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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 CH3CHCl2 (Ethane, 1,1-dichloro-)
1A' CS
1910171554
InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3 INChIKey=SCYULBFZEHDVBN-UHFFFAOYSA-N
B2PLYP=FULLultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.2115 |
0.5009 |
0.0000 |
| C2 |
-0.9732 |
1.4433 |
0.0000 |
| H3 |
1.1607 |
1.0300 |
0.0000 |
| Cl4 |
0.2115 |
-0.5214 |
1.4765 |
| Cl5 |
0.2115 |
-0.5214 |
-1.4765 |
| H6 |
-1.9080 |
0.8815 |
0.0000 |
| H7 |
-0.9371 |
2.0755 |
0.8898 |
| H8 |
-0.9371 |
2.0755 |
-0.8898 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5138 |
1.0867 |
1.7958 |
1.7958 |
2.1534 |
2.1425 |
2.1425 |
| C2 |
1.5138 |
| 2.1736 |
2.7283 |
2.7283 |
1.0906 |
1.0921 |
1.0921 |
| H3 |
1.0867 |
2.1736 |
| 2.3426 |
2.3426 |
3.0723 |
2.5071 |
2.5071 |
| Cl4 |
1.7958 |
2.7283 |
2.3426 |
| 2.9529 |
2.9395 |
2.8995 |
3.6962 |
| Cl5 |
1.7958 |
2.7283 |
2.3426 |
2.9529 |
| 2.9395 |
3.6962 |
2.8995 |
| H6 |
2.1534 |
1.0906 |
3.0723 |
2.9395 |
2.9395 |
| 1.7776 |
1.7776 |
| H7 |
2.1425 |
1.0921 |
2.5071 |
2.8995 |
3.6962 |
1.7776 |
| 1.7796 |
| H8 |
2.1425 |
1.0921 |
2.5071 |
3.6962 |
2.8995 |
1.7776 |
1.7796 |
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Maximum atom distance is 3.6962Å
between atoms Cl4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl4 |
110.756 |
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C2 |
C1 |
Cl5 |
110.756 |
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Cl4 |
C1 |
Cl5 |
110.601 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
110.494 |
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C1 |
C2 |
H7 |
109.542 |
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C1 |
C2 |
H8 |
109.542 |
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C2 |
C1 |
H3 |
112.365 |
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H3 |
C1 |
Cl4 |
106.091 |
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H3 |
C1 |
Cl5 |
106.091 |
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H6 |
C2 |
H7 |
109.057 |
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H6 |
C2 |
H8 |
109.057 |
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H7 |
C2 |
H8 |
109.127 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.