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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/SDD
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3769 |
|
0.0000 |
0.3769 |
0.0000 |
| Cl2 |
1.5101 |
0.0000 |
-0.7346 |
|
1.5101 |
-0.7346 |
0.0000 |
| Cl3 |
-1.5101 |
0.0000 |
-0.7346 |
|
-1.5101 |
-0.7346 |
0.0000 |
| C4 |
0.0000 |
1.2850 |
1.1933 |
|
0.0000 |
1.1933 |
1.2850 |
| C5 |
0.0000 |
-1.2850 |
1.1933 |
|
0.0000 |
1.1933 |
-1.2850 |
| H6 |
0.0000 |
2.1617 |
0.5431 |
|
0.0000 |
0.5431 |
2.1617 |
| H7 |
0.0000 |
-2.1617 |
0.5431 |
|
0.0000 |
0.5431 |
-2.1617 |
| H8 |
-0.8911 |
1.3142 |
1.8276 |
|
-0.8911 |
1.8276 |
1.3142 |
| H9 |
0.8911 |
1.3142 |
1.8276 |
|
0.8911 |
1.8276 |
1.3142 |
| H10 |
0.8911 |
-1.3142 |
1.8276 |
|
0.8911 |
1.8276 |
-1.3142 |
| H11 |
-0.8911 |
-1.3142 |
1.8276 |
|
-0.8911 |
1.8276 |
-1.3142 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.8751 |
1.8751 |
1.5224 |
1.5224 |
2.1681 |
2.1681 |
2.1507 |
2.1507 |
2.1507 |
2.1507 |
| Cl2 |
1.8751 |
| 3.0202 |
2.7656 |
2.7656 |
2.9302 |
2.9302 |
3.7494 |
2.9454 |
2.9454 |
3.7494 |
| Cl3 |
1.8751 |
3.0202 |
| 2.7656 |
2.7656 |
2.9302 |
2.9302 |
2.9454 |
3.7494 |
3.7494 |
2.9454 |
| C4 |
1.5224 |
2.7656 |
2.7656 |
| 2.5700 |
1.0915 |
3.5075 |
1.0942 |
1.0942 |
2.8199 |
2.8199 |
| C5 |
1.5224 |
2.7656 |
2.7656 |
2.5700 |
| 3.5075 |
1.0915 |
2.8199 |
2.8199 |
1.0942 |
1.0942 |
| H6 |
2.1681 |
2.9302 |
2.9302 |
1.0915 |
3.5075 |
| 4.3234 |
1.7783 |
1.7783 |
3.8113 |
3.8113 |
| H7 |
2.1681 |
2.9302 |
2.9302 |
3.5075 |
1.0915 |
4.3234 |
| 3.8113 |
3.8113 |
1.7783 |
1.7783 |
| H8 |
2.1507 |
3.7494 |
2.9454 |
1.0942 |
2.8199 |
1.7783 |
3.8113 |
| 1.7822 |
3.1756 |
2.6283 |
| H9 |
2.1507 |
2.9454 |
3.7494 |
1.0942 |
2.8199 |
1.7783 |
3.8113 |
1.7822 |
| 2.6283 |
3.1756 |
| H10 |
2.1507 |
2.9454 |
3.7494 |
2.8199 |
1.0942 |
3.8113 |
1.7783 |
3.1756 |
2.6283 |
| 1.7822 |
| H11 |
2.1507 |
3.7494 |
2.9454 |
2.8199 |
1.0942 |
3.8113 |
1.7783 |
2.6283 |
3.1756 |
1.7822 |
|
Maximum atom distance is 4.3234Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
107.288 |
|
Cl2 |
C1 |
C4 |
108.535 |
|
Cl2 |
C1 |
C5 |
108.535 |
|
Cl3 |
C1 |
C4 |
108.535 |
|
Cl3 |
C1 |
C5 |
108.535 |
|
C4 |
C1 |
C5 |
115.144 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
111.013 |
|
C1 |
C4 |
H8 |
109.474 |
|
C1 |
C4 |
H9 |
109.474 |
|
C1 |
C5 |
H7 |
111.013 |
|
C1 |
C5 |
H10 |
109.474 |
|
C1 |
C5 |
H11 |
109.474 |
|
H6 |
C4 |
H8 |
108.898 |
|
H6 |
C4 |
H9 |
108.898 |
|
H7 |
C5 |
H10 |
108.898 |
|
H7 |
C5 |
H11 |
108.898 |
|
H8 |
C4 |
H9 |
109.054 |
|
H10 |
C5 |
H11 |
109.054 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.