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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/CEP-121G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3387 |
|
0.0000 |
0.3387 |
0.0000 |
| Cl2 |
1.4647 |
0.0000 |
-0.7201 |
|
1.4647 |
-0.7201 |
0.0000 |
| Cl3 |
-1.4647 |
0.0000 |
-0.7201 |
|
-1.4647 |
-0.7201 |
0.0000 |
| C4 |
0.0000 |
1.2772 |
1.1781 |
|
0.0000 |
1.1781 |
1.2772 |
| C5 |
0.0000 |
-1.2772 |
1.1781 |
|
0.0000 |
1.1781 |
-1.2772 |
| H6 |
0.0000 |
2.1546 |
0.5440 |
|
0.0000 |
0.5440 |
2.1546 |
| H7 |
0.0000 |
-2.1546 |
0.5440 |
|
0.0000 |
0.5440 |
-2.1546 |
| H8 |
-0.8843 |
1.2950 |
1.8069 |
|
-0.8843 |
1.8069 |
1.2950 |
| H9 |
0.8843 |
1.2950 |
1.8069 |
|
0.8843 |
1.8069 |
1.2950 |
| H10 |
0.8843 |
-1.2950 |
1.8069 |
|
0.8843 |
1.8069 |
-1.2950 |
| H11 |
-0.8843 |
-1.2950 |
1.8069 |
|
-0.8843 |
1.8069 |
-1.2950 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.8073 |
1.8073 |
1.5283 |
1.5283 |
2.1643 |
2.1643 |
2.1482 |
2.1482 |
2.1482 |
2.1482 |
| Cl2 |
1.8073 |
| 2.9294 |
2.7166 |
2.7166 |
2.8958 |
2.8958 |
3.6852 |
2.8982 |
2.8982 |
3.6852 |
| Cl3 |
1.8073 |
2.9294 |
| 2.7166 |
2.7166 |
2.8958 |
2.8958 |
2.8982 |
3.6852 |
3.6852 |
2.8982 |
| C4 |
1.5283 |
2.7166 |
2.7166 |
| 2.5543 |
1.0826 |
3.4898 |
1.0852 |
1.0852 |
2.7917 |
2.7917 |
| C5 |
1.5283 |
2.7166 |
2.7166 |
2.5543 |
| 3.4898 |
1.0826 |
2.7917 |
2.7917 |
1.0852 |
1.0852 |
| H6 |
2.1643 |
2.8958 |
2.8958 |
1.0826 |
3.4898 |
| 4.3091 |
1.7652 |
1.7652 |
3.7784 |
3.7784 |
| H7 |
2.1643 |
2.8958 |
2.8958 |
3.4898 |
1.0826 |
4.3091 |
| 3.7784 |
3.7784 |
1.7652 |
1.7652 |
| H8 |
2.1482 |
3.6852 |
2.8982 |
1.0852 |
2.7917 |
1.7652 |
3.7784 |
| 1.7686 |
3.1362 |
2.5900 |
| H9 |
2.1482 |
2.8982 |
3.6852 |
1.0852 |
2.7917 |
1.7652 |
3.7784 |
1.7686 |
| 2.5900 |
3.1362 |
| H10 |
2.1482 |
2.8982 |
3.6852 |
2.7917 |
1.0852 |
3.7784 |
1.7652 |
3.1362 |
2.5900 |
| 1.7686 |
| H11 |
2.1482 |
3.6852 |
2.8982 |
2.7917 |
1.0852 |
3.7784 |
1.7652 |
2.5900 |
3.1362 |
1.7686 |
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Maximum atom distance is 4.3091Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
108.276 |
|
Cl2 |
C1 |
C4 |
108.770 |
|
Cl2 |
C1 |
C5 |
108.770 |
|
Cl3 |
C1 |
C4 |
108.770 |
|
Cl3 |
C1 |
C5 |
108.770 |
|
C4 |
C1 |
C5 |
113.368 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.827 |
|
C1 |
C4 |
H8 |
109.388 |
|
C1 |
C4 |
H9 |
109.388 |
|
C1 |
C5 |
H7 |
110.827 |
|
C1 |
C5 |
H10 |
109.388 |
|
C1 |
C5 |
H11 |
109.388 |
|
H6 |
C4 |
H8 |
109.031 |
|
H6 |
C4 |
H9 |
109.031 |
|
H7 |
C5 |
H10 |
109.031 |
|
H7 |
C5 |
H11 |
109.031 |
|
H8 |
C4 |
H9 |
109.150 |
|
H10 |
C5 |
H11 |
109.150 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.