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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
MP2/6-31G*
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 |
-1.5616 |
|
-1.5616 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
1.4530 |
0.9372 |
|
0.9372 |
0.5588 |
1.3412 |
| H4 |
-1.2583 |
-0.7265 |
0.9372 |
|
0.9372 |
-1.4410 |
-0.1866 |
| H5 |
1.2583 |
-0.7265 |
0.9372 |
|
0.9372 |
0.8821 |
-1.1546 |
| H6 |
0.0000 |
-1.0238 |
-1.9431 |
|
-1.9431 |
-0.3938 |
-0.9450 |
| H7 |
-0.8866 |
0.5119 |
-1.9431 |
|
-1.9431 |
-0.6215 |
0.8135 |
| H8 |
0.8866 |
0.5119 |
-1.9431 |
|
-1.9431 |
1.0153 |
0.1315 |
Atom - Atom Distances (Å)
| |
Ge1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| Ge1 |
| 1.9487 |
1.5536 |
1.5536 |
1.5536 |
2.5452 |
2.5452 |
2.5452 |
| C2 |
1.9487 |
| 2.8905 |
2.8905 |
2.8905 |
1.0926 |
1.0926 |
1.0926 |
| H3 |
1.5536 |
2.8905 |
| 2.5166 |
2.5166 |
3.7988 |
3.1572 |
3.1572 |
| H4 |
1.5536 |
2.8905 |
2.5166 |
| 2.5166 |
3.1572 |
3.1572 |
3.7988 |
| H5 |
1.5536 |
2.8905 |
2.5166 |
2.5166 |
| 3.1572 |
3.7988 |
3.1572 |
| H6 |
2.5452 |
1.0926 |
3.7988 |
3.1572 |
3.1572 |
| 1.7733 |
1.7733 |
| H7 |
2.5452 |
1.0926 |
3.1572 |
3.1572 |
3.7988 |
1.7733 |
| 1.7733 |
| H8 |
2.5452 |
1.0926 |
3.1572 |
3.7988 |
3.1572 |
1.7733 |
1.7733 |
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Maximum atom distance is 3.7988Å
between atoms H3 and H6.
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 |
110.737 |
|
C2 |
Ge1 |
H4 |
110.737 |
|
C2 |
Ge1 |
H5 |
110.737 |
|
H3 |
Ge1 |
H4 |
108.177 |
|
H3 |
Ge1 |
H5 |
108.177 |
|
H4 |
Ge1 |
H5 |
108.177 |
|
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.