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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 (trimethyl arsine)
1A1 C3V
1910171554
InChI=1S/C3H9As/c1-4(2)3/h1-3H3 INChIKey=HTDIUWINAKAPER-UHFFFAOYSA-N
MP2=FULL/cc-pVTZ
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 |
1.6675 |
-0.5157 |
|
1.5911 |
-0.4990 |
-0.5157 |
| C3 |
1.4441 |
-0.8338 |
-0.5157 |
|
-0.3634 |
1.6274 |
-0.5157 |
| C4 |
-1.4441 |
-0.8338 |
-0.5157 |
|
-1.2277 |
-1.1284 |
-0.5157 |
| H5 |
0.0000 |
1.4896 |
-1.5864 |
|
1.4213 |
-0.4457 |
-1.5864 |
| H6 |
1.2900 |
-0.7448 |
-1.5864 |
|
-0.3247 |
1.4538 |
-1.5864 |
| H7 |
-1.2900 |
-0.7448 |
-1.5864 |
|
-1.0967 |
-1.0080 |
-1.5864 |
| H8 |
-0.8796 |
2.2406 |
-0.2439 |
|
1.8747 |
-1.5097 |
-0.2439 |
| H9 |
2.3802 |
-0.3586 |
-0.2439 |
|
0.3701 |
2.3784 |
-0.2439 |
| H10 |
-1.5006 |
-1.8820 |
-0.2439 |
|
-2.2448 |
-0.8687 |
-0.2439 |
| H11 |
0.8796 |
2.2406 |
-0.2439 |
|
2.4011 |
0.1688 |
-0.2439 |
| H12 |
1.5006 |
-1.8820 |
-0.2439 |
|
-1.3467 |
1.9950 |
-0.2439 |
| H13 |
-2.3802 |
-0.3586 |
-0.2439 |
|
-1.0544 |
-2.1638 |
-0.2439 |
Atom - Atom Distances (Å)
| |
As1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| As1 |
| 1.9369 |
1.9369 |
1.9369 |
2.5391 |
2.5391 |
2.5391 |
2.5106 |
2.5106 |
2.5106 |
2.5106 |
2.5106 |
2.5106 |
| C2 |
1.9369 |
| 2.8882 |
2.8882 |
1.0854 |
2.9376 |
2.9376 |
1.0844 |
3.1376 |
3.8633 |
1.0844 |
3.8633 |
3.1376 |
| C3 |
1.9369 |
2.8882 |
| 2.8882 |
2.9376 |
1.0854 |
2.9376 |
3.8633 |
1.0844 |
3.1376 |
3.1376 |
1.0844 |
3.8633 |
| C4 |
1.9369 |
2.8882 |
2.8882 |
| 2.9376 |
2.9376 |
1.0854 |
3.1376 |
3.8633 |
1.0844 |
3.8633 |
3.1376 |
1.0844 |
| H5 |
2.5391 |
1.0854 |
2.9376 |
2.9376 |
| 2.5800 |
2.5800 |
1.7720 |
3.2990 |
3.9271 |
1.7720 |
3.9271 |
3.2990 |
| H6 |
2.5391 |
2.9376 |
1.0854 |
2.9376 |
2.5800 |
| 2.5800 |
3.9271 |
1.7720 |
3.2990 |
3.2990 |
1.7720 |
3.9271 |
| H7 |
2.5391 |
2.9376 |
2.9376 |
1.0854 |
2.5800 |
2.5800 |
| 3.2990 |
3.9271 |
1.7720 |
3.9271 |
3.2990 |
1.7720 |
| H8 |
2.5106 |
1.0844 |
3.8633 |
3.1376 |
1.7720 |
3.9271 |
3.2990 |
| 4.1691 |
4.1691 |
1.7591 |
4.7604 |
3.0013 |
| H9 |
2.5106 |
3.1376 |
1.0844 |
3.8633 |
3.2990 |
1.7720 |
3.9271 |
4.1691 |
| 4.1691 |
3.0013 |
1.7591 |
4.7604 |
| H10 |
2.5106 |
3.8633 |
3.1376 |
1.0844 |
3.9271 |
3.2990 |
1.7720 |
4.1691 |
4.1691 |
| 4.7604 |
3.0013 |
1.7591 |
| H11 |
2.5106 |
1.0844 |
3.1376 |
3.8633 |
1.7720 |
3.2990 |
3.9271 |
1.7591 |
3.0013 |
4.7604 |
| 4.1691 |
4.1691 |
| H12 |
2.5106 |
3.8633 |
1.0844 |
3.1376 |
3.9271 |
1.7720 |
3.2990 |
4.7604 |
1.7591 |
3.0013 |
4.1691 |
| 4.1691 |
| H13 |
2.5106 |
3.1376 |
3.8633 |
1.0844 |
3.2990 |
3.9271 |
1.7720 |
3.0013 |
4.7604 |
1.7591 |
4.1691 |
4.1691 |
|
Maximum atom distance is 4.7604Å
between atoms H9 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
As1 |
C3 |
96.414 |
|
C2 |
As1 |
C4 |
96.414 |
|
C3 |
As1 |
C4 |
96.414 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
As1 |
C2 |
H5 |
111.149 |
|
As1 |
C2 |
H8 |
109.114 |
|
As1 |
C2 |
H11 |
109.114 |
|
As1 |
C3 |
H6 |
111.149 |
|
As1 |
C3 |
H9 |
109.114 |
|
As1 |
C3 |
H12 |
109.114 |
|
As1 |
C4 |
H7 |
111.149 |
|
As1 |
C4 |
H10 |
109.114 |
|
As1 |
C4 |
H13 |
109.114 |
|
H5 |
C2 |
H8 |
109.506 |
|
H5 |
C2 |
H11 |
109.506 |
|
H6 |
C3 |
H9 |
109.506 |
|
H6 |
C3 |
H12 |
109.506 |
|
H7 |
C4 |
H10 |
109.506 |
|
H7 |
C4 |
H13 |
109.506 |
|
H8 |
C2 |
H11 |
108.405 |
|
H9 |
C3 |
H12 |
108.405 |
|
H10 |
C4 |
H13 |
108.405 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.