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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
B3PW91/6-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| As1 |
0.0000 |
0.0000 |
0.4687 |
|
0.0000 |
-0.0000 |
0.4687 |
| C2 |
0.0000 |
1.6981 |
-0.5159 |
|
1.6981 |
0.0000 |
-0.5159 |
| C3 |
1.4706 |
-0.8490 |
-0.5159 |
|
-0.8490 |
1.4706 |
-0.5159 |
| C4 |
-1.4706 |
-0.8490 |
-0.5159 |
|
-0.8490 |
-1.4706 |
-0.5159 |
| H5 |
0.0000 |
1.5349 |
-1.5980 |
|
1.5349 |
0.0000 |
-1.5980 |
| H6 |
1.3293 |
-0.7675 |
-1.5980 |
|
-0.7675 |
1.3293 |
-1.5980 |
| H7 |
-1.3293 |
-0.7675 |
-1.5980 |
|
-0.7675 |
-1.3293 |
-1.5980 |
| H8 |
-0.8850 |
2.2743 |
-0.2311 |
|
2.2743 |
-0.8850 |
-0.2311 |
| H9 |
2.4121 |
-0.3707 |
-0.2311 |
|
-0.3707 |
2.4121 |
-0.2311 |
| H10 |
-1.5271 |
-1.9036 |
-0.2311 |
|
-1.9036 |
-1.5271 |
-0.2311 |
| H11 |
0.8850 |
2.2743 |
-0.2311 |
|
2.2743 |
0.8850 |
-0.2311 |
| H12 |
1.5271 |
-1.9036 |
-0.2311 |
|
-1.9036 |
1.5271 |
-0.2311 |
| H13 |
-2.4121 |
-0.3707 |
-0.2311 |
|
-0.3707 |
-2.4121 |
-0.2311 |
Atom - Atom Distances (Å)
| |
As1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| As1 |
| 1.9628 |
1.9628 |
1.9628 |
2.5743 |
2.5743 |
2.5743 |
2.5388 |
2.5388 |
2.5388 |
2.5388 |
2.5388 |
2.5388 |
| C2 |
1.9628 |
| 2.9411 |
2.9411 |
1.0943 |
3.0028 |
3.0028 |
1.0938 |
3.1905 |
3.9224 |
1.0938 |
3.9224 |
3.1905 |
| C3 |
1.9628 |
2.9411 |
| 2.9411 |
3.0028 |
1.0943 |
3.0028 |
3.9224 |
1.0938 |
3.1905 |
3.1905 |
1.0938 |
3.9224 |
| C4 |
1.9628 |
2.9411 |
2.9411 |
| 3.0028 |
3.0028 |
1.0943 |
3.1905 |
3.9224 |
1.0938 |
3.9224 |
3.1905 |
1.0938 |
| H5 |
2.5743 |
1.0943 |
3.0028 |
3.0028 |
| 2.6586 |
2.6586 |
1.7884 |
3.3642 |
4.0030 |
1.7884 |
4.0030 |
3.3642 |
| H6 |
2.5743 |
3.0028 |
1.0943 |
3.0028 |
2.6586 |
| 2.6586 |
4.0030 |
1.7884 |
3.3642 |
3.3642 |
1.7884 |
4.0030 |
| H7 |
2.5743 |
3.0028 |
3.0028 |
1.0943 |
2.6586 |
2.6586 |
| 3.3642 |
4.0030 |
1.7884 |
4.0030 |
3.3642 |
1.7884 |
| H8 |
2.5388 |
1.0938 |
3.9224 |
3.1905 |
1.7884 |
4.0030 |
3.3642 |
| 4.2269 |
4.2270 |
1.7701 |
4.8242 |
3.0542 |
| H9 |
2.5388 |
3.1905 |
1.0938 |
3.9224 |
3.3642 |
1.7884 |
4.0030 |
4.2269 |
| 4.2270 |
3.0542 |
1.7701 |
4.8242 |
| H10 |
2.5388 |
3.9224 |
3.1905 |
1.0938 |
4.0030 |
3.3642 |
1.7884 |
4.2270 |
4.2270 |
| 4.8242 |
3.0542 |
1.7701 |
| H11 |
2.5388 |
1.0938 |
3.1905 |
3.9224 |
1.7884 |
3.3642 |
4.0030 |
1.7701 |
3.0542 |
4.8242 |
| 4.2270 |
4.2269 |
| H12 |
2.5388 |
3.9224 |
1.0938 |
3.1905 |
4.0030 |
1.7884 |
3.3642 |
4.8242 |
1.7701 |
3.0542 |
4.2270 |
| 4.2270 |
| H13 |
2.5388 |
3.1905 |
3.9224 |
1.0938 |
3.3642 |
4.0030 |
1.7884 |
3.0542 |
4.8242 |
1.7701 |
4.2269 |
4.2270 |
|
Maximum atom distance is 4.8242Å
between atoms H8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
As1 |
C3 |
97.042 |
|
C2 |
As1 |
C4 |
97.042 |
|
C3 |
As1 |
C4 |
97.042 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
As1 |
C2 |
H5 |
111.532 |
|
As1 |
C2 |
H8 |
108.975 |
|
As1 |
C2 |
H11 |
108.975 |
|
As1 |
C3 |
H6 |
111.532 |
|
As1 |
C3 |
H9 |
108.975 |
|
As1 |
C3 |
H12 |
108.975 |
|
As1 |
C4 |
H7 |
111.532 |
|
As1 |
C4 |
H10 |
108.975 |
|
As1 |
C4 |
H13 |
108.975 |
|
H5 |
C2 |
H8 |
109.633 |
|
H5 |
C2 |
H11 |
109.633 |
|
H6 |
C3 |
H9 |
109.633 |
|
H6 |
C3 |
H12 |
109.633 |
|
H7 |
C4 |
H10 |
109.633 |
|
H7 |
C4 |
H13 |
109.633 |
|
H8 |
C2 |
H11 |
108.020 |
|
H9 |
C3 |
H12 |
108.020 |
|
H10 |
C4 |
H13 |
108.020 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.