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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 CH2D2 (methane-d2)
1A1 C2V
1910171554
InChI=1S/CH4/h1H4/i1D2 INChIKey=VNWKTOKETHGBQD-DICFDUPASA-N
B3LYP/SDD
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.8944 |
0.6324 |
|
0.0000 |
0.6324 |
0.8944 |
| H3 |
0.0000 |
-0.8944 |
0.6324 |
|
0.0000 |
0.6324 |
-0.8944 |
| H4 |
-0.8944 |
0.0000 |
-0.6325 |
|
-0.8944 |
-0.6325 |
0.0000 |
| H5 |
0.8944 |
0.0000 |
-0.6325 |
|
0.8944 |
-0.6325 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
H5 |
| C1 |
|
1.0954 |
1.0954 |
1.0954 |
1.0954 |
| H2 |
1.0954 |
| 1.7888 |
1.7888 |
1.7888 |
| H3 |
1.0954 |
1.7888 |
| 1.7888 |
1.7888 |
| H4 |
1.0954 |
1.7888 |
1.7888 |
| 1.7889 |
| H5 |
1.0954 |
1.7888 |
1.7888 |
1.7889 |
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Maximum atom distance is 1.7889Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
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 |
H3 |
109.471 |
|
H2 |
C1 |
D4 |
109.471 |
|
H2 |
C1 |
D5 |
109.471 |
|
H3 |
C1 |
D4 |
109.471 |
|
H3 |
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.