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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/TZVP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3455 |
|
0.0000 |
0.3455 |
0.0000 |
| Cl2 |
1.4694 |
0.0000 |
-0.7207 |
|
1.4694 |
-0.7207 |
0.0000 |
| Cl3 |
-1.4694 |
0.0000 |
-0.7207 |
|
-1.4694 |
-0.7207 |
0.0000 |
| C4 |
0.0000 |
1.2661 |
1.1761 |
|
0.0000 |
1.1761 |
1.2661 |
| C5 |
0.0000 |
-1.2661 |
1.1761 |
|
0.0000 |
1.1761 |
-1.2661 |
| H6 |
0.0000 |
2.1494 |
0.5404 |
|
0.0000 |
0.5404 |
2.1494 |
| H7 |
0.0000 |
-2.1494 |
0.5404 |
|
0.0000 |
0.5404 |
-2.1494 |
| H8 |
-0.8883 |
1.2842 |
1.8089 |
|
-0.8883 |
1.8089 |
1.2842 |
| H9 |
0.8883 |
1.2842 |
1.8089 |
|
0.8883 |
1.8089 |
1.2842 |
| H10 |
0.8883 |
-1.2842 |
1.8089 |
|
0.8883 |
1.8089 |
-1.2842 |
| H11 |
-0.8883 |
-1.2842 |
1.8089 |
|
-0.8883 |
1.8089 |
-1.2842 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.8154 |
1.8154 |
1.5142 |
1.5142 |
2.1582 |
2.1582 |
2.1400 |
2.1400 |
2.1400 |
2.1400 |
| Cl2 |
1.8154 |
| 2.9387 |
2.7129 |
2.7129 |
2.8929 |
2.8929 |
3.6887 |
2.8958 |
2.8958 |
3.6887 |
| Cl3 |
1.8154 |
2.9387 |
| 2.7129 |
2.7129 |
2.8929 |
2.8929 |
2.8958 |
3.6887 |
3.6887 |
2.8958 |
| C4 |
1.5142 |
2.7129 |
2.7129 |
| 2.5322 |
1.0882 |
3.4741 |
1.0908 |
1.0908 |
2.7737 |
2.7737 |
| C5 |
1.5142 |
2.7129 |
2.7129 |
2.5322 |
| 3.4741 |
1.0882 |
2.7737 |
2.7737 |
1.0908 |
1.0908 |
| H6 |
2.1582 |
2.8929 |
2.8929 |
1.0882 |
3.4741 |
| 4.2987 |
1.7738 |
1.7738 |
3.7666 |
3.7666 |
| H7 |
2.1582 |
2.8929 |
2.8929 |
3.4741 |
1.0882 |
4.2987 |
| 3.7666 |
3.7666 |
1.7738 |
1.7738 |
| H8 |
2.1400 |
3.6887 |
2.8958 |
1.0908 |
2.7737 |
1.7738 |
3.7666 |
| 1.7765 |
3.1230 |
2.5685 |
| H9 |
2.1400 |
2.8958 |
3.6887 |
1.0908 |
2.7737 |
1.7738 |
3.7666 |
1.7765 |
| 2.5685 |
3.1230 |
| H10 |
2.1400 |
2.8958 |
3.6887 |
2.7737 |
1.0908 |
3.7666 |
1.7738 |
3.1230 |
2.5685 |
| 1.7765 |
| H11 |
2.1400 |
3.6887 |
2.8958 |
2.7737 |
1.0908 |
3.7666 |
1.7738 |
2.5685 |
3.1230 |
1.7765 |
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Maximum atom distance is 4.2987Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
108.070 |
|
Cl2 |
C1 |
C4 |
108.792 |
|
Cl2 |
C1 |
C5 |
108.792 |
|
Cl3 |
C1 |
C4 |
108.792 |
|
Cl3 |
C1 |
C5 |
108.792 |
|
C4 |
C1 |
C5 |
113.471 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.994 |
|
C1 |
C4 |
H8 |
109.398 |
|
C1 |
C4 |
H9 |
109.398 |
|
C1 |
C5 |
H7 |
110.994 |
|
C1 |
C5 |
H10 |
109.398 |
|
C1 |
C5 |
H11 |
109.398 |
|
H6 |
C4 |
H8 |
108.988 |
|
H6 |
C4 |
H9 |
108.988 |
|
H7 |
C5 |
H10 |
108.988 |
|
H7 |
C5 |
H11 |
108.988 |
|
H8 |
C4 |
H9 |
109.045 |
|
H10 |
C5 |
H11 |
109.045 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.