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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(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3404 |
|
0.0000 |
0.3404 |
0.0000 |
| Cl2 |
1.4570 |
0.0000 |
-0.7155 |
|
1.4570 |
-0.7155 |
0.0000 |
| Cl3 |
-1.4570 |
0.0000 |
-0.7155 |
|
-1.4570 |
-0.7155 |
0.0000 |
| C4 |
0.0000 |
1.2675 |
1.1685 |
|
0.0000 |
1.1685 |
1.2675 |
| C5 |
0.0000 |
-1.2675 |
1.1685 |
|
0.0000 |
1.1685 |
-1.2675 |
| H6 |
0.0000 |
2.1497 |
0.5270 |
|
0.0000 |
0.5270 |
2.1497 |
| H7 |
0.0000 |
-2.1497 |
0.5270 |
|
0.0000 |
0.5270 |
-2.1497 |
| H8 |
-0.8909 |
1.2880 |
1.8024 |
|
-0.8909 |
1.8024 |
1.2880 |
| H9 |
0.8909 |
1.2880 |
1.8024 |
|
0.8909 |
1.8024 |
1.2880 |
| H10 |
0.8909 |
-1.2880 |
1.8024 |
|
0.8909 |
1.8024 |
-1.2880 |
| H11 |
-0.8909 |
-1.2880 |
1.8024 |
|
-0.8909 |
1.8024 |
-1.2880 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.7994 |
1.7994 |
1.5141 |
1.5141 |
2.1578 |
2.1578 |
2.1425 |
2.1425 |
2.1425 |
2.1425 |
| Cl2 |
1.7994 |
| 2.9140 |
2.6980 |
2.6980 |
2.8789 |
2.8789 |
3.6758 |
2.8843 |
2.8843 |
3.6758 |
| Cl3 |
1.7994 |
2.9140 |
| 2.6980 |
2.6980 |
2.8789 |
2.8789 |
2.8843 |
3.6758 |
3.6758 |
2.8843 |
| C4 |
1.5141 |
2.6980 |
2.6980 |
| 2.5351 |
1.0908 |
3.4770 |
1.0936 |
1.0936 |
2.7796 |
2.7796 |
| C5 |
1.5141 |
2.6980 |
2.6980 |
2.5351 |
| 3.4770 |
1.0908 |
2.7796 |
2.7796 |
1.0936 |
1.0936 |
| H6 |
2.1578 |
2.8789 |
2.8789 |
1.0908 |
3.4770 |
| 4.2995 |
1.7785 |
1.7785 |
3.7734 |
3.7734 |
| H7 |
2.1578 |
2.8789 |
2.8789 |
3.4770 |
1.0908 |
4.2995 |
| 3.7734 |
3.7734 |
1.7785 |
1.7785 |
| H8 |
2.1425 |
3.6758 |
2.8843 |
1.0936 |
2.7796 |
1.7785 |
3.7734 |
| 1.7819 |
3.1322 |
2.5759 |
| H9 |
2.1425 |
2.8843 |
3.6758 |
1.0936 |
2.7796 |
1.7785 |
3.7734 |
1.7819 |
| 2.5759 |
3.1322 |
| H10 |
2.1425 |
2.8843 |
3.6758 |
2.7796 |
1.0936 |
3.7734 |
1.7785 |
3.1322 |
2.5759 |
| 1.7819 |
| H11 |
2.1425 |
3.6758 |
2.8843 |
2.7796 |
1.0936 |
3.7734 |
1.7785 |
2.5759 |
3.1322 |
1.7819 |
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Maximum atom distance is 4.2995Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
108.138 |
|
Cl2 |
C1 |
C4 |
108.721 |
|
Cl2 |
C1 |
C5 |
108.721 |
|
Cl3 |
C1 |
C4 |
108.721 |
|
Cl3 |
C1 |
C5 |
108.721 |
|
C4 |
C1 |
C5 |
113.683 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.818 |
|
C1 |
C4 |
H8 |
109.431 |
|
C1 |
C4 |
H9 |
109.431 |
|
C1 |
C5 |
H7 |
110.818 |
|
C1 |
C5 |
H10 |
109.431 |
|
C1 |
C5 |
H11 |
109.431 |
|
H6 |
C4 |
H8 |
109.012 |
|
H6 |
C4 |
H9 |
109.012 |
|
H7 |
C5 |
H10 |
109.012 |
|
H7 |
C5 |
H11 |
109.012 |
|
H8 |
C4 |
H9 |
109.112 |
|
H10 |
C5 |
H11 |
109.112 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.