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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
B3PW91/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3421 |
|
0.0000 |
0.3421 |
0.0000 |
| Cl2 |
1.4705 |
0.0000 |
-0.7184 |
|
1.4705 |
-0.7184 |
0.0000 |
| Cl3 |
-1.4705 |
0.0000 |
-0.7184 |
|
-1.4705 |
-0.7184 |
0.0000 |
| C4 |
0.0000 |
1.2706 |
1.1729 |
|
0.0000 |
1.1729 |
1.2706 |
| C5 |
0.0000 |
-1.2706 |
1.1729 |
|
0.0000 |
1.1729 |
-1.2706 |
| H6 |
0.0000 |
2.1559 |
0.5333 |
|
0.0000 |
0.5333 |
2.1559 |
| H7 |
0.0000 |
-2.1559 |
0.5333 |
|
0.0000 |
0.5333 |
-2.1559 |
| H8 |
-0.8912 |
1.2918 |
1.8083 |
|
-0.8912 |
1.8083 |
1.2918 |
| H9 |
0.8912 |
1.2918 |
1.8083 |
|
0.8912 |
1.8083 |
1.2918 |
| H10 |
0.8912 |
-1.2918 |
1.8083 |
|
0.8912 |
1.8083 |
-1.2918 |
| H11 |
-0.8912 |
-1.2918 |
1.8083 |
|
-0.8912 |
1.8083 |
-1.2918 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.8130 |
1.8130 |
1.5181 |
1.5181 |
2.1643 |
2.1643 |
2.1477 |
2.1477 |
2.1477 |
2.1477 |
| Cl2 |
1.8130 |
| 2.9410 |
2.7118 |
2.7118 |
2.8943 |
2.8943 |
3.6920 |
2.8963 |
2.8963 |
3.6920 |
| Cl3 |
1.8130 |
2.9410 |
| 2.7118 |
2.7118 |
2.8943 |
2.8943 |
2.8963 |
3.6920 |
3.6920 |
2.8963 |
| C4 |
1.5181 |
2.7118 |
2.7118 |
| 2.5412 |
1.0922 |
3.4857 |
1.0947 |
1.0947 |
2.7863 |
2.7863 |
| C5 |
1.5181 |
2.7118 |
2.7118 |
2.5412 |
| 3.4857 |
1.0922 |
2.7863 |
2.7863 |
1.0947 |
1.0947 |
| H6 |
2.1643 |
2.8943 |
2.8943 |
1.0922 |
3.4857 |
| 4.3118 |
1.7795 |
1.7795 |
3.7823 |
3.7823 |
| H7 |
2.1643 |
2.8943 |
2.8943 |
3.4857 |
1.0922 |
4.3118 |
| 3.7823 |
3.7823 |
1.7795 |
1.7795 |
| H8 |
2.1477 |
3.6920 |
2.8963 |
1.0947 |
2.7863 |
1.7795 |
3.7823 |
| 1.7824 |
3.1387 |
2.5835 |
| H9 |
2.1477 |
2.8963 |
3.6920 |
1.0947 |
2.7863 |
1.7795 |
3.7823 |
1.7824 |
| 2.5835 |
3.1387 |
| H10 |
2.1477 |
2.8963 |
3.6920 |
2.7863 |
1.0947 |
3.7823 |
1.7795 |
3.1387 |
2.5835 |
| 1.7824 |
| H11 |
2.1477 |
3.6920 |
2.8963 |
2.7863 |
1.0947 |
3.7823 |
1.7795 |
2.5835 |
3.1387 |
1.7824 |
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Maximum atom distance is 4.3118Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
108.404 |
|
Cl2 |
C1 |
C4 |
108.669 |
|
Cl2 |
C1 |
C5 |
108.669 |
|
Cl3 |
C1 |
C4 |
108.669 |
|
Cl3 |
C1 |
C5 |
108.669 |
|
C4 |
C1 |
C5 |
113.642 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.974 |
|
C1 |
C4 |
H8 |
109.501 |
|
C1 |
C4 |
H9 |
109.501 |
|
C1 |
C5 |
H7 |
110.974 |
|
C1 |
C5 |
H10 |
109.501 |
|
C1 |
C5 |
H11 |
109.501 |
|
H6 |
C4 |
H8 |
108.921 |
|
H6 |
C4 |
H9 |
108.921 |
|
H7 |
C5 |
H10 |
108.921 |
|
H7 |
C5 |
H11 |
108.921 |
|
H8 |
C4 |
H9 |
108.992 |
|
H10 |
C5 |
H11 |
108.992 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.