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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
B2PLYP/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 |
0.3412 |
|
0.0000 |
0.3412 |
0.0000 |
| Cl2 |
1.4709 |
0.0000 |
-0.7190 |
|
1.4709 |
-0.7190 |
0.0000 |
| Cl3 |
-1.4709 |
0.0000 |
-0.7190 |
|
-1.4709 |
-0.7190 |
0.0000 |
| C4 |
0.0000 |
1.2709 |
1.1746 |
|
0.0000 |
1.1746 |
1.2709 |
| C5 |
0.0000 |
-1.2709 |
1.1746 |
|
0.0000 |
1.1746 |
-1.2709 |
| H6 |
0.0000 |
2.1542 |
0.5357 |
|
0.0000 |
0.5357 |
2.1542 |
| H7 |
0.0000 |
-2.1542 |
0.5357 |
|
0.0000 |
0.5357 |
-2.1542 |
| H8 |
-0.8901 |
1.2899 |
1.8079 |
|
-0.8901 |
1.8079 |
1.2899 |
| H9 |
0.8901 |
1.2899 |
1.8079 |
|
0.8901 |
1.8079 |
1.2899 |
| H10 |
0.8901 |
-1.2899 |
1.8079 |
|
0.8901 |
1.8079 |
-1.2899 |
| H11 |
-0.8901 |
-1.2899 |
1.8079 |
|
-0.8901 |
1.8079 |
-1.2899 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.8132 |
1.8132 |
1.5198 |
1.5198 |
2.1630 |
2.1630 |
2.1465 |
2.1465 |
2.1465 |
2.1465 |
| Cl2 |
1.8132 |
| 2.9419 |
2.7137 |
2.7137 |
2.8945 |
2.8945 |
3.6910 |
2.8959 |
2.8959 |
3.6910 |
| Cl3 |
1.8132 |
2.9419 |
| 2.7137 |
2.7137 |
2.8945 |
2.8945 |
2.8959 |
3.6910 |
3.6910 |
2.8959 |
| C4 |
1.5198 |
2.7137 |
2.7137 |
| 2.5418 |
1.0901 |
3.4842 |
1.0926 |
1.0926 |
2.7841 |
2.7841 |
| C5 |
1.5198 |
2.7137 |
2.7137 |
2.5418 |
| 3.4842 |
1.0901 |
2.7841 |
2.7841 |
1.0926 |
1.0926 |
| H6 |
2.1630 |
2.8945 |
2.8945 |
1.0901 |
3.4842 |
| 4.3084 |
1.7770 |
1.7770 |
3.7779 |
3.7779 |
| H7 |
2.1630 |
2.8945 |
2.8945 |
3.4842 |
1.0901 |
4.3084 |
| 3.7779 |
3.7779 |
1.7770 |
1.7770 |
| H8 |
2.1465 |
3.6910 |
2.8959 |
1.0926 |
2.7841 |
1.7770 |
3.7779 |
| 1.7802 |
3.1344 |
2.5798 |
| H9 |
2.1465 |
2.8959 |
3.6910 |
1.0926 |
2.7841 |
1.7770 |
3.7779 |
1.7802 |
| 2.5798 |
3.1344 |
| H10 |
2.1465 |
2.8959 |
3.6910 |
2.7841 |
1.0926 |
3.7779 |
1.7770 |
3.1344 |
2.5798 |
| 1.7802 |
| H11 |
2.1465 |
3.6910 |
2.8959 |
2.7841 |
1.0926 |
3.7779 |
1.7770 |
2.5798 |
3.1344 |
1.7802 |
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Maximum atom distance is 4.3084Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
108.438 |
|
Cl2 |
C1 |
C4 |
108.700 |
|
Cl2 |
C1 |
C5 |
108.700 |
|
Cl3 |
C1 |
C4 |
108.700 |
|
Cl3 |
C1 |
C5 |
108.700 |
|
C4 |
C1 |
C5 |
113.491 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.868 |
|
C1 |
C4 |
H8 |
109.413 |
|
C1 |
C4 |
H9 |
109.413 |
|
C1 |
C5 |
H7 |
110.868 |
|
C1 |
C5 |
H10 |
109.413 |
|
C1 |
C5 |
H11 |
109.413 |
|
H6 |
C4 |
H8 |
109.005 |
|
H6 |
C4 |
H9 |
109.005 |
|
H7 |
C5 |
H10 |
109.005 |
|
H7 |
C5 |
H11 |
109.005 |
|
H8 |
C4 |
H9 |
109.109 |
|
H10 |
C5 |
H11 |
109.109 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.