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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 CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)
1A' CS
1910171554
InChI=1S/C2H4ClF/c3-1-2-4/h1-2H2 INChIKey=VEZJSKSPVQQGIS-UHFFFAOYSA-N
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6151 |
0.0000 |
|
-0.0124 |
0.6149 |
0.0000 |
| C2 |
1.0057 |
-0.5256 |
0.0000 |
|
1.0162 |
-0.5052 |
0.0000 |
| Cl3 |
-1.6737 |
-0.0532 |
0.0000 |
|
-1.6722 |
-0.0870 |
0.0000 |
| F4 |
2.2707 |
0.0222 |
0.0000 |
|
2.2698 |
0.0681 |
0.0000 |
| H5 |
0.1074 |
1.2343 |
0.8909 |
|
0.0825 |
1.2362 |
0.8909 |
| H6 |
0.1074 |
1.2343 |
-0.8909 |
|
0.0825 |
1.2362 |
-0.8909 |
| H7 |
0.8833 |
-1.1502 |
0.8916 |
|
0.9064 |
-1.1321 |
0.8916 |
| H8 |
0.8833 |
-1.1502 |
-0.8916 |
|
0.9064 |
-1.1321 |
-0.8916 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5207 |
1.8021 |
2.3468 |
1.0902 |
1.0902 |
2.1659 |
2.1659 |
| C2 |
1.5207 |
| 2.7207 |
1.3785 |
2.1675 |
2.1675 |
1.0955 |
1.0955 |
| Cl3 |
1.8021 |
2.7207 |
| 3.9451 |
2.3714 |
2.3714 |
2.9217 |
2.9217 |
| F4 |
2.3468 |
1.3785 |
3.9451 |
| 2.6349 |
2.6349 |
2.0234 |
2.0234 |
| H5 |
1.0902 |
2.1675 |
2.3714 |
2.6349 |
| 1.7817 |
2.5076 |
3.0765 |
| H6 |
1.0902 |
2.1675 |
2.3714 |
2.6349 |
1.7817 |
| 3.0765 |
2.5076 |
| H7 |
2.1659 |
1.0955 |
2.9217 |
2.0234 |
2.5076 |
3.0765 |
| 1.7832 |
| H8 |
2.1659 |
1.0955 |
2.9217 |
2.0234 |
3.0765 |
2.5076 |
1.7832 |
|
Maximum atom distance is 3.9451Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.052 |
|
C2 |
C1 |
Cl3 |
110.045 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.517 |
|
C1 |
C2 |
H8 |
110.517 |
|
C2 |
C1 |
H5 |
110.876 |
|
C2 |
C1 |
H6 |
110.876 |
|
Cl3 |
C1 |
H5 |
107.713 |
|
Cl3 |
C1 |
H6 |
107.713 |
|
F4 |
C2 |
H7 |
109.397 |
|
F4 |
C2 |
H8 |
109.397 |
|
H5 |
C1 |
H6 |
109.511 |
|
H7 |
C2 |
H8 |
108.941 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.