|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3CCl2CH3 (Propane, 2,2-dichloro-)
1A1 C2V
1910171554
InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3 INChIKey=ZEOVXNVKXIPWMS-UHFFFAOYSA-N
B3PW91/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 |
0.3482 |
|
0.0000 |
0.3482 |
0.0000 |
| Cl2 |
1.4725 |
0.0000 |
-0.7188 |
|
1.4725 |
-0.7188 |
0.0000 |
| Cl3 |
-1.4725 |
0.0000 |
-0.7188 |
|
-1.4725 |
-0.7188 |
0.0000 |
| C4 |
0.0000 |
1.2677 |
1.1720 |
|
0.0000 |
1.1720 |
1.2677 |
| C5 |
0.0000 |
-1.2677 |
1.1720 |
|
0.0000 |
1.1720 |
-1.2677 |
| H6 |
0.0000 |
2.1485 |
0.5317 |
|
0.0000 |
0.5317 |
2.1485 |
| H7 |
0.0000 |
-2.1485 |
0.5317 |
|
0.0000 |
0.5317 |
-2.1485 |
| H8 |
-0.8889 |
1.2916 |
1.8054 |
|
-0.8889 |
1.8054 |
1.2916 |
| H9 |
0.8889 |
1.2916 |
1.8054 |
|
0.8889 |
1.8054 |
1.2916 |
| H10 |
0.8889 |
-1.2916 |
1.8054 |
|
0.8889 |
1.8054 |
-1.2916 |
| H11 |
-0.8889 |
-1.2916 |
1.8054 |
|
-0.8889 |
1.8054 |
-1.2916 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.8184 |
1.8184 |
1.5119 |
1.5119 |
2.1563 |
2.1563 |
2.1405 |
2.1405 |
2.1405 |
2.1405 |
| Cl2 |
1.8184 |
| 2.9450 |
2.7112 |
2.7112 |
2.8893 |
2.8893 |
3.6899 |
2.8949 |
2.8949 |
3.6899 |
| Cl3 |
1.8184 |
2.9450 |
| 2.7112 |
2.7112 |
2.8893 |
2.8893 |
2.8949 |
3.6899 |
3.6899 |
2.8949 |
| C4 |
1.5119 |
2.7112 |
2.7112 |
| 2.5354 |
1.0889 |
3.4757 |
1.0917 |
1.0917 |
2.7823 |
2.7823 |
| C5 |
1.5119 |
2.7112 |
2.7112 |
2.5354 |
| 3.4757 |
1.0889 |
2.7823 |
2.7823 |
1.0917 |
1.0917 |
| H6 |
2.1563 |
2.8893 |
2.8893 |
1.0889 |
3.4757 |
| 4.2970 |
1.7739 |
1.7739 |
3.7744 |
3.7744 |
| H7 |
2.1563 |
2.8893 |
2.8893 |
3.4757 |
1.0889 |
4.2970 |
| 3.7744 |
3.7744 |
1.7739 |
1.7739 |
| H8 |
2.1405 |
3.6899 |
2.8949 |
1.0917 |
2.7823 |
1.7739 |
3.7744 |
| 1.7778 |
3.1357 |
2.5831 |
| H9 |
2.1405 |
2.8949 |
3.6899 |
1.0917 |
2.7823 |
1.7739 |
3.7744 |
1.7778 |
| 2.5831 |
3.1357 |
| H10 |
2.1405 |
2.8949 |
3.6899 |
2.7823 |
1.0917 |
3.7744 |
1.7739 |
3.1357 |
2.5831 |
| 1.7778 |
| H11 |
2.1405 |
3.6899 |
2.8949 |
2.7823 |
1.0917 |
3.7744 |
1.7739 |
2.5831 |
3.1357 |
1.7778 |
|
Maximum atom distance is 4.2970Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
108.144 |
|
Cl2 |
C1 |
C4 |
108.646 |
|
Cl2 |
C1 |
C5 |
108.646 |
|
Cl3 |
C1 |
C4 |
108.646 |
|
Cl3 |
C1 |
C5 |
108.646 |
|
C4 |
C1 |
C5 |
113.967 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.967 |
|
C1 |
C4 |
H8 |
109.538 |
|
C1 |
C4 |
H9 |
109.538 |
|
C1 |
C5 |
H7 |
110.967 |
|
C1 |
C5 |
H10 |
109.538 |
|
C1 |
C5 |
H11 |
109.538 |
|
H6 |
C4 |
H8 |
108.874 |
|
H6 |
C4 |
H9 |
108.874 |
|
H7 |
C5 |
H10 |
108.874 |
|
H7 |
C5 |
H11 |
108.874 |
|
H8 |
C4 |
H9 |
109.016 |
|
H10 |
C5 |
H11 |
109.016 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.