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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
MP2=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6042 |
0.0000 |
|
-0.0197 |
0.6039 |
0.0000 |
| C2 |
0.9829 |
-0.5453 |
0.0000 |
|
1.0001 |
-0.5130 |
0.0000 |
| Cl3 |
-1.6635 |
-0.0289 |
0.0000 |
|
-1.6617 |
-0.0831 |
0.0000 |
| F4 |
2.2649 |
0.0030 |
0.0000 |
|
2.2636 |
0.0769 |
0.0000 |
| H5 |
0.1350 |
1.2200 |
0.8888 |
|
0.0951 |
1.2237 |
0.8888 |
| H6 |
0.1350 |
1.2200 |
-0.8888 |
|
0.0951 |
1.2237 |
-0.8888 |
| H7 |
0.8646 |
-1.1649 |
0.8921 |
|
0.9021 |
-1.1361 |
0.8921 |
| H8 |
0.8646 |
-1.1649 |
-0.8921 |
|
0.9021 |
-1.1361 |
-0.8921 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5124 |
1.7799 |
2.3433 |
1.0896 |
1.0896 |
2.1618 |
2.1618 |
| C2 |
1.5124 |
| 2.6963 |
1.3944 |
2.1506 |
2.1506 |
1.0926 |
1.0926 |
| Cl3 |
1.7799 |
2.6963 |
| 3.9285 |
2.3631 |
2.3631 |
2.9117 |
2.9117 |
| F4 |
2.3433 |
1.3944 |
3.9285 |
| 2.6091 |
2.6091 |
2.0299 |
2.0299 |
| H5 |
1.0896 |
2.1506 |
2.3631 |
2.6091 |
| 1.7776 |
2.4940 |
3.0646 |
| H6 |
1.0896 |
2.1506 |
2.3631 |
2.6091 |
1.7776 |
| 3.0646 |
2.4940 |
| H7 |
2.1618 |
1.0926 |
2.9117 |
2.0299 |
2.4940 |
3.0646 |
| 1.7842 |
| H8 |
2.1618 |
1.0926 |
2.9117 |
2.0299 |
3.0646 |
2.4940 |
1.7842 |
|
Maximum atom distance is 3.9285Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.374 |
|
C2 |
C1 |
Cl3 |
109.695 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.143 |
|
C1 |
C2 |
H8 |
111.143 |
|
C2 |
C1 |
H5 |
110.427 |
|
C2 |
C1 |
H6 |
110.427 |
|
Cl3 |
C1 |
H5 |
108.466 |
|
Cl3 |
C1 |
H6 |
108.466 |
|
F4 |
C2 |
H7 |
108.816 |
|
F4 |
C2 |
H8 |
108.816 |
|
H5 |
C1 |
H6 |
109.311 |
|
H7 |
C2 |
H8 |
109.472 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.