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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 CH2Cl2 (Methylene chloride)
1A1 C2V
1910171554
InChI=1S/CH2Cl2/c2-1-3/h1H2 INChIKey=YMWUJEATGCHHMB-UHFFFAOYSA-N
B97D3/aug-cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7695 |
|
0.7695 |
0.0000 |
0.0000 |
| H2 |
-0.9029 |
0.0000 |
1.3743 |
|
1.3743 |
-0.9029 |
0.0000 |
| H3 |
0.9029 |
0.0000 |
1.3743 |
|
1.3743 |
0.9029 |
0.0000 |
| Cl4 |
0.0000 |
1.4939 |
-0.2166 |
|
-0.2166 |
0.0000 |
1.4939 |
| Cl5 |
0.0000 |
-1.4939 |
-0.2166 |
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-0.2166 |
0.0000 |
-1.4939 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
Cl4 |
Cl5 |
| C1 |
|
1.0868 |
1.0868 |
1.7900 |
1.7900 |
| H2 |
1.0868 |
| 1.8057 |
2.3618 |
2.3618 |
| H3 |
1.0868 |
1.8057 |
| 2.3618 |
2.3618 |
| Cl4 |
1.7900 |
2.3618 |
2.3618 |
| 2.9879 |
| Cl5 |
1.7900 |
2.3618 |
2.3618 |
2.9879 |
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Maximum atom distance is 2.9879Å
between atoms Cl4 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl4 |
C1 |
Cl5 |
113.146 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
112.358 |
|
H2 |
C1 |
Cl4 |
107.855 |
|
H2 |
C1 |
Cl5 |
107.855 |
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H3 |
C1 |
Cl4 |
107.855 |
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H3 |
C1 |
Cl5 |
107.855 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.