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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
HSEh1PBE/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6143 |
0.0000 |
|
-0.0189 |
0.6140 |
0.0000 |
| C2 |
0.9840 |
-0.5349 |
0.0000 |
|
1.0000 |
-0.5044 |
0.0000 |
| Cl3 |
-1.6652 |
-0.0365 |
0.0000 |
|
-1.6633 |
-0.0877 |
0.0000 |
| F4 |
2.2691 |
-0.0013 |
0.0000 |
|
2.2681 |
0.0685 |
0.0000 |
| H5 |
0.1202 |
1.2325 |
0.8909 |
|
0.0822 |
1.2356 |
0.8909 |
| H6 |
0.1202 |
1.2325 |
-0.8909 |
|
0.0822 |
1.2356 |
-0.8909 |
| H7 |
0.8711 |
-1.1547 |
0.8943 |
|
0.9062 |
-1.1274 |
0.8943 |
| H8 |
0.8711 |
-1.1547 |
-0.8943 |
|
0.9062 |
-1.1274 |
-0.8943 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5129 |
1.7879 |
2.3511 |
1.0910 |
1.0910 |
2.1652 |
2.1652 |
| C2 |
1.5129 |
| 2.6957 |
1.3915 |
2.1595 |
2.1595 |
1.0939 |
1.0939 |
| Cl3 |
1.7879 |
2.6957 |
| 3.9345 |
2.3647 |
2.3647 |
2.9126 |
2.9126 |
| F4 |
2.3511 |
1.3915 |
3.9345 |
| 2.6332 |
2.6332 |
2.0210 |
2.0210 |
| H5 |
1.0910 |
2.1595 |
2.3647 |
2.6332 |
| 1.7818 |
2.5026 |
3.0740 |
| H6 |
1.0910 |
2.1595 |
2.3647 |
2.6332 |
1.7818 |
| 3.0740 |
2.5026 |
| H7 |
2.1652 |
1.0939 |
2.9126 |
2.0210 |
2.5026 |
3.0740 |
| 1.7885 |
| H8 |
2.1652 |
1.0939 |
2.9126 |
2.0210 |
3.0740 |
2.5026 |
1.7885 |
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Maximum atom distance is 3.9345Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.022 |
|
C2 |
C1 |
Cl3 |
109.223 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.305 |
|
C1 |
C2 |
H8 |
111.305 |
|
C2 |
C1 |
H5 |
111.023 |
|
C2 |
C1 |
H6 |
111.023 |
|
Cl3 |
C1 |
H5 |
107.990 |
|
Cl3 |
C1 |
H6 |
107.990 |
|
F4 |
C2 |
H7 |
108.215 |
|
F4 |
C2 |
H8 |
108.215 |
|
H5 |
C1 |
H6 |
109.493 |
|
H7 |
C2 |
H8 |
109.665 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.