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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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Geometry for GeH3CH3 (methyl germane)
1A1 C3V
1910171554
InChI=1S/CH6Ge/c1-2/h1-2H3 INChIKey=FOTXTBSEOHNRCB-UHFFFAOYSA-N
B2PLYP/cc-pVTZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Ge1 |
0.0000 |
0.0000 |
0.3892 |
|
0.3892 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.5659 |
|
-1.5659 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
1.4333 |
0.9260 |
|
0.9260 |
-0.3093 |
1.3995 |
| H4 |
-1.2413 |
-0.7167 |
0.9260 |
|
0.9260 |
-1.0574 |
-0.9676 |
| H5 |
1.2413 |
-0.7167 |
0.9260 |
|
0.9260 |
1.3667 |
-0.4319 |
| H6 |
0.0000 |
-1.0193 |
-1.9455 |
|
-1.9455 |
0.2200 |
-0.9953 |
| H7 |
-0.8827 |
0.5097 |
-1.9455 |
|
-1.9455 |
-0.9719 |
0.3071 |
| H8 |
0.8827 |
0.5097 |
-1.9455 |
|
-1.9455 |
0.7520 |
0.6881 |
Atom - Atom Distances (Å)
| |
Ge1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| Ge1 |
| 1.9551 |
1.5305 |
1.5305 |
1.5305 |
2.5475 |
2.5475 |
2.5475 |
| C2 |
1.9551 |
| 2.8747 |
2.8747 |
2.8747 |
1.0877 |
1.0877 |
1.0877 |
| H3 |
1.5305 |
2.8747 |
| 2.4826 |
2.4826 |
3.7764 |
3.1430 |
3.1430 |
| H4 |
1.5305 |
2.8747 |
2.4826 |
| 2.4826 |
3.1430 |
3.1430 |
3.7764 |
| H5 |
1.5305 |
2.8747 |
2.4826 |
2.4826 |
| 3.1430 |
3.7764 |
3.1430 |
| H6 |
2.5475 |
1.0877 |
3.7764 |
3.1430 |
3.1430 |
| 1.7655 |
1.7655 |
| H7 |
2.5475 |
1.0877 |
3.1430 |
3.1430 |
3.7764 |
1.7655 |
| 1.7655 |
| H8 |
2.5475 |
1.0877 |
3.1430 |
3.7764 |
3.1430 |
1.7655 |
1.7655 |
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Maximum atom distance is 3.7764Å
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 |
110.426 |
|
Ge1 |
C2 |
H7 |
110.426 |
|
Ge1 |
C2 |
H8 |
110.426 |
|
C2 |
Ge1 |
H3 |
110.532 |
|
C2 |
Ge1 |
H4 |
110.532 |
|
C2 |
Ge1 |
H5 |
110.532 |
|
H3 |
Ge1 |
H4 |
108.389 |
|
H3 |
Ge1 |
H5 |
108.389 |
|
H4 |
Ge1 |
H5 |
108.389 |
|
H6 |
C2 |
H7 |
108.499 |
|
H6 |
C2 |
H8 |
108.499 |
|
H7 |
C2 |
H8 |
108.500 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.