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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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
QCISD/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4072 |
-0.2239 |
0.0000 |
|
0.0130 |
0.4070 |
-0.2239 |
| C2 |
-0.3723 |
1.1015 |
0.0000 |
|
-0.0119 |
-0.3721 |
1.1015 |
| H3 |
1.4815 |
-0.0350 |
0.0000 |
|
0.0473 |
1.4807 |
-0.0350 |
| H4 |
-1.4466 |
0.9125 |
0.0000 |
|
-0.0462 |
-1.4458 |
0.9125 |
| Cl5 |
-0.0047 |
-1.1469 |
1.4822 |
|
1.4813 |
-0.0520 |
-1.1469 |
| Cl6 |
-0.0047 |
-1.1469 |
-1.4822 |
|
-1.4816 |
0.0426 |
-1.1469 |
| F7 |
-0.0047 |
1.8252 |
1.1326 |
|
1.1319 |
-0.0409 |
1.8252 |
| F8 |
-0.0047 |
1.8252 |
-1.1326 |
|
-1.1322 |
0.0315 |
1.8252 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
F7 |
F8 |
| C1 |
|
1.5376 |
1.0908 |
2.1744 |
1.7941 |
1.7941 |
2.3772 |
2.3772 |
| C2 |
1.5376 |
| 2.1744 |
1.0908 |
2.7180 |
2.7180 |
1.3934 |
1.3934 |
| H3 |
1.0908 |
2.1744 |
| 3.0776 |
2.3754 |
2.3754 |
2.6366 |
2.6366 |
| H4 |
2.1744 |
1.0908 |
3.0776 |
| 2.9185 |
2.9185 |
2.0481 |
2.0481 |
| Cl5 |
1.7941 |
2.7180 |
2.3754 |
2.9185 |
| 2.9645 |
2.9926 |
3.9586 |
| Cl6 |
1.7941 |
2.7180 |
2.3754 |
2.9185 |
2.9645 |
| 3.9586 |
2.9926 |
| F7 |
2.3772 |
1.3934 |
2.6366 |
2.0481 |
2.9926 |
3.9586 |
| 2.2652 |
| F8 |
2.3772 |
1.3934 |
2.6366 |
2.0481 |
3.9586 |
2.9926 |
2.2652 |
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Maximum atom distance is 3.9586Å
between atoms Cl5 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F7 |
108.297 |
|
C1 |
C2 |
F8 |
108.297 |
|
C2 |
C1 |
Cl5 |
109.093 |
|
C2 |
C1 |
Cl6 |
109.093 |
|
Cl5 |
C1 |
Cl6 |
111.417 |
|
F7 |
C2 |
F8 |
108.746 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
110.487 |
|
C2 |
C1 |
H3 |
110.487 |
|
H3 |
C1 |
Cl5 |
108.374 |
|
H3 |
C1 |
Cl6 |
108.374 |
|
H4 |
C2 |
F7 |
110.472 |
|
H4 |
C2 |
F8 |
110.472 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.