|
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 CHCl2CHF2 (1,1-dichloro-2,2-difluoroethane)
1A' CS
1910171554
InChI=1S/C2H2Cl2F2/c3-1(4)2(5)6/h1-2H INChIKey=VLIDBBNDBSNADN-UHFFFAOYSA-N
B3PW91/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4016 |
-0.2227 |
0.0000 |
|
0.0129 |
0.4014 |
-0.2227 |
| C2 |
-0.3720 |
1.0972 |
0.0000 |
|
-0.0119 |
-0.3718 |
1.0972 |
| H3 |
1.4751 |
-0.0333 |
0.0000 |
|
0.0473 |
1.4743 |
-0.0333 |
| H4 |
-1.4455 |
0.9078 |
0.0000 |
|
-0.0464 |
-1.4448 |
0.9078 |
| Cl5 |
-0.0040 |
-1.1402 |
1.4784 |
|
1.4775 |
-0.0514 |
-1.1402 |
| Cl6 |
-0.0040 |
-1.1402 |
-1.4784 |
|
-1.4777 |
0.0435 |
-1.1402 |
| F7 |
-0.0040 |
1.8136 |
1.1263 |
|
1.1256 |
-0.0401 |
1.8136 |
| F8 |
-0.0040 |
1.8136 |
-1.1263 |
|
-1.1258 |
0.0322 |
1.8136 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
F7 |
F8 |
| C1 |
|
1.5298 |
1.0901 |
2.1656 |
1.7866 |
1.7866 |
2.3621 |
2.3621 |
| C2 |
1.5298 |
| 2.1656 |
1.0901 |
2.7068 |
2.7068 |
1.3847 |
1.3847 |
| H3 |
1.0901 |
2.1656 |
| 3.0685 |
2.3661 |
2.3661 |
2.6205 |
2.6205 |
| H4 |
2.1656 |
1.0901 |
3.0685 |
| 2.9083 |
2.9083 |
2.0413 |
2.0413 |
| Cl5 |
1.7866 |
2.7068 |
2.3661 |
2.9083 |
| 2.9568 |
2.9747 |
3.9382 |
| Cl6 |
1.7866 |
2.7068 |
2.3661 |
2.9083 |
2.9568 |
| 3.9382 |
2.9747 |
| F7 |
2.3621 |
1.3847 |
2.6205 |
2.0413 |
2.9747 |
3.9382 |
| 2.2526 |
| F8 |
2.3621 |
1.3847 |
2.6205 |
2.0413 |
3.9382 |
2.9747 |
2.2526 |
|
Maximum atom distance is 3.9382Å
between atoms Cl5 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F7 |
108.178 |
|
C1 |
C2 |
F8 |
108.178 |
|
C2 |
C1 |
Cl5 |
109.164 |
|
C2 |
C1 |
Cl6 |
109.164 |
|
Cl5 |
C1 |
Cl6 |
111.683 |
|
F7 |
C2 |
F8 |
108.861 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
110.372 |
|
C2 |
C1 |
H3 |
110.372 |
|
H3 |
C1 |
Cl5 |
108.225 |
|
H3 |
C1 |
Cl6 |
108.225 |
|
H4 |
C2 |
F7 |
110.588 |
|
H4 |
C2 |
F8 |
110.588 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.