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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
BLYP/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 |
0.3949 |
|
0.3949 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.5907 |
|
-1.5907 |
-0.0000 |
0.0000 |
| H3 |
0.0000 |
1.4511 |
0.9365 |
|
0.9365 |
-1.4511 |
0.0000 |
| H4 |
-1.2567 |
-0.7255 |
0.9365 |
|
0.9365 |
0.7255 |
1.2567 |
| H5 |
1.2567 |
-0.7255 |
0.9365 |
|
0.9365 |
0.7255 |
-1.2567 |
| H6 |
0.0000 |
-1.0278 |
-1.9678 |
|
-1.9678 |
1.0278 |
-0.0000 |
| H7 |
-0.8901 |
0.5139 |
-1.9678 |
|
-1.9678 |
-0.5139 |
0.8901 |
| H8 |
0.8901 |
0.5139 |
-1.9678 |
|
-1.9678 |
-0.5139 |
-0.8901 |
Atom - Atom Distances (Å)
| |
Ge1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| Ge1 |
| 1.9856 |
1.5489 |
1.5489 |
1.5489 |
2.5766 |
2.5766 |
2.5766 |
| C2 |
1.9856 |
| 2.9142 |
2.9142 |
2.9142 |
1.0948 |
1.0948 |
1.0948 |
| H3 |
1.5489 |
2.9142 |
| 2.5134 |
2.5134 |
3.8184 |
3.1790 |
3.1790 |
| H4 |
1.5489 |
2.9142 |
2.5134 |
| 2.5134 |
3.1790 |
3.1790 |
3.8184 |
| H5 |
1.5489 |
2.9142 |
2.5134 |
2.5134 |
| 3.1790 |
3.8184 |
3.1790 |
| H6 |
2.5766 |
1.0948 |
3.8184 |
3.1790 |
3.1790 |
| 1.7803 |
1.7803 |
| H7 |
2.5766 |
1.0948 |
3.1790 |
3.1790 |
3.8184 |
1.7803 |
| 1.7803 |
| H8 |
2.5766 |
1.0948 |
3.1790 |
3.8184 |
3.1790 |
1.7803 |
1.7803 |
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Maximum atom distance is 3.8184Å
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 |
110.148 |
|
Ge1 |
C2 |
H7 |
110.148 |
|
Ge1 |
C2 |
H8 |
110.148 |
|
C2 |
Ge1 |
H3 |
110.467 |
|
C2 |
Ge1 |
H4 |
110.467 |
|
C2 |
Ge1 |
H5 |
110.467 |
|
H3 |
Ge1 |
H4 |
108.458 |
|
H3 |
Ge1 |
H5 |
108.458 |
|
H4 |
Ge1 |
H5 |
108.457 |
|
H6 |
C2 |
H7 |
108.786 |
|
H6 |
C2 |
H8 |
108.786 |
|
H7 |
C2 |
H8 |
108.786 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.