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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
wB97X-D/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 |
0.3410 |
|
0.0000 |
0.3410 |
0.0000 |
| Cl2 |
1.4593 |
0.0000 |
-0.7194 |
|
1.4593 |
-0.7194 |
0.0000 |
| Cl3 |
-1.4593 |
0.0000 |
-0.7194 |
|
-1.4593 |
-0.7194 |
0.0000 |
| C4 |
0.0000 |
1.2698 |
1.1751 |
|
0.0000 |
1.1751 |
1.2698 |
| C5 |
0.0000 |
-1.2698 |
1.1751 |
|
0.0000 |
1.1751 |
-1.2698 |
| H6 |
0.0000 |
2.1543 |
0.5371 |
|
0.0000 |
0.5371 |
2.1543 |
| H7 |
0.0000 |
-2.1543 |
0.5371 |
|
0.0000 |
0.5371 |
-2.1543 |
| H8 |
-0.8904 |
1.2866 |
1.8091 |
|
-0.8904 |
1.8091 |
1.2866 |
| H9 |
0.8904 |
1.2866 |
1.8091 |
|
0.8904 |
1.8091 |
1.2866 |
| H10 |
0.8904 |
-1.2866 |
1.8091 |
|
0.8904 |
1.8091 |
-1.2866 |
| H11 |
-0.8904 |
-1.2866 |
1.8091 |
|
-0.8904 |
1.8091 |
-1.2866 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.8039 |
1.8039 |
1.5192 |
1.5192 |
2.1632 |
2.1632 |
2.1456 |
2.1456 |
2.1456 |
2.1456 |
| Cl2 |
1.8039 |
| 2.9187 |
2.7076 |
2.7076 |
2.8895 |
2.8895 |
3.6837 |
2.8935 |
2.8935 |
3.6837 |
| Cl3 |
1.8039 |
2.9187 |
| 2.7076 |
2.7076 |
2.8895 |
2.8895 |
2.8935 |
3.6837 |
3.6837 |
2.8935 |
| C4 |
1.5192 |
2.7076 |
2.7076 |
| 2.5396 |
1.0906 |
3.4830 |
1.0932 |
1.0932 |
2.7803 |
2.7803 |
| C5 |
1.5192 |
2.7076 |
2.7076 |
2.5396 |
| 3.4830 |
1.0906 |
2.7803 |
2.7803 |
1.0932 |
1.0932 |
| H6 |
2.1632 |
2.8895 |
2.8895 |
1.0906 |
3.4830 |
| 4.3085 |
1.7787 |
1.7787 |
3.7750 |
3.7750 |
| H7 |
2.1632 |
2.8895 |
2.8895 |
3.4830 |
1.0906 |
4.3085 |
| 3.7750 |
3.7750 |
1.7787 |
1.7787 |
| H8 |
2.1456 |
3.6837 |
2.8935 |
1.0932 |
2.7803 |
1.7787 |
3.7750 |
| 1.7808 |
3.1294 |
2.5733 |
| H9 |
2.1456 |
2.8935 |
3.6837 |
1.0932 |
2.7803 |
1.7787 |
3.7750 |
1.7808 |
| 2.5733 |
3.1294 |
| H10 |
2.1456 |
2.8935 |
3.6837 |
2.7803 |
1.0932 |
3.7750 |
1.7787 |
3.1294 |
2.5733 |
| 1.7808 |
| H11 |
2.1456 |
3.6837 |
2.8935 |
2.7803 |
1.0932 |
3.7750 |
1.7787 |
2.5733 |
3.1294 |
1.7808 |
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Maximum atom distance is 4.3085Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
107.994 |
|
Cl2 |
C1 |
C4 |
108.828 |
|
Cl2 |
C1 |
C5 |
108.828 |
|
Cl3 |
C1 |
C4 |
108.828 |
|
Cl3 |
C1 |
C5 |
108.828 |
|
C4 |
C1 |
C5 |
113.402 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.895 |
|
C1 |
C4 |
H8 |
109.347 |
|
C1 |
C4 |
H9 |
109.347 |
|
C1 |
C5 |
H7 |
110.895 |
|
C1 |
C5 |
H10 |
109.347 |
|
C1 |
C5 |
H11 |
109.347 |
|
H6 |
C4 |
H8 |
109.074 |
|
H6 |
C4 |
H9 |
109.074 |
|
H7 |
C5 |
H10 |
109.074 |
|
H7 |
C5 |
H11 |
109.074 |
|
H8 |
C4 |
H9 |
109.078 |
|
H10 |
C5 |
H11 |
109.078 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.