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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
CCSD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6059 |
0.0000 |
|
0.0144 |
-0.6058 |
0.0000 |
| C2 |
0.9904 |
-0.5430 |
0.0000 |
|
-1.0030 |
0.5193 |
0.0000 |
| Cl3 |
-1.6695 |
-0.0349 |
0.0000 |
|
1.6682 |
0.0746 |
0.0000 |
| F4 |
2.2695 |
0.0109 |
0.0000 |
|
-2.2686 |
-0.0648 |
0.0000 |
| H5 |
0.1306 |
1.2240 |
0.8908 |
|
-0.1015 |
-1.2267 |
0.8908 |
| H6 |
0.1306 |
1.2240 |
-0.8908 |
|
-0.1015 |
-1.2267 |
-0.8908 |
| H7 |
0.8759 |
-1.1651 |
0.8942 |
|
-0.9033 |
1.1440 |
0.8942 |
| H8 |
0.8759 |
-1.1651 |
-0.8942 |
|
-0.9033 |
1.1440 |
-0.8942 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5169 |
1.7882 |
2.3462 |
1.0921 |
1.0921 |
2.1687 |
2.1687 |
| C2 |
1.5169 |
| 2.7079 |
1.3939 |
2.1575 |
2.1575 |
1.0953 |
1.0953 |
| Cl3 |
1.7882 |
2.7079 |
| 3.9392 |
2.3704 |
2.3704 |
2.9250 |
2.9250 |
| F4 |
2.3462 |
1.3939 |
3.9392 |
| 2.6154 |
2.6154 |
2.0310 |
2.0310 |
| H5 |
1.0921 |
2.1575 |
2.3704 |
2.6154 |
| 1.7817 |
2.5026 |
3.0740 |
| H6 |
1.0921 |
2.1575 |
2.3704 |
2.6154 |
1.7817 |
| 3.0740 |
2.5026 |
| H7 |
2.1687 |
1.0953 |
2.9250 |
2.0310 |
2.5026 |
3.0740 |
| 1.7884 |
| H8 |
2.1687 |
1.0953 |
2.9250 |
2.0310 |
3.0740 |
2.5026 |
1.7884 |
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Maximum atom distance is 3.9392Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.347 |
|
C2 |
C1 |
Cl3 |
109.761 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.221 |
|
C1 |
C2 |
H8 |
111.221 |
|
C2 |
C1 |
H5 |
110.523 |
|
C2 |
C1 |
H6 |
110.523 |
|
Cl3 |
C1 |
H5 |
108.328 |
|
Cl3 |
C1 |
H6 |
108.328 |
|
F4 |
C2 |
H7 |
108.761 |
|
F4 |
C2 |
H8 |
108.761 |
|
H5 |
C1 |
H6 |
109.319 |
|
H7 |
C2 |
H8 |
109.448 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.