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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
TPSSh/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6274 |
0.0000 |
|
-0.0268 |
-0.6269 |
0.0000 |
| C2 |
0.9883 |
-0.5249 |
0.0000 |
|
-0.9649 |
0.5667 |
0.0000 |
| Cl3 |
-1.6752 |
-0.0608 |
0.0000 |
|
1.6763 |
-0.0108 |
0.0000 |
| F4 |
2.2866 |
0.0243 |
0.0000 |
|
-2.2856 |
0.0735 |
0.0000 |
| H5 |
0.0978 |
1.2431 |
0.8993 |
|
-0.1508 |
-1.2378 |
0.8993 |
| H6 |
0.0978 |
1.2431 |
-0.8993 |
|
-0.1508 |
-1.2378 |
-0.8993 |
| H7 |
0.8867 |
-1.1432 |
0.9008 |
|
-0.8370 |
1.1801 |
0.9008 |
| H8 |
0.8867 |
-1.1432 |
-0.9008 |
|
-0.8370 |
1.1801 |
-0.9008 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5181 |
1.8111 |
2.3649 |
1.0943 |
1.0943 |
2.1755 |
2.1755 |
| C2 |
1.5181 |
| 2.7036 |
1.4097 |
2.1743 |
2.1743 |
1.0973 |
1.0973 |
| Cl3 |
1.8111 |
2.7036 |
| 3.9627 |
2.3775 |
2.3775 |
2.9234 |
2.9234 |
| F4 |
2.3649 |
1.4097 |
3.9627 |
| 2.6618 |
2.6618 |
2.0333 |
2.0333 |
| H5 |
1.0943 |
2.1743 |
2.3775 |
2.6618 |
| 1.7987 |
2.5133 |
3.0915 |
| H6 |
1.0943 |
2.1743 |
2.3775 |
2.6618 |
1.7987 |
| 3.0915 |
2.5133 |
| H7 |
2.1755 |
1.0973 |
2.9234 |
2.0333 |
2.5133 |
3.0915 |
| 1.8015 |
| H8 |
2.1755 |
1.0973 |
2.9234 |
2.0333 |
3.0915 |
2.5133 |
1.8015 |
|
Maximum atom distance is 3.9627Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.689 |
|
C2 |
C1 |
Cl3 |
108.282 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.560 |
|
C1 |
C2 |
H8 |
111.560 |
|
C2 |
C1 |
H5 |
111.648 |
|
C2 |
C1 |
H6 |
111.648 |
|
Cl3 |
C1 |
H5 |
107.246 |
|
Cl3 |
C1 |
H6 |
107.246 |
|
F4 |
C2 |
H7 |
107.745 |
|
F4 |
C2 |
H8 |
107.745 |
|
H5 |
C1 |
H6 |
110.545 |
|
H7 |
C2 |
H8 |
110.352 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.