|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2 (Methylene)
3B1 C2V
1910171554
InChI=1S/CH2/h1H2 INChIKey=HZVOZRGWRWCICA-UHFFFAOYSA-N
PBEPBE/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1059 |
|
0.1059 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
1.0023 |
-0.3178 |
|
-0.3178 |
0.0000 |
1.0023 |
| H3 |
0.0000 |
-1.0023 |
-0.3178 |
|
-0.3178 |
0.0000 |
-1.0023 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
| C1 |
|
1.0882 |
1.0882 |
| H2 |
1.0882 |
| 2.0047 |
| H3 |
1.0882 |
2.0047 |
|
Maximum atom distance is 2.0047Å
between atoms H2 and H3.
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 |
|
H2 |
C1 |
H3 |
134.165 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.