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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CHD3 (methane-d3)
1A1 C3V
1910171554
InChI=1S/CH4/h1H4/i1D3 INChIKey=VNWKTOKETHGBQD-FIBGUPNXSA-N
mPW1PW91/6-31G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0001 |
|
0.0000 |
0.0000 |
0.0001 |
| H2 |
0.0000 |
0.0000 |
-1.0905 |
|
0.0000 |
0.0000 |
-1.0905 |
| H3 |
0.0000 |
1.0277 |
0.3634 |
|
0.9749 |
0.3250 |
0.3634 |
| H4 |
-0.8900 |
-0.5138 |
0.3634 |
|
-0.2060 |
-1.0068 |
0.3634 |
| H5 |
0.8900 |
-0.5138 |
0.3634 |
|
-0.7689 |
0.6818 |
0.3634 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
H5 |
| C1 |
|
1.0906 |
1.0900 |
1.0900 |
1.0900 |
| H2 |
1.0906 |
| 1.7804 |
1.7804 |
1.7804 |
| H3 |
1.0900 |
1.7804 |
| 1.7799 |
1.7799 |
| H4 |
1.0900 |
1.7804 |
1.7799 |
| 1.7799 |
| H5 |
1.0900 |
1.7804 |
1.7799 |
1.7799 |
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Maximum atom distance is 1.7804Å
between atoms H2 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
D3 |
C1 |
D4 |
109.471 |
|
D3 |
C1 |
D5 |
109.471 |
|
D4 |
C1 |
D5 |
109.471 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
D3 |
109.471 |
|
H2 |
C1 |
D4 |
109.471 |
|
H2 |
C1 |
D5 |
109.471 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.