|
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
M06-2X/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3403 |
|
0.0000 |
0.3403 |
0.0000 |
| Cl2 |
1.4616 |
0.0000 |
-0.7173 |
|
1.4616 |
-0.7173 |
0.0000 |
| Cl3 |
-1.4616 |
0.0000 |
-0.7173 |
|
-1.4616 |
-0.7173 |
0.0000 |
| C4 |
0.0000 |
1.2667 |
1.1719 |
|
0.0000 |
1.1719 |
1.2667 |
| C5 |
0.0000 |
-1.2667 |
1.1719 |
|
0.0000 |
1.1719 |
-1.2667 |
| H6 |
0.0000 |
2.1485 |
0.5329 |
|
0.0000 |
0.5329 |
2.1485 |
| H7 |
0.0000 |
-2.1485 |
0.5329 |
|
0.0000 |
0.5329 |
-2.1485 |
| H8 |
-0.8892 |
1.2862 |
1.8043 |
|
-0.8892 |
1.8043 |
1.2862 |
| H9 |
0.8892 |
1.2862 |
1.8043 |
|
0.8892 |
1.8043 |
1.2862 |
| H10 |
0.8892 |
-1.2862 |
1.8043 |
|
0.8892 |
1.8043 |
-1.2862 |
| H11 |
-0.8892 |
-1.2862 |
1.8043 |
|
-0.8892 |
1.8043 |
-1.2862 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.8040 |
1.8040 |
1.5153 |
1.5153 |
2.1571 |
2.1571 |
2.1421 |
2.1421 |
2.1421 |
2.1421 |
| Cl2 |
1.8040 |
| 2.9232 |
2.7036 |
2.7036 |
2.8836 |
2.8836 |
3.6795 |
2.8879 |
2.8879 |
3.6795 |
| Cl3 |
1.8040 |
2.9232 |
| 2.7036 |
2.7036 |
2.8836 |
2.8836 |
2.8879 |
3.6795 |
3.6795 |
2.8879 |
| C4 |
1.5153 |
2.7036 |
2.7036 |
| 2.5333 |
1.0890 |
3.4744 |
1.0914 |
1.0914 |
2.7763 |
2.7763 |
| C5 |
1.5153 |
2.7036 |
2.7036 |
2.5333 |
| 3.4744 |
1.0890 |
2.7763 |
2.7763 |
1.0914 |
1.0914 |
| H6 |
2.1571 |
2.8836 |
2.8836 |
1.0890 |
3.4744 |
| 4.2970 |
1.7750 |
1.7750 |
3.7689 |
3.7689 |
| H7 |
2.1571 |
2.8836 |
2.8836 |
3.4744 |
1.0890 |
4.2970 |
| 3.7689 |
3.7689 |
1.7750 |
1.7750 |
| H8 |
2.1421 |
3.6795 |
2.8879 |
1.0914 |
2.7763 |
1.7750 |
3.7689 |
| 1.7785 |
3.1274 |
2.5724 |
| H9 |
2.1421 |
2.8879 |
3.6795 |
1.0914 |
2.7763 |
1.7750 |
3.7689 |
1.7785 |
| 2.5724 |
3.1274 |
| H10 |
2.1421 |
2.8879 |
3.6795 |
2.7763 |
1.0914 |
3.7689 |
1.7750 |
3.1274 |
2.5724 |
| 1.7785 |
| H11 |
2.1421 |
3.6795 |
2.8879 |
2.7763 |
1.0914 |
3.7689 |
1.7750 |
2.5724 |
3.1274 |
1.7785 |
|
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 |
108.226 |
|
Cl2 |
C1 |
C4 |
108.767 |
|
Cl2 |
C1 |
C5 |
108.767 |
|
Cl3 |
C1 |
C4 |
108.767 |
|
Cl3 |
C1 |
C5 |
108.767 |
|
C4 |
C1 |
C5 |
113.427 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.786 |
|
C1 |
C4 |
H8 |
109.452 |
|
C1 |
C4 |
H9 |
109.452 |
|
C1 |
C5 |
H7 |
110.786 |
|
C1 |
C5 |
H10 |
109.452 |
|
C1 |
C5 |
H11 |
109.452 |
|
H6 |
C4 |
H8 |
108.997 |
|
H6 |
C4 |
H9 |
108.997 |
|
H7 |
C5 |
H10 |
108.997 |
|
H7 |
C5 |
H11 |
108.997 |
|
H8 |
C4 |
H9 |
109.132 |
|
H10 |
C5 |
H11 |
109.132 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.