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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 CH3D (methane-d)
1A1 C3V
1910171554
InChI=1S/CH4/h1H4/i1D INChIKey=VNWKTOKETHGBQD-MICDWDOJSA-N
PBE1PBE/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 |
-0.0001 |
-0.0000 |
| H2 |
0.0000 |
0.0000 |
-1.0927 |
|
0.0000 |
1.0927 |
0.0004 |
| H3 |
0.0000 |
1.0296 |
0.3641 |
|
1.0296 |
-0.3641 |
-0.0001 |
| H4 |
-0.8917 |
-0.5148 |
0.3641 |
|
-0.5148 |
-0.3644 |
0.8915 |
| H5 |
0.8917 |
-0.5148 |
0.3641 |
|
-0.5148 |
-0.3638 |
-0.8918 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
H5 |
| C1 |
|
1.0927 |
1.0921 |
1.0921 |
1.0921 |
| H2 |
1.0927 |
| 1.7839 |
1.7839 |
1.7839 |
| H3 |
1.0921 |
1.7839 |
| 1.7834 |
1.7834 |
| H4 |
1.0921 |
1.7839 |
1.7834 |
| 1.7834 |
| H5 |
1.0921 |
1.7839 |
1.7834 |
1.7834 |
|
Maximum atom distance is 1.7839Å
between atoms H2 and H4.
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 |
|
D2 |
C1 |
H3 |
109.471 |
|
D2 |
C1 |
H4 |
109.471 |
|
D2 |
C1 |
H5 |
109.471 |
|
H3 |
C1 |
H4 |
109.471 |
|
H3 |
C1 |
H5 |
109.471 |
|
H4 |
C1 |
H5 |
109.471 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.