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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
PBEPBE/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3469 |
|
0.0000 |
0.3469 |
0.0000 |
| Cl2 |
1.4712 |
0.0000 |
-0.7198 |
|
1.4712 |
-0.7198 |
0.0000 |
| Cl3 |
-1.4712 |
0.0000 |
-0.7198 |
|
-1.4712 |
-0.7198 |
0.0000 |
| C4 |
0.0000 |
1.2731 |
1.1742 |
|
0.0000 |
1.1742 |
1.2731 |
| C5 |
0.0000 |
-1.2731 |
1.1742 |
|
0.0000 |
1.1742 |
-1.2731 |
| H6 |
0.0000 |
2.1580 |
0.5287 |
|
0.0000 |
0.5287 |
2.1580 |
| H7 |
0.0000 |
-2.1580 |
0.5287 |
|
0.0000 |
0.5287 |
-2.1580 |
| H8 |
-0.8948 |
1.2959 |
1.8110 |
|
-0.8948 |
1.8110 |
1.2959 |
| H9 |
0.8948 |
1.2959 |
1.8110 |
|
0.8948 |
1.8110 |
1.2959 |
| H10 |
0.8948 |
-1.2959 |
1.8110 |
|
0.8948 |
1.8110 |
-1.2959 |
| H11 |
-0.8948 |
-1.2959 |
1.8110 |
|
-0.8948 |
1.8110 |
-1.2959 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.8172 |
1.8172 |
1.5183 |
1.5183 |
2.1656 |
2.1656 |
2.1502 |
2.1502 |
2.1502 |
2.1502 |
| Cl2 |
1.8172 |
| 2.9424 |
2.7153 |
2.7153 |
2.8949 |
2.8949 |
3.6989 |
2.9011 |
2.9011 |
3.6989 |
| Cl3 |
1.8172 |
2.9424 |
| 2.7153 |
2.7153 |
2.8949 |
2.8949 |
2.9011 |
3.6989 |
3.6989 |
2.9011 |
| C4 |
1.5183 |
2.7153 |
2.7153 |
| 2.5461 |
1.0954 |
3.4913 |
1.0984 |
1.0984 |
2.7939 |
2.7939 |
| C5 |
1.5183 |
2.7153 |
2.7153 |
2.5461 |
| 3.4913 |
1.0954 |
2.7939 |
2.7939 |
1.0984 |
1.0984 |
| H6 |
2.1656 |
2.8949 |
2.8949 |
1.0954 |
3.4913 |
| 4.3160 |
1.7855 |
1.7855 |
3.7914 |
3.7914 |
| H7 |
2.1656 |
2.8949 |
2.8949 |
3.4913 |
1.0954 |
4.3160 |
| 3.7914 |
3.7914 |
1.7855 |
1.7855 |
| H8 |
2.1502 |
3.6989 |
2.9011 |
1.0984 |
2.7939 |
1.7855 |
3.7914 |
| 1.7895 |
3.1496 |
2.5918 |
| H9 |
2.1502 |
2.9011 |
3.6989 |
1.0984 |
2.7939 |
1.7855 |
3.7914 |
1.7895 |
| 2.5918 |
3.1496 |
| H10 |
2.1502 |
2.9011 |
3.6989 |
2.7939 |
1.0984 |
3.7914 |
1.7855 |
3.1496 |
2.5918 |
| 1.7895 |
| H11 |
2.1502 |
3.6989 |
2.9011 |
2.7939 |
1.0984 |
3.7914 |
1.7855 |
2.5918 |
3.1496 |
1.7895 |
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Maximum atom distance is 4.3160Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
108.111 |
|
Cl2 |
C1 |
C4 |
108.655 |
|
Cl2 |
C1 |
C5 |
108.655 |
|
Cl3 |
C1 |
C4 |
108.655 |
|
Cl3 |
C1 |
C5 |
108.655 |
|
C4 |
C1 |
C5 |
113.962 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.871 |
|
C1 |
C4 |
H8 |
109.471 |
|
C1 |
C4 |
H9 |
109.471 |
|
C1 |
C5 |
H7 |
110.871 |
|
C1 |
C5 |
H10 |
109.471 |
|
C1 |
C5 |
H11 |
109.471 |
|
H6 |
C4 |
H8 |
108.954 |
|
H6 |
C4 |
H9 |
108.954 |
|
H7 |
C5 |
H10 |
108.954 |
|
H7 |
C5 |
H11 |
108.954 |
|
H8 |
C4 |
H9 |
109.091 |
|
H10 |
C5 |
H11 |
109.091 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.