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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 CH3CCl2CH3 (Propane, 2,2-dichloro-)
1A1 C2V
1910171554
InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3 INChIKey=ZEOVXNVKXIPWMS-UHFFFAOYSA-N
HSEh1PBE/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3398 |
|
0.0000 |
0.3398 |
0.0000 |
| Cl2 |
1.4651 |
0.0000 |
-0.7166 |
|
1.4651 |
-0.7166 |
0.0000 |
| Cl3 |
-1.4651 |
0.0000 |
-0.7166 |
|
-1.4651 |
-0.7166 |
0.0000 |
| C4 |
0.0000 |
1.2668 |
1.1703 |
|
0.0000 |
1.1703 |
1.2668 |
| C5 |
0.0000 |
-1.2668 |
1.1703 |
|
0.0000 |
1.1703 |
-1.2668 |
| H6 |
0.0000 |
2.1513 |
0.5318 |
|
0.0000 |
0.5318 |
2.1513 |
| H7 |
0.0000 |
-2.1513 |
0.5318 |
|
0.0000 |
0.5318 |
-2.1513 |
| H8 |
-0.8905 |
1.2861 |
1.8046 |
|
-0.8905 |
1.8046 |
1.2861 |
| H9 |
0.8905 |
1.2861 |
1.8046 |
|
0.8905 |
1.8046 |
1.2861 |
| H10 |
0.8905 |
-1.2861 |
1.8046 |
|
0.8905 |
1.8046 |
-1.2861 |
| H11 |
-0.8905 |
-1.2861 |
1.8046 |
|
-0.8905 |
1.8046 |
-1.2861 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.8062 |
1.8062 |
1.5148 |
1.5148 |
2.1599 |
2.1599 |
2.1430 |
2.1430 |
2.1430 |
2.1430 |
| Cl2 |
1.8062 |
| 2.9301 |
2.7041 |
2.7041 |
2.8867 |
2.8867 |
3.6823 |
2.8880 |
2.8880 |
3.6823 |
| Cl3 |
1.8062 |
2.9301 |
| 2.7041 |
2.7041 |
2.8867 |
2.8867 |
2.8880 |
3.6823 |
3.6823 |
2.8880 |
| C4 |
1.5148 |
2.7041 |
2.7041 |
| 2.5337 |
1.0909 |
3.4773 |
1.0935 |
1.0935 |
2.7772 |
2.7772 |
| C5 |
1.5148 |
2.7041 |
2.7041 |
2.5337 |
| 3.4773 |
1.0909 |
2.7772 |
2.7772 |
1.0935 |
1.0935 |
| H6 |
2.1599 |
2.8867 |
2.8867 |
1.0909 |
3.4773 |
| 4.3027 |
1.7781 |
1.7781 |
3.7721 |
3.7721 |
| H7 |
2.1599 |
2.8867 |
2.8867 |
3.4773 |
1.0909 |
4.3027 |
| 3.7721 |
3.7721 |
1.7781 |
1.7781 |
| H8 |
2.1430 |
3.6823 |
2.8880 |
1.0935 |
2.7772 |
1.7781 |
3.7721 |
| 1.7810 |
3.1286 |
2.5722 |
| H9 |
2.1430 |
2.8880 |
3.6823 |
1.0935 |
2.7772 |
1.7781 |
3.7721 |
1.7810 |
| 2.5722 |
3.1286 |
| H10 |
2.1430 |
2.8880 |
3.6823 |
2.7772 |
1.0935 |
3.7721 |
1.7781 |
3.1286 |
2.5722 |
| 1.7810 |
| H11 |
2.1430 |
3.6823 |
2.8880 |
2.7772 |
1.0935 |
3.7721 |
1.7781 |
2.5722 |
3.1286 |
1.7810 |
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Maximum atom distance is 4.3027Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
108.408 |
|
Cl2 |
C1 |
C4 |
108.704 |
|
Cl2 |
C1 |
C5 |
108.704 |
|
Cl3 |
C1 |
C4 |
108.704 |
|
Cl3 |
C1 |
C5 |
108.704 |
|
C4 |
C1 |
C5 |
113.505 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.928 |
|
C1 |
C4 |
H8 |
109.435 |
|
C1 |
C4 |
H9 |
109.435 |
|
C1 |
C5 |
H7 |
110.928 |
|
C1 |
C5 |
H10 |
109.435 |
|
C1 |
C5 |
H11 |
109.435 |
|
H6 |
C4 |
H8 |
108.979 |
|
H6 |
C4 |
H9 |
108.979 |
|
H7 |
C5 |
H10 |
108.979 |
|
H7 |
C5 |
H11 |
108.979 |
|
H8 |
C4 |
H9 |
109.055 |
|
H10 |
C5 |
H11 |
109.055 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.