|
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
CCSD/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 |
0.3312 |
|
0.0000 |
0.3312 |
0.0000 |
| Cl2 |
1.4624 |
0.0000 |
-0.7142 |
|
1.4624 |
-0.7142 |
0.0000 |
| Cl3 |
-1.4624 |
0.0000 |
-0.7142 |
|
-1.4624 |
-0.7142 |
0.0000 |
| C4 |
0.0000 |
1.2699 |
1.1693 |
|
0.0000 |
1.1693 |
1.2699 |
| C5 |
0.0000 |
-1.2699 |
1.1693 |
|
0.0000 |
1.1693 |
-1.2699 |
| H6 |
0.0000 |
2.1543 |
0.5283 |
|
0.0000 |
0.5283 |
2.1543 |
| H7 |
0.0000 |
-2.1543 |
0.5283 |
|
0.0000 |
0.5283 |
-2.1543 |
| H8 |
-0.8932 |
1.2878 |
1.8017 |
|
-0.8932 |
1.8017 |
1.2878 |
| H9 |
0.8932 |
1.2878 |
1.8017 |
|
0.8932 |
1.8017 |
1.2878 |
| H10 |
0.8932 |
-1.2878 |
1.8017 |
|
0.8932 |
1.8017 |
-1.2878 |
| H11 |
-0.8932 |
-1.2878 |
1.8017 |
|
-0.8932 |
1.8017 |
-1.2878 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
Cl3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.7976 |
1.7976 |
1.5215 |
1.5215 |
2.1633 |
2.1633 |
2.1491 |
2.1491 |
2.1491 |
2.1491 |
| Cl2 |
1.7976 |
| 2.9248 |
2.7016 |
2.7016 |
2.8850 |
2.8850 |
3.6793 |
2.8831 |
2.8831 |
3.6793 |
| Cl3 |
1.7976 |
2.9248 |
| 2.7016 |
2.7016 |
2.8850 |
2.8850 |
2.8831 |
3.6793 |
3.6793 |
2.8831 |
| C4 |
1.5215 |
2.7016 |
2.7016 |
| 2.5397 |
1.0923 |
3.4836 |
1.0945 |
1.0945 |
2.7820 |
2.7820 |
| C5 |
1.5215 |
2.7016 |
2.7016 |
2.5397 |
| 3.4836 |
1.0923 |
2.7820 |
2.7820 |
1.0945 |
1.0945 |
| H6 |
2.1633 |
2.8850 |
2.8850 |
1.0923 |
3.4836 |
| 4.3085 |
1.7805 |
1.7805 |
3.7772 |
3.7772 |
| H7 |
2.1633 |
2.8850 |
2.8850 |
3.4836 |
1.0923 |
4.3085 |
| 3.7772 |
3.7772 |
1.7805 |
1.7805 |
| H8 |
2.1491 |
3.6793 |
2.8831 |
1.0945 |
2.7820 |
1.7805 |
3.7772 |
| 1.7864 |
3.1345 |
2.5756 |
| H9 |
2.1491 |
2.8831 |
3.6793 |
1.0945 |
2.7820 |
1.7805 |
3.7772 |
1.7864 |
| 2.5756 |
3.1345 |
| H10 |
2.1491 |
2.8831 |
3.6793 |
2.7820 |
1.0945 |
3.7772 |
1.7805 |
3.1345 |
2.5756 |
| 1.7864 |
| H11 |
2.1491 |
3.6793 |
2.8831 |
2.7820 |
1.0945 |
3.7772 |
1.7805 |
2.5756 |
3.1345 |
1.7864 |
|
Maximum atom distance is 4.3085Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
Cl3 |
108.885 |
|
Cl2 |
C1 |
C4 |
108.683 |
|
Cl2 |
C1 |
C5 |
108.683 |
|
Cl3 |
C1 |
C4 |
108.683 |
|
Cl3 |
C1 |
C5 |
108.683 |
|
C4 |
C1 |
C5 |
113.147 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.639 |
|
C1 |
C4 |
H8 |
109.386 |
|
C1 |
C4 |
H9 |
109.386 |
|
C1 |
C5 |
H7 |
110.639 |
|
C1 |
C5 |
H10 |
109.386 |
|
C1 |
C5 |
H11 |
109.386 |
|
H6 |
C4 |
H8 |
109.013 |
|
H6 |
C4 |
H9 |
109.013 |
|
H7 |
C5 |
H10 |
109.013 |
|
H7 |
C5 |
H11 |
109.013 |
|
H8 |
C4 |
H9 |
109.383 |
|
H10 |
C5 |
H11 |
109.383 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.