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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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Geometry for CH2CCl2 (Ethene, 1,1-dichloro-)
1A1 C2V
1910171554
InChI=1S/C2H2Cl2/c1-2(3)4/h1H2 INChIKey=LGXVIGDEPROXKC-UHFFFAOYSA-N
BLYP/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.8011 |
|
1.8011 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.4468 |
|
0.4468 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9490 |
2.3666 |
|
2.3666 |
0.0000 |
0.9490 |
| H4 |
0.0000 |
-0.9490 |
2.3666 |
|
2.3666 |
0.0000 |
-0.9490 |
| Cl5 |
0.0000 |
1.5328 |
-0.5359 |
|
-0.5359 |
0.0000 |
1.5328 |
| Cl6 |
0.0000 |
-1.5328 |
-0.5359 |
|
-0.5359 |
0.0000 |
-1.5328 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
| C1 |
|
1.3542 |
1.1048 |
1.1048 |
2.7948 |
2.7948 |
| C2 |
1.3542 |
| 2.1415 |
2.1415 |
1.8208 |
1.8208 |
| H3 |
1.1048 |
2.1415 |
| 1.8981 |
2.9606 |
3.8189 |
| H4 |
1.1048 |
2.1415 |
1.8981 |
| 3.8189 |
2.9606 |
| Cl5 |
2.7948 |
1.8208 |
2.9606 |
3.8189 |
| 3.0656 |
| Cl6 |
2.7948 |
1.8208 |
3.8189 |
2.9606 |
3.0656 |
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Maximum atom distance is 3.8189Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl5 |
122.665 |
|
C1 |
C2 |
Cl6 |
122.665 |
|
Cl5 |
C2 |
Cl6 |
114.670 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
120.791 |
|
C2 |
C1 |
H4 |
120.791 |
|
H3 |
C1 |
H4 |
118.418 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.