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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
MP3/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3336 |
|
0.0000 |
0.3336 |
0.0000 |
| Cl2 |
1.4608 |
0.0000 |
-0.7160 |
|
1.4608 |
-0.7160 |
0.0000 |
| Cl3 |
-1.4608 |
0.0000 |
-0.7160 |
|
-1.4608 |
-0.7160 |
0.0000 |
| C4 |
0.0000 |
1.2677 |
1.1714 |
|
0.0000 |
1.1714 |
1.2677 |
| C5 |
0.0000 |
-1.2677 |
1.1714 |
|
0.0000 |
1.1714 |
-1.2677 |
| H6 |
0.0000 |
2.1522 |
0.5326 |
|
0.0000 |
0.5326 |
2.1522 |
| H7 |
0.0000 |
-2.1522 |
0.5326 |
|
0.0000 |
0.5326 |
-2.1522 |
| H8 |
-0.8912 |
1.2844 |
1.8046 |
|
-0.8912 |
1.8046 |
1.2844 |
| H9 |
0.8912 |
1.2844 |
1.8046 |
|
0.8912 |
1.8046 |
1.2844 |
| H10 |
0.8912 |
-1.2844 |
1.8046 |
|
0.8912 |
1.8046 |
-1.2844 |
| H11 |
-0.8912 |
-1.2844 |
1.8046 |
|
-0.8912 |
1.8046 |
-1.2844 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.7987 |
1.7987 |
1.5195 |
1.5195 |
2.1614 |
2.1614 |
2.1465 |
2.1465 |
2.1465 |
2.1465 |
| Cl2 |
1.7987 |
| 2.9215 |
2.7024 |
2.7024 |
2.8852 |
2.8852 |
3.6789 |
2.8857 |
2.8857 |
3.6789 |
| Cl3 |
1.7987 |
2.9215 |
| 2.7024 |
2.7024 |
2.8852 |
2.8852 |
2.8857 |
3.6789 |
3.6789 |
2.8857 |
| C4 |
1.5195 |
2.7024 |
2.7024 |
| 2.5354 |
1.0911 |
3.4790 |
1.0933 |
1.0933 |
2.7764 |
2.7764 |
| C5 |
1.5195 |
2.7024 |
2.7024 |
2.5354 |
| 3.4790 |
1.0911 |
2.7764 |
2.7764 |
1.0933 |
1.0933 |
| H6 |
2.1614 |
2.8852 |
2.8852 |
1.0911 |
3.4790 |
| 4.3044 |
1.7791 |
1.7791 |
3.7713 |
3.7713 |
| H7 |
2.1614 |
2.8852 |
2.8852 |
3.4790 |
1.0911 |
4.3044 |
| 3.7713 |
3.7713 |
1.7791 |
1.7791 |
| H8 |
2.1465 |
3.6789 |
2.8857 |
1.0933 |
2.7764 |
1.7791 |
3.7713 |
| 1.7823 |
3.1266 |
2.5689 |
| H9 |
2.1465 |
2.8857 |
3.6789 |
1.0933 |
2.7764 |
1.7791 |
3.7713 |
1.7823 |
| 2.5689 |
3.1266 |
| H10 |
2.1465 |
2.8857 |
3.6789 |
2.7764 |
1.0933 |
3.7713 |
1.7791 |
3.1266 |
2.5689 |
| 1.7823 |
| H11 |
2.1465 |
3.6789 |
2.8857 |
2.7764 |
1.0933 |
3.7713 |
1.7791 |
2.5689 |
3.1266 |
1.7823 |
|
Maximum atom distance is 4.3044Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
108.603 |
|
Cl2 |
C1 |
C4 |
108.767 |
|
Cl2 |
C1 |
C5 |
108.767 |
|
Cl3 |
C1 |
C4 |
108.767 |
|
Cl3 |
C1 |
C5 |
108.767 |
|
C4 |
C1 |
C5 |
113.080 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.701 |
|
C1 |
C4 |
H8 |
109.395 |
|
C1 |
C4 |
H9 |
109.395 |
|
C1 |
C5 |
H7 |
110.701 |
|
C1 |
C5 |
H10 |
109.395 |
|
C1 |
C5 |
H11 |
109.395 |
|
H6 |
C4 |
H8 |
109.065 |
|
H6 |
C4 |
H9 |
109.065 |
|
H7 |
C5 |
H10 |
109.065 |
|
H7 |
C5 |
H11 |
109.065 |
|
H8 |
C4 |
H9 |
109.198 |
|
H10 |
C5 |
H11 |
109.198 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.