/6-311G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| As1 |
0.0000 |
0.0000 |
0.4675 |
|
-0.0000 |
-0.0000 |
-0.4675 |
| C2 |
0.0000 |
1.7036 |
-0.5118 |
|
1.7036 |
0.0000 |
0.5118 |
| C3 |
1.4753 |
-0.8518 |
-0.5118 |
|
-0.8518 |
-1.4753 |
0.5118 |
| C4 |
-1.4753 |
-0.8518 |
-0.5118 |
|
-0.8518 |
1.4753 |
0.5118 |
| H5 |
0.0000 |
1.5424 |
-1.5885 |
|
1.5424 |
0.0000 |
1.5885 |
| H6 |
1.3358 |
-0.7712 |
-1.5885 |
|
-0.7712 |
-1.3358 |
1.5885 |
| H7 |
-1.3358 |
-0.7712 |
-1.5885 |
|
-0.7712 |
1.3358 |
1.5885 |
| H8 |
-0.8804 |
2.2830 |
-0.2416 |
|
2.2830 |
0.8804 |
0.2416 |
| H9 |
2.4173 |
-0.3790 |
-0.2416 |
|
-0.3790 |
-2.4173 |
0.2416 |
| H10 |
-1.5369 |
-1.9040 |
-0.2416 |
|
-1.9040 |
1.5369 |
0.2416 |
| H11 |
0.8804 |
2.2830 |
-0.2416 |
|
2.2830 |
-0.8804 |
0.2416 |
| H12 |
1.5369 |
-1.9040 |
-0.2416 |
|
-1.9040 |
-1.5369 |
0.2416 |
| H13 |
-2.4173 |
-0.3790 |
-0.2416 |
|
-0.3790 |
2.4173 |
0.2416 |
Atom - Atom Distances (Å)
| |
As1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| As1 |
| 1.9650 |
1.9650 |
1.9650 |
2.5702 |
2.5702 |
2.5702 |
2.5475 |
2.5475 |
2.5475 |
2.5475 |
2.5475 |
2.5475 |
| C2 |
1.9650 |
| 2.9507 |
2.9507 |
1.0887 |
3.0113 |
3.0113 |
1.0881 |
3.2021 |
3.9306 |
1.0881 |
3.9306 |
3.2021 |
| C3 |
1.9650 |
2.9507 |
| 2.9507 |
3.0113 |
1.0887 |
3.0113 |
3.9306 |
1.0881 |
3.2021 |
3.2021 |
1.0881 |
3.9306 |
| C4 |
1.9650 |
2.9507 |
2.9507 |
| 3.0113 |
3.0113 |
1.0887 |
3.2021 |
3.9306 |
1.0881 |
3.9306 |
3.2021 |
1.0881 |
| H5 |
2.5702 |
1.0887 |
3.0113 |
3.0113 |
| 2.6715 |
2.6715 |
1.7714 |
3.3689 |
4.0067 |
1.7714 |
4.0067 |
3.3689 |
| H6 |
2.5702 |
3.0113 |
1.0887 |
3.0113 |
2.6715 |
| 2.6715 |
4.0067 |
1.7714 |
3.3689 |
3.3689 |
1.7714 |
4.0067 |
| H7 |
2.5702 |
3.0113 |
3.0113 |
1.0887 |
2.6715 |
2.6715 |
| 3.3689 |
4.0067 |
1.7714 |
4.0067 |
3.3689 |
1.7714 |
| H8 |
2.5475 |
1.0881 |
3.9306 |
3.2021 |
1.7714 |
4.0067 |
3.3689 |
| 4.2381 |
4.2381 |
1.7608 |
4.8347 |
3.0738 |
| H9 |
2.5475 |
3.2021 |
1.0881 |
3.9306 |
3.3689 |
1.7714 |
4.0067 |
4.2381 |
| 4.2381 |
3.0738 |
1.7608 |
4.8347 |
| H10 |
2.5475 |
3.9306 |
3.2021 |
1.0881 |
4.0067 |
3.3689 |
1.7714 |
4.2381 |
4.2381 |
| 4.8347 |
3.0738 |
1.7608 |
| H11 |
2.5475 |
1.0881 |
3.2021 |
3.9306 |
1.7714 |
3.3689 |
4.0067 |
1.7608 |
3.0738 |
4.8347 |
| 4.2381 |
4.2381 |
| H12 |
2.5475 |
3.9306 |
1.0881 |
3.2021 |
4.0067 |
1.7714 |
3.3689 |
4.8347 |
1.7608 |
3.0738 |
4.2381 |
| 4.2381 |
| H13 |
2.5475 |
3.2021 |
3.9306 |
1.0881 |
3.3689 |
4.0067 |
1.7714 |
3.0738 |
4.8347 |
1.7608 |
4.2381 |
4.2381 |
|
Maximum atom distance is 4.8347Å
between atoms H8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
As1 |
C3 |
97.323 |
|
C2 |
As1 |
C4 |
97.323 |
|
C3 |
As1 |
C4 |
97.323 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
As1 |
C2 |
H5 |
111.379 |
|
As1 |
C2 |
H8 |
109.750 |
|
As1 |
C2 |
H11 |
109.750 |
|
As1 |
C3 |
H6 |
111.379 |
|
As1 |
C3 |
H9 |
109.750 |
|
As1 |
C3 |
H12 |
109.750 |
|
As1 |
C4 |
H7 |
111.379 |
|
As1 |
C4 |
H10 |
109.750 |
|
As1 |
C4 |
H13 |
109.750 |
|
H5 |
C2 |
H8 |
108.932 |
|
H5 |
C2 |
H11 |
108.932 |
|
H6 |
C3 |
H9 |
108.932 |
|
H6 |
C3 |
H12 |
108.932 |
|
H7 |
C4 |
H10 |
108.932 |
|
H7 |
C4 |
H13 |
108.932 |
|
H8 |
C2 |
H11 |
108.027 |
|
H9 |
C3 |
H12 |
108.027 |
|
H10 |
C4 |
H13 |
108.027 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.