|
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 CH2Cl2 (Methylene chloride)
1A1 C2V
1910171554
InChI=1S/CH2Cl2/c2-1-3/h1H2 INChIKey=YMWUJEATGCHHMB-UHFFFAOYSA-N
PBEPBE/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7672 |
|
0.7672 |
0.0000 |
0.0000 |
| H2 |
-0.9140 |
0.0000 |
1.3854 |
|
1.3854 |
-0.9140 |
0.0000 |
| H3 |
0.9140 |
0.0000 |
1.3854 |
|
1.3854 |
0.9140 |
0.0000 |
| Cl4 |
0.0000 |
1.4976 |
-0.2169 |
|
-0.2169 |
0.0000 |
1.4976 |
| Cl5 |
0.0000 |
-1.4976 |
-0.2169 |
|
-0.2169 |
0.0000 |
-1.4976 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
Cl4 |
Cl5 |
| C1 |
|
1.1035 |
1.1035 |
1.7920 |
1.7920 |
| H2 |
1.1035 |
| 1.8281 |
2.3760 |
2.3760 |
| H3 |
1.1035 |
1.8281 |
| 2.3760 |
2.3760 |
| Cl4 |
1.7920 |
2.3760 |
2.3760 |
| 2.9953 |
| Cl5 |
1.7920 |
2.3760 |
2.3760 |
2.9953 |
|
Maximum atom distance is 2.9953Å
between atoms Cl4 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl4 |
C1 |
Cl5 |
113.385 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
111.855 |
|
H2 |
C1 |
Cl4 |
107.917 |
|
H2 |
C1 |
Cl5 |
107.917 |
|
H3 |
C1 |
Cl4 |
107.917 |
|
H3 |
C1 |
Cl5 |
107.917 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.