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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
M06-2X/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3415 |
|
0.0000 |
0.3415 |
0.0000 |
| Cl2 |
1.4613 |
0.0000 |
-0.7177 |
|
1.4613 |
-0.7177 |
0.0000 |
| Cl3 |
-1.4613 |
0.0000 |
-0.7177 |
|
-1.4613 |
-0.7177 |
0.0000 |
| C4 |
0.0000 |
1.2670 |
1.1727 |
|
0.0000 |
1.1727 |
1.2670 |
| C5 |
0.0000 |
-1.2670 |
1.1727 |
|
0.0000 |
1.1727 |
-1.2670 |
| H6 |
0.0000 |
2.1473 |
0.5317 |
|
0.0000 |
0.5317 |
2.1473 |
| H7 |
0.0000 |
-2.1473 |
0.5317 |
|
0.0000 |
0.5317 |
-2.1473 |
| H8 |
-0.8902 |
1.2835 |
1.8039 |
|
-0.8902 |
1.8039 |
1.2835 |
| H9 |
0.8902 |
1.2835 |
1.8039 |
|
0.8902 |
1.8039 |
1.2835 |
| H10 |
0.8902 |
-1.2835 |
1.8039 |
|
0.8902 |
1.8039 |
-1.2835 |
| H11 |
-0.8902 |
-1.2835 |
1.8039 |
|
-0.8902 |
1.8039 |
-1.2835 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.8048 |
1.8048 |
1.5153 |
1.5153 |
2.1557 |
2.1557 |
2.1397 |
2.1397 |
2.1397 |
2.1397 |
| Cl2 |
1.8048 |
| 2.9227 |
2.7045 |
2.7045 |
2.8823 |
2.8823 |
3.6790 |
2.8865 |
2.8865 |
3.6790 |
| Cl3 |
1.8048 |
2.9227 |
| 2.7045 |
2.7045 |
2.8823 |
2.8823 |
2.8865 |
3.6790 |
3.6790 |
2.8865 |
| C4 |
1.5153 |
2.7045 |
2.7045 |
| 2.5341 |
1.0889 |
3.4740 |
1.0914 |
1.0914 |
2.7742 |
2.7742 |
| C5 |
1.5153 |
2.7045 |
2.7045 |
2.5341 |
| 3.4740 |
1.0889 |
2.7742 |
2.7742 |
1.0914 |
1.0914 |
| H6 |
2.1557 |
2.8823 |
2.8823 |
1.0889 |
3.4740 |
| 4.2947 |
1.7768 |
1.7768 |
3.7658 |
3.7658 |
| H7 |
2.1557 |
2.8823 |
2.8823 |
3.4740 |
1.0889 |
4.2947 |
| 3.7658 |
3.7658 |
1.7768 |
1.7768 |
| H8 |
2.1397 |
3.6790 |
2.8865 |
1.0914 |
2.7742 |
1.7768 |
3.7658 |
| 1.7803 |
3.1240 |
2.5670 |
| H9 |
2.1397 |
2.8865 |
3.6790 |
1.0914 |
2.7742 |
1.7768 |
3.7658 |
1.7803 |
| 2.5670 |
3.1240 |
| H10 |
2.1397 |
2.8865 |
3.6790 |
2.7742 |
1.0914 |
3.7658 |
1.7768 |
3.1240 |
2.5670 |
| 1.7803 |
| H11 |
2.1397 |
3.6790 |
2.8865 |
2.7742 |
1.0914 |
3.7658 |
1.7768 |
2.5670 |
3.1240 |
1.7803 |
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Maximum atom distance is 4.2947Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
108.130 |
|
Cl2 |
C1 |
C4 |
108.778 |
|
Cl2 |
C1 |
C5 |
108.778 |
|
Cl3 |
C1 |
C4 |
108.778 |
|
Cl3 |
C1 |
C5 |
108.778 |
|
C4 |
C1 |
C5 |
113.472 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.675 |
|
C1 |
C4 |
H8 |
109.258 |
|
C1 |
C4 |
H9 |
109.258 |
|
C1 |
C5 |
H7 |
110.675 |
|
C1 |
C5 |
H10 |
109.258 |
|
C1 |
C5 |
H11 |
109.258 |
|
H6 |
C4 |
H8 |
109.163 |
|
H6 |
C4 |
H9 |
109.163 |
|
H7 |
C5 |
H10 |
109.163 |
|
H7 |
C5 |
H11 |
109.163 |
|
H8 |
C4 |
H9 |
109.304 |
|
H10 |
C5 |
H11 |
109.304 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.