return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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.
picture of trimethyl arsine
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.