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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
HF/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 |
0.3378 |
|
0.0000 |
0.3378 |
0.0000 |
| Cl2 |
1.4545 |
0.0000 |
-0.7175 |
|
1.4545 |
-0.7175 |
0.0000 |
| Cl3 |
-1.4545 |
0.0000 |
-0.7175 |
|
-1.4545 |
-0.7175 |
0.0000 |
| C4 |
0.0000 |
1.2694 |
1.1736 |
|
0.0000 |
1.1736 |
1.2694 |
| C5 |
0.0000 |
-1.2694 |
1.1736 |
|
0.0000 |
1.1736 |
-1.2694 |
| H6 |
0.0000 |
2.1455 |
0.5397 |
|
0.0000 |
0.5397 |
2.1455 |
| H7 |
0.0000 |
-2.1455 |
0.5397 |
|
0.0000 |
0.5397 |
-2.1455 |
| H8 |
-0.8835 |
1.2867 |
1.8016 |
|
-0.8835 |
1.8016 |
1.2867 |
| H9 |
0.8835 |
1.2867 |
1.8016 |
|
0.8835 |
1.8016 |
1.2867 |
| H10 |
0.8835 |
-1.2867 |
1.8016 |
|
0.8835 |
1.8016 |
-1.2867 |
| H11 |
-0.8835 |
-1.2867 |
1.8016 |
|
-0.8835 |
1.8016 |
-1.2867 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.7971 |
1.7971 |
1.5198 |
1.5198 |
2.1550 |
2.1550 |
2.1398 |
2.1398 |
2.1398 |
2.1398 |
| Cl2 |
1.7971 |
| 2.9091 |
2.7025 |
2.7025 |
2.8809 |
2.8809 |
3.6699 |
2.8858 |
2.8858 |
3.6699 |
| Cl3 |
1.7971 |
2.9091 |
| 2.7025 |
2.7025 |
2.8809 |
2.8809 |
2.8858 |
3.6699 |
3.6699 |
2.8858 |
| C4 |
1.5198 |
2.7025 |
2.7025 |
| 2.5388 |
1.0814 |
3.4733 |
1.0841 |
1.0841 |
2.7765 |
2.7765 |
| C5 |
1.5198 |
2.7025 |
2.7025 |
2.5388 |
| 3.4733 |
1.0814 |
2.7765 |
2.7765 |
1.0841 |
1.0841 |
| H6 |
2.1550 |
2.8809 |
2.8809 |
1.0814 |
3.4733 |
| 4.2911 |
1.7637 |
1.7637 |
3.7621 |
3.7621 |
| H7 |
2.1550 |
2.8809 |
2.8809 |
3.4733 |
1.0814 |
4.2911 |
| 3.7621 |
3.7621 |
1.7637 |
1.7637 |
| H8 |
2.1398 |
3.6699 |
2.8858 |
1.0841 |
2.7765 |
1.7637 |
3.7621 |
| 1.7671 |
3.1217 |
2.5734 |
| H9 |
2.1398 |
2.8858 |
3.6699 |
1.0841 |
2.7765 |
1.7637 |
3.7621 |
1.7671 |
| 2.5734 |
3.1217 |
| H10 |
2.1398 |
2.8858 |
3.6699 |
2.7765 |
1.0841 |
3.7621 |
1.7637 |
3.1217 |
2.5734 |
| 1.7671 |
| H11 |
2.1398 |
3.6699 |
2.8858 |
2.7765 |
1.0841 |
3.7621 |
1.7637 |
2.5734 |
3.1217 |
1.7671 |
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Maximum atom distance is 4.2911Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
108.073 |
|
Cl2 |
C1 |
C4 |
108.841 |
|
Cl2 |
C1 |
C5 |
108.841 |
|
Cl3 |
C1 |
C4 |
108.841 |
|
Cl3 |
C1 |
C5 |
108.841 |
|
C4 |
C1 |
C5 |
113.280 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.755 |
|
C1 |
C4 |
H8 |
109.383 |
|
C1 |
C4 |
H9 |
109.383 |
|
C1 |
C5 |
H7 |
110.755 |
|
C1 |
C5 |
H10 |
109.383 |
|
C1 |
C5 |
H11 |
109.383 |
|
H6 |
C4 |
H8 |
109.062 |
|
H6 |
C4 |
H9 |
109.062 |
|
H7 |
C5 |
H10 |
109.062 |
|
H7 |
C5 |
H11 |
109.062 |
|
H8 |
C4 |
H9 |
109.170 |
|
H10 |
C5 |
H11 |
109.170 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.