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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
CCD/6-31G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| As1 |
0.0000 |
0.0000 |
0.4718 |
|
0.0000 |
0.0000 |
0.4718 |
| C2 |
0.0000 |
1.6959 |
-0.5186 |
|
1.6959 |
-0.0000 |
-0.5186 |
| C3 |
1.4687 |
-0.8480 |
-0.5186 |
|
-0.8480 |
1.4687 |
-0.5186 |
| C4 |
-1.4687 |
-0.8480 |
-0.5186 |
|
-0.8480 |
-1.4687 |
-0.5186 |
| H5 |
0.0000 |
1.5201 |
-1.5936 |
|
1.5201 |
-0.0000 |
-1.5936 |
| H6 |
1.3164 |
-0.7600 |
-1.5936 |
|
-0.7600 |
1.3164 |
-1.5936 |
| H7 |
-1.3164 |
-0.7600 |
-1.5936 |
|
-0.7600 |
-1.3164 |
-1.5936 |
| H8 |
-0.8818 |
2.2712 |
-0.2420 |
|
2.2712 |
-0.8818 |
-0.2420 |
| H9 |
2.4078 |
-0.3719 |
-0.2420 |
|
-0.3719 |
2.4078 |
-0.2420 |
| H10 |
-1.5260 |
-1.8992 |
-0.2420 |
|
-1.8992 |
-1.5260 |
-0.2420 |
| H11 |
0.8818 |
2.2712 |
-0.2420 |
|
2.2712 |
0.8818 |
-0.2420 |
| H12 |
1.5260 |
-1.8992 |
-0.2420 |
|
-1.8992 |
1.5260 |
-0.2420 |
| H13 |
-2.4078 |
-0.3719 |
-0.2420 |
|
-0.3719 |
-2.4078 |
-0.2420 |
Atom - Atom Distances (Å)
| |
As1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| As1 |
| 1.9640 |
1.9640 |
1.9640 |
2.5645 |
2.5645 |
2.5645 |
2.5387 |
2.5387 |
2.5387 |
2.5387 |
2.5387 |
2.5387 |
| C2 |
1.9640 |
| 2.9375 |
2.9375 |
1.0893 |
2.9867 |
2.9867 |
1.0886 |
3.1859 |
3.9154 |
1.0886 |
3.9154 |
3.1859 |
| C3 |
1.9640 |
2.9375 |
| 2.9375 |
2.9867 |
1.0893 |
2.9867 |
3.9154 |
1.0886 |
3.1859 |
3.1859 |
1.0886 |
3.9154 |
| C4 |
1.9640 |
2.9375 |
2.9375 |
| 2.9867 |
2.9867 |
1.0893 |
3.1859 |
3.9154 |
1.0886 |
3.9154 |
3.1859 |
1.0886 |
| H5 |
2.5645 |
1.0893 |
2.9867 |
2.9867 |
| 2.6329 |
2.6329 |
1.7801 |
3.3472 |
3.9809 |
1.7801 |
3.9809 |
3.3472 |
| H6 |
2.5645 |
2.9867 |
1.0893 |
2.9867 |
2.6329 |
| 2.6329 |
3.9809 |
1.7801 |
3.3472 |
3.3472 |
1.7801 |
3.9809 |
| H7 |
2.5645 |
2.9867 |
2.9867 |
1.0893 |
2.6329 |
2.6329 |
| 3.3472 |
3.9809 |
1.7801 |
3.9809 |
3.3472 |
1.7801 |
| H8 |
2.5387 |
1.0886 |
3.9154 |
3.1859 |
1.7801 |
3.9809 |
3.3472 |
| 4.2199 |
4.2199 |
1.7636 |
4.8156 |
3.0520 |
| H9 |
2.5387 |
3.1859 |
1.0886 |
3.9154 |
3.3472 |
1.7801 |
3.9809 |
4.2199 |
| 4.2199 |
3.0520 |
1.7636 |
4.8156 |
| H10 |
2.5387 |
3.9154 |
3.1859 |
1.0886 |
3.9809 |
3.3472 |
1.7801 |
4.2199 |
4.2199 |
| 4.8156 |
3.0520 |
1.7636 |
| H11 |
2.5387 |
1.0886 |
3.1859 |
3.9154 |
1.7801 |
3.3472 |
3.9809 |
1.7636 |
3.0520 |
4.8156 |
| 4.2199 |
4.2199 |
| H12 |
2.5387 |
3.9154 |
1.0886 |
3.1859 |
3.9809 |
1.7801 |
3.3472 |
4.8156 |
1.7636 |
3.0520 |
4.2199 |
| 4.2199 |
| H13 |
2.5387 |
3.1859 |
3.9154 |
1.0886 |
3.3472 |
3.9809 |
1.7801 |
3.0520 |
4.8156 |
1.7636 |
4.2199 |
4.2199 |
|
Maximum atom distance is 4.8156Å
between atoms H9 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
As1 |
C3 |
96.807 |
|
C2 |
As1 |
C4 |
96.807 |
|
C3 |
As1 |
C4 |
96.807 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
As1 |
C2 |
H5 |
110.993 |
|
As1 |
C2 |
H8 |
109.155 |
|
As1 |
C2 |
H11 |
109.155 |
|
As1 |
C3 |
H6 |
110.993 |
|
As1 |
C3 |
H9 |
109.155 |
|
As1 |
C3 |
H12 |
109.155 |
|
As1 |
C4 |
H7 |
110.993 |
|
As1 |
C4 |
H10 |
109.155 |
|
As1 |
C4 |
H13 |
109.155 |
|
H5 |
C2 |
H8 |
109.642 |
|
H5 |
C2 |
H11 |
109.642 |
|
H6 |
C3 |
H9 |
109.642 |
|
H6 |
C3 |
H12 |
109.642 |
|
H7 |
C4 |
H10 |
109.642 |
|
H7 |
C4 |
H13 |
109.642 |
|
H8 |
C2 |
H11 |
108.201 |
|
H9 |
C3 |
H12 |
108.201 |
|
H10 |
C4 |
H13 |
108.201 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.