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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*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3398 |
|
0.0000 |
0.3398 |
0.0000 |
| Cl2 |
1.4674 |
0.0000 |
-0.7202 |
|
1.4674 |
-0.7202 |
0.0000 |
| Cl3 |
-1.4674 |
0.0000 |
-0.7202 |
|
-1.4674 |
-0.7202 |
0.0000 |
| C4 |
0.0000 |
1.2691 |
1.1766 |
|
0.0000 |
1.1766 |
1.2691 |
| C5 |
0.0000 |
-1.2691 |
1.1766 |
|
0.0000 |
1.1766 |
-1.2691 |
| H6 |
0.0000 |
2.1567 |
0.5411 |
|
0.0000 |
0.5411 |
2.1567 |
| H7 |
0.0000 |
-2.1567 |
0.5411 |
|
0.0000 |
0.5411 |
-2.1567 |
| H8 |
-0.8907 |
1.2854 |
1.8116 |
|
-0.8907 |
1.8116 |
1.2854 |
| H9 |
0.8907 |
1.2854 |
1.8116 |
|
0.8907 |
1.8116 |
1.2854 |
| H10 |
0.8907 |
-1.2854 |
1.8116 |
|
0.8907 |
1.8116 |
-1.2854 |
| H11 |
-0.8907 |
-1.2854 |
1.8116 |
|
-0.8907 |
1.8116 |
-1.2854 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.8102 |
1.8102 |
1.5201 |
1.5201 |
2.1661 |
2.1661 |
2.1474 |
2.1474 |
2.1474 |
2.1474 |
| Cl2 |
1.8102 |
| 2.9347 |
2.7132 |
2.7132 |
2.8975 |
2.8975 |
3.6908 |
2.8973 |
2.8973 |
3.6908 |
| Cl3 |
1.8102 |
2.9347 |
| 2.7132 |
2.7132 |
2.8975 |
2.8975 |
2.8973 |
3.6908 |
3.6908 |
2.8973 |
| C4 |
1.5201 |
2.7132 |
2.7132 |
| 2.5381 |
1.0917 |
3.4842 |
1.0940 |
1.0940 |
2.7788 |
2.7788 |
| C5 |
1.5201 |
2.7132 |
2.7132 |
2.5381 |
| 3.4842 |
1.0917 |
2.7788 |
2.7788 |
1.0940 |
1.0940 |
| H6 |
2.1661 |
2.8975 |
2.8975 |
1.0917 |
3.4842 |
| 4.3134 |
1.7795 |
1.7795 |
3.7756 |
3.7756 |
| H7 |
2.1661 |
2.8975 |
2.8975 |
3.4842 |
1.0917 |
4.3134 |
| 3.7756 |
3.7756 |
1.7795 |
1.7795 |
| H8 |
2.1474 |
3.6908 |
2.8973 |
1.0940 |
2.7788 |
1.7795 |
3.7756 |
| 1.7814 |
3.1276 |
2.5708 |
| H9 |
2.1474 |
2.8973 |
3.6908 |
1.0940 |
2.7788 |
1.7795 |
3.7756 |
1.7814 |
| 2.5708 |
3.1276 |
| H10 |
2.1474 |
2.8973 |
3.6908 |
2.7788 |
1.0940 |
3.7756 |
1.7795 |
3.1276 |
2.5708 |
| 1.7814 |
| H11 |
2.1474 |
3.6908 |
2.8973 |
2.7788 |
1.0940 |
3.7756 |
1.7795 |
2.5708 |
3.1276 |
1.7814 |
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Maximum atom distance is 4.3134Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
108.312 |
|
Cl2 |
C1 |
C4 |
108.804 |
|
Cl2 |
C1 |
C5 |
108.804 |
|
Cl3 |
C1 |
C4 |
108.804 |
|
Cl3 |
C1 |
C5 |
108.804 |
|
C4 |
C1 |
C5 |
113.205 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
111.003 |
|
C1 |
C4 |
H8 |
109.387 |
|
C1 |
C4 |
H9 |
109.387 |
|
C1 |
C5 |
H7 |
111.003 |
|
C1 |
C5 |
H10 |
109.387 |
|
C1 |
C5 |
H11 |
109.387 |
|
H6 |
C4 |
H8 |
109.013 |
|
H6 |
C4 |
H9 |
109.013 |
|
H7 |
C5 |
H10 |
109.013 |
|
H7 |
C5 |
H11 |
109.013 |
|
H8 |
C4 |
H9 |
109.007 |
|
H10 |
C5 |
H11 |
109.007 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.