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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
B3LYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6018 |
0.0000 |
|
-0.4680 |
-0.3782 |
0.0000 |
| C2 |
-1.4564 |
0.9969 |
0.0000 |
|
-0.7754 |
-0.6266 |
-1.4564 |
| H3 |
0.7095 |
1.4215 |
0.0000 |
|
-1.1056 |
-0.8935 |
0.7095 |
| Cl4 |
0.3960 |
-0.4208 |
1.5328 |
|
1.2907 |
-0.9277 |
0.3960 |
| Cl5 |
0.3960 |
-0.4208 |
-1.5328 |
|
-0.6362 |
1.4567 |
0.3960 |
| H6 |
-2.0900 |
0.1076 |
0.0000 |
|
-0.0837 |
-0.0676 |
-2.0900 |
| H7 |
-1.6724 |
1.5928 |
0.8924 |
|
-0.6779 |
-1.6952 |
-1.6724 |
| H8 |
-1.6724 |
1.5928 |
-0.8924 |
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-1.7997 |
-0.3070 |
-1.6724 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5091 |
1.0841 |
1.8847 |
1.8847 |
2.1477 |
2.1390 |
2.1390 |
| C2 |
1.5091 |
| 2.2071 |
2.7912 |
2.7912 |
1.0919 |
1.0946 |
1.0946 |
| H3 |
1.0841 |
2.2071 |
| 2.4170 |
2.4170 |
3.0925 |
2.5493 |
2.5493 |
| Cl4 |
1.8847 |
2.7912 |
2.4170 |
| 3.0656 |
2.9680 |
2.9568 |
3.7702 |
| Cl5 |
1.8847 |
2.7912 |
2.4170 |
3.0656 |
| 2.9680 |
3.7702 |
2.9568 |
| H6 |
2.1477 |
1.0919 |
3.0925 |
2.9680 |
2.9680 |
| 1.7823 |
1.7823 |
| H7 |
2.1390 |
1.0946 |
2.5493 |
2.9568 |
3.7702 |
1.7823 |
| 1.7849 |
| H8 |
2.1390 |
1.0946 |
2.5493 |
3.7702 |
2.9568 |
1.7823 |
1.7849 |
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Maximum atom distance is 3.7702Å
between atoms Cl4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl4 |
110.172 |
|
C2 |
C1 |
Cl5 |
110.172 |
|
Cl4 |
C1 |
Cl5 |
108.841 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
110.291 |
|
C1 |
C2 |
H7 |
109.447 |
|
C1 |
C2 |
H8 |
109.447 |
|
C2 |
C1 |
H3 |
115.698 |
|
H3 |
C1 |
Cl4 |
105.827 |
|
H3 |
C1 |
Cl5 |
105.827 |
|
H6 |
C2 |
H7 |
109.200 |
|
H6 |
C2 |
H8 |
109.200 |
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H7 |
C2 |
H8 |
109.236 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.