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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/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3400 |
|
0.0000 |
0.3400 |
0.0000 |
| Cl2 |
1.4577 |
0.0000 |
-0.7183 |
|
1.4577 |
-0.7183 |
0.0000 |
| Cl3 |
-1.4577 |
0.0000 |
-0.7183 |
|
-1.4577 |
-0.7183 |
0.0000 |
| C4 |
0.0000 |
1.2689 |
1.1742 |
|
0.0000 |
1.1742 |
1.2689 |
| C5 |
0.0000 |
-1.2689 |
1.1742 |
|
0.0000 |
1.1742 |
-1.2689 |
| H6 |
0.0000 |
2.1454 |
0.5409 |
|
0.0000 |
0.5409 |
2.1454 |
| H7 |
0.0000 |
-2.1454 |
0.5409 |
|
0.0000 |
0.5409 |
-2.1454 |
| H8 |
-0.8833 |
1.2870 |
1.8023 |
|
-0.8833 |
1.8023 |
1.2870 |
| H9 |
0.8833 |
1.2870 |
1.8023 |
|
0.8833 |
1.8023 |
1.2870 |
| H10 |
0.8833 |
-1.2870 |
1.8023 |
|
0.8833 |
1.8023 |
-1.2870 |
| H11 |
-0.8833 |
-1.2870 |
1.8023 |
|
-0.8833 |
1.8023 |
-1.2870 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.8014 |
1.8014 |
1.5185 |
1.5185 |
2.1547 |
2.1547 |
2.1389 |
2.1389 |
2.1389 |
2.1389 |
| Cl2 |
1.8014 |
| 2.9154 |
2.7049 |
2.7049 |
2.8832 |
2.8832 |
3.6729 |
2.8878 |
2.8878 |
3.6729 |
| Cl3 |
1.8014 |
2.9154 |
| 2.7049 |
2.7049 |
2.8832 |
2.8832 |
2.8878 |
3.6729 |
3.6729 |
2.8878 |
| C4 |
1.5185 |
2.7049 |
2.7049 |
| 2.5377 |
1.0813 |
3.4725 |
1.0840 |
1.0840 |
2.7762 |
2.7762 |
| C5 |
1.5185 |
2.7049 |
2.7049 |
2.5377 |
| 3.4725 |
1.0813 |
2.7762 |
2.7762 |
1.0840 |
1.0840 |
| H6 |
2.1547 |
2.8832 |
2.8832 |
1.0813 |
3.4725 |
| 4.2907 |
1.7630 |
1.7630 |
3.7620 |
3.7620 |
| H7 |
2.1547 |
2.8832 |
2.8832 |
3.4725 |
1.0813 |
4.2907 |
| 3.7620 |
3.7620 |
1.7630 |
1.7630 |
| H8 |
2.1389 |
3.6729 |
2.8878 |
1.0840 |
2.7762 |
1.7630 |
3.7620 |
| 1.7667 |
3.1220 |
2.5740 |
| H9 |
2.1389 |
2.8878 |
3.6729 |
1.0840 |
2.7762 |
1.7630 |
3.7620 |
1.7667 |
| 2.5740 |
3.1220 |
| H10 |
2.1389 |
2.8878 |
3.6729 |
2.7762 |
1.0840 |
3.7620 |
1.7630 |
3.1220 |
2.5740 |
| 1.7667 |
| H11 |
2.1389 |
3.6729 |
2.8878 |
2.7762 |
1.0840 |
3.7620 |
1.7630 |
2.5740 |
3.1220 |
1.7667 |
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Maximum atom distance is 4.2907Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
108.040 |
|
Cl2 |
C1 |
C4 |
108.828 |
|
Cl2 |
C1 |
C5 |
108.828 |
|
Cl3 |
C1 |
C4 |
108.828 |
|
Cl3 |
C1 |
C5 |
108.828 |
|
C4 |
C1 |
C5 |
113.359 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.831 |
|
C1 |
C4 |
H8 |
109.406 |
|
C1 |
C4 |
H9 |
109.406 |
|
C1 |
C5 |
H7 |
110.831 |
|
C1 |
C5 |
H10 |
109.406 |
|
C1 |
C5 |
H11 |
109.406 |
|
H6 |
C4 |
H8 |
109.011 |
|
H6 |
C4 |
H9 |
109.011 |
|
H7 |
C5 |
H10 |
109.011 |
|
H7 |
C5 |
H11 |
109.011 |
|
H8 |
C4 |
H9 |
109.151 |
|
H10 |
C5 |
H11 |
109.151 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.