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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
B3LYP/CEP-121G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Ge1 |
0.0000 |
0.0000 |
0.3912 |
|
0.3912 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.5760 |
|
-1.5760 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
1.4459 |
0.9385 |
|
0.9385 |
1.1885 |
-0.8234 |
| H4 |
-1.2522 |
-0.7229 |
0.9385 |
|
0.9385 |
-1.3074 |
-0.6176 |
| H5 |
1.2522 |
-0.7229 |
0.9385 |
|
0.9385 |
0.1189 |
1.4410 |
| H6 |
0.0000 |
-1.0276 |
-1.9590 |
|
-1.9590 |
-0.8447 |
0.5852 |
| H7 |
-0.8899 |
0.5138 |
-1.9590 |
|
-1.9590 |
-0.0845 |
-1.0241 |
| H8 |
0.8899 |
0.5138 |
-1.9590 |
|
-1.9590 |
0.9291 |
0.4389 |
Atom - Atom Distances (Å)
| |
Ge1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| Ge1 |
| 1.9672 |
1.5460 |
1.5460 |
1.5460 |
2.5650 |
2.5650 |
2.5650 |
| C2 |
1.9672 |
| 2.9005 |
2.9005 |
2.9005 |
1.0966 |
1.0966 |
1.0966 |
| H3 |
1.5460 |
2.9005 |
| 2.5043 |
2.5043 |
3.8096 |
3.1711 |
3.1711 |
| H4 |
1.5460 |
2.9005 |
2.5043 |
| 2.5043 |
3.1711 |
3.1711 |
3.8096 |
| H5 |
1.5460 |
2.9005 |
2.5043 |
2.5043 |
| 3.1711 |
3.8096 |
3.1711 |
| H6 |
2.5650 |
1.0966 |
3.8096 |
3.1711 |
3.1711 |
| 1.7798 |
1.7798 |
| H7 |
2.5650 |
1.0966 |
3.1711 |
3.1711 |
3.8096 |
1.7798 |
| 1.7798 |
| H8 |
2.5650 |
1.0966 |
3.1711 |
3.8096 |
3.1711 |
1.7798 |
1.7798 |
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Maximum atom distance is 3.8096Å
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 |
110.439 |
|
Ge1 |
C2 |
H7 |
110.439 |
|
Ge1 |
C2 |
H8 |
110.439 |
|
C2 |
Ge1 |
H3 |
110.733 |
|
C2 |
Ge1 |
H4 |
110.733 |
|
C2 |
Ge1 |
H5 |
110.733 |
|
H3 |
Ge1 |
H4 |
108.181 |
|
H3 |
Ge1 |
H5 |
108.181 |
|
H4 |
Ge1 |
H5 |
108.181 |
|
H6 |
C2 |
H7 |
108.486 |
|
H6 |
C2 |
H8 |
108.486 |
|
H7 |
C2 |
H8 |
108.486 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.