|
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
mPW1PW91/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3468 |
|
0.0000 |
0.3468 |
0.0000 |
| Cl2 |
1.5039 |
0.0000 |
-0.7302 |
|
1.5039 |
-0.7302 |
0.0000 |
| Cl3 |
-1.5039 |
0.0000 |
-0.7302 |
|
-1.5039 |
-0.7302 |
0.0000 |
| C4 |
0.0000 |
1.2958 |
1.1949 |
|
0.0000 |
1.1949 |
1.2958 |
| C5 |
0.0000 |
-1.2958 |
1.1949 |
|
0.0000 |
1.1949 |
-1.2958 |
| H6 |
0.0000 |
2.1784 |
0.5433 |
|
0.0000 |
0.5433 |
2.1784 |
| H7 |
0.0000 |
-2.1784 |
0.5433 |
|
0.0000 |
0.5433 |
-2.1784 |
| H8 |
-0.8960 |
1.3138 |
1.8301 |
|
-0.8960 |
1.8301 |
1.3138 |
| H9 |
0.8960 |
1.3138 |
1.8301 |
|
0.8960 |
1.8301 |
1.3138 |
| H10 |
0.8960 |
-1.3138 |
1.8301 |
|
0.8960 |
1.8301 |
-1.3138 |
| H11 |
-0.8960 |
-1.3138 |
1.8301 |
|
-0.8960 |
1.8301 |
-1.3138 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.8498 |
1.8498 |
1.5487 |
1.5487 |
2.1872 |
2.1872 |
2.1747 |
2.1747 |
2.1747 |
2.1747 |
| Cl2 |
1.8498 |
| 3.0079 |
2.7653 |
2.7653 |
2.9375 |
2.9375 |
3.7471 |
2.9412 |
2.9412 |
3.7471 |
| Cl3 |
1.8498 |
3.0079 |
| 2.7653 |
2.7653 |
2.9375 |
2.9375 |
2.9412 |
3.7471 |
3.7471 |
2.9412 |
| C4 |
1.5487 |
2.7653 |
2.7653 |
| 2.5916 |
1.0971 |
3.5348 |
1.0985 |
1.0985 |
2.8313 |
2.8313 |
| C5 |
1.5487 |
2.7653 |
2.7653 |
2.5916 |
| 3.5348 |
1.0971 |
2.8313 |
2.8313 |
1.0985 |
1.0985 |
| H6 |
2.1872 |
2.9375 |
2.9375 |
1.0971 |
3.5348 |
| 4.3568 |
1.7906 |
1.7906 |
3.8280 |
3.8280 |
| H7 |
2.1872 |
2.9375 |
2.9375 |
3.5348 |
1.0971 |
4.3568 |
| 3.8280 |
3.8280 |
1.7906 |
1.7906 |
| H8 |
2.1747 |
3.7471 |
2.9412 |
1.0985 |
2.8313 |
1.7906 |
3.8280 |
| 1.7919 |
3.1804 |
2.6275 |
| H9 |
2.1747 |
2.9412 |
3.7471 |
1.0985 |
2.8313 |
1.7906 |
3.8280 |
1.7919 |
| 2.6275 |
3.1804 |
| H10 |
2.1747 |
2.9412 |
3.7471 |
2.8313 |
1.0985 |
3.8280 |
1.7906 |
3.1804 |
2.6275 |
| 1.7919 |
| H11 |
2.1747 |
3.7471 |
2.9412 |
2.8313 |
1.0985 |
3.8280 |
1.7906 |
2.6275 |
3.1804 |
1.7919 |
|
Maximum atom distance is 4.3568Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
108.788 |
|
Cl2 |
C1 |
C4 |
108.593 |
|
Cl2 |
C1 |
C5 |
108.593 |
|
Cl3 |
C1 |
C4 |
108.593 |
|
Cl3 |
C1 |
C5 |
108.593 |
|
C4 |
C1 |
C5 |
113.590 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.359 |
|
C1 |
C4 |
H8 |
109.294 |
|
C1 |
C4 |
H9 |
109.294 |
|
C1 |
C5 |
H7 |
110.359 |
|
C1 |
C5 |
H10 |
109.294 |
|
C1 |
C5 |
H11 |
109.294 |
|
H6 |
C4 |
H8 |
109.288 |
|
H6 |
C4 |
H9 |
109.288 |
|
H7 |
C5 |
H10 |
109.288 |
|
H7 |
C5 |
H11 |
109.288 |
|
H8 |
C4 |
H9 |
109.302 |
|
H10 |
C5 |
H11 |
109.302 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.