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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
BLYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4066 |
-0.2233 |
0.0000 |
|
0.0131 |
0.4064 |
-0.2233 |
| C2 |
-0.3652 |
1.1093 |
0.0000 |
|
-0.0117 |
-0.3650 |
1.1093 |
| H3 |
1.4885 |
-0.0676 |
0.0000 |
|
0.0478 |
1.4878 |
-0.0676 |
| H4 |
-1.4472 |
0.9536 |
0.0000 |
|
-0.0465 |
-1.4464 |
0.9536 |
| Cl5 |
-0.0056 |
-1.1572 |
1.4948 |
|
1.4939 |
-0.0536 |
-1.1572 |
| Cl6 |
-0.0056 |
-1.1572 |
-1.4948 |
|
-1.4942 |
0.0425 |
-1.1572 |
| F7 |
-0.0056 |
1.8413 |
1.1094 |
|
1.1086 |
-0.0412 |
1.8413 |
| F8 |
-0.0056 |
1.8413 |
-1.1094 |
|
-1.1090 |
0.0301 |
1.8413 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
F7 |
F8 |
| C1 |
|
1.5400 |
1.0931 |
2.1958 |
1.8101 |
1.8101 |
2.3797 |
2.3797 |
| C2 |
1.5400 |
| 2.1958 |
1.0931 |
2.7388 |
2.7388 |
1.3769 |
1.3769 |
| H3 |
1.0931 |
2.1958 |
| 3.1083 |
2.3778 |
2.3778 |
2.6659 |
2.6659 |
| H4 |
2.1958 |
1.0931 |
3.1083 |
| 2.9611 |
2.9611 |
2.0241 |
2.0241 |
| Cl5 |
1.8101 |
2.7388 |
2.3778 |
2.9611 |
| 2.9896 |
3.0232 |
3.9715 |
| Cl6 |
1.8101 |
2.7388 |
2.3778 |
2.9611 |
2.9896 |
| 3.9715 |
3.0232 |
| F7 |
2.3797 |
1.3769 |
2.6659 |
2.0241 |
3.0232 |
3.9715 |
| 2.2187 |
| F8 |
2.3797 |
1.3769 |
2.6659 |
2.0241 |
3.9715 |
3.0232 |
2.2187 |
|
Maximum atom distance is 3.9715Å
between atoms Cl5 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F7 |
109.215 |
|
C1 |
C2 |
F8 |
109.215 |
|
C2 |
C1 |
Cl5 |
109.411 |
|
C2 |
C1 |
Cl6 |
109.411 |
|
Cl5 |
C1 |
Cl6 |
111.342 |
|
F7 |
C2 |
F8 |
107.355 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.890 |
|
C2 |
C1 |
H3 |
111.890 |
|
H3 |
C1 |
Cl5 |
107.389 |
|
H3 |
C1 |
Cl6 |
107.389 |
|
H4 |
C2 |
F7 |
109.528 |
|
H4 |
C2 |
F8 |
109.528 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.