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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
PBEPBE/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2109 |
0.5054 |
0.0000 |
|
0.2402 |
0.4447 |
0.2109 |
| C2 |
-0.9703 |
1.4486 |
0.0000 |
|
0.6885 |
1.2745 |
-0.9703 |
| H3 |
1.1744 |
1.0263 |
0.0000 |
|
0.4878 |
0.9030 |
1.1744 |
| Cl4 |
0.2109 |
-0.5240 |
1.4876 |
|
1.0598 |
-1.1681 |
0.2109 |
| Cl5 |
0.2109 |
-0.5240 |
-1.4876 |
|
-1.5579 |
0.2460 |
0.2109 |
| H6 |
-1.9163 |
0.8900 |
0.0000 |
|
0.4230 |
0.7831 |
-1.9163 |
| H7 |
-0.9366 |
2.0884 |
0.8945 |
|
1.7796 |
1.4123 |
-0.9366 |
| H8 |
-0.9366 |
2.0884 |
-0.8945 |
|
0.2056 |
2.2626 |
-0.9366 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5116 |
1.0952 |
1.8091 |
1.8091 |
2.1617 |
2.1501 |
2.1501 |
| C2 |
1.5116 |
| 2.1858 |
2.7386 |
2.7386 |
1.0986 |
1.1003 |
1.1003 |
| H3 |
1.0952 |
2.1858 |
| 2.3547 |
2.3547 |
3.0937 |
2.5267 |
2.5267 |
| Cl4 |
1.8091 |
2.7386 |
2.3547 |
| 2.9753 |
2.9560 |
2.9144 |
3.7170 |
| Cl5 |
1.8091 |
2.7386 |
2.3547 |
2.9753 |
| 2.9560 |
3.7170 |
2.9144 |
| H6 |
2.1617 |
1.0986 |
3.0937 |
2.9560 |
2.9560 |
| 1.7877 |
1.7877 |
| H7 |
2.1501 |
1.1003 |
2.5267 |
2.9144 |
3.7170 |
1.7877 |
| 1.7890 |
| H8 |
2.1501 |
1.1003 |
2.5267 |
3.7170 |
2.9144 |
1.7877 |
1.7890 |
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Maximum atom distance is 3.7170Å
between atoms Cl4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl4 |
110.798 |
|
C2 |
C1 |
Cl5 |
110.798 |
|
Cl4 |
C1 |
Cl5 |
110.634 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
110.832 |
|
C1 |
C2 |
H7 |
109.811 |
|
C1 |
C2 |
H8 |
109.811 |
|
C2 |
C1 |
H3 |
112.993 |
|
H3 |
C1 |
Cl4 |
105.703 |
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H3 |
C1 |
Cl5 |
105.703 |
|
H6 |
C2 |
H7 |
108.786 |
|
H6 |
C2 |
H8 |
108.786 |
|
H7 |
C2 |
H8 |
108.774 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.