|
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 GeH3CH3 (methyl germane)
1A1 C3V
1910171554
InChI=1S/CH6Ge/c1-2/h1-2H3 INChIKey=FOTXTBSEOHNRCB-UHFFFAOYSA-N
MP2=FULL/STO-3G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Ge1 |
0.0000 |
0.0000 |
0.3871 |
|
0.3871 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.5315 |
|
-1.5315 |
0.0000 |
-0.0000 |
| H3 |
0.0000 |
1.3571 |
0.8720 |
|
0.8720 |
-1.3571 |
-0.0000 |
| H4 |
-1.1753 |
-0.6786 |
0.8720 |
|
0.8720 |
0.6786 |
1.1753 |
| H5 |
1.1753 |
-0.6786 |
0.8720 |
|
0.8720 |
0.6786 |
-1.1753 |
| H6 |
0.0000 |
-1.0223 |
-1.9384 |
|
-1.9384 |
1.0223 |
0.0000 |
| H7 |
-0.8854 |
0.5112 |
-1.9384 |
|
-1.9384 |
-0.5112 |
0.8854 |
| H8 |
0.8854 |
0.5112 |
-1.9384 |
|
-1.9384 |
-0.5112 |
-0.8854 |
Atom - Atom Distances (Å)
| |
Ge1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| Ge1 |
| 1.9187 |
1.4411 |
1.4411 |
1.4411 |
2.5403 |
2.5403 |
2.5403 |
| C2 |
1.9187 |
| 2.7602 |
2.7602 |
2.7602 |
1.1003 |
1.1003 |
1.1003 |
| H3 |
1.4411 |
2.7602 |
| 2.3506 |
2.3506 |
3.6823 |
3.0655 |
3.0655 |
| H4 |
1.4411 |
2.7602 |
2.3506 |
| 2.3506 |
3.0655 |
3.0655 |
3.6823 |
| H5 |
1.4411 |
2.7602 |
2.3506 |
2.3506 |
| 3.0655 |
3.6823 |
3.0655 |
| H6 |
2.5403 |
1.1003 |
3.6823 |
3.0655 |
3.0655 |
| 1.7707 |
1.7707 |
| H7 |
2.5403 |
1.1003 |
3.0655 |
3.0655 |
3.6823 |
1.7707 |
| 1.7707 |
| H8 |
2.5403 |
1.1003 |
3.0655 |
3.6823 |
3.0655 |
1.7707 |
1.7707 |
|
Maximum atom distance is 3.6823Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Ge1 |
C2 |
H6 |
111.700 |
|
Ge1 |
C2 |
H7 |
111.700 |
|
Ge1 |
C2 |
H8 |
111.700 |
|
C2 |
Ge1 |
H3 |
109.659 |
|
C2 |
Ge1 |
H4 |
109.659 |
|
C2 |
Ge1 |
H5 |
109.659 |
|
H3 |
Ge1 |
H4 |
109.283 |
|
H3 |
Ge1 |
H5 |
109.283 |
|
H4 |
Ge1 |
H5 |
109.283 |
|
H6 |
C2 |
H7 |
107.153 |
|
H6 |
C2 |
H8 |
107.153 |
|
H7 |
C2 |
H8 |
107.153 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.