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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
B1B95/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6204 |
0.0000 |
|
0.0180 |
0.6202 |
0.0000 |
| C2 |
1.0196 |
-0.4894 |
0.0000 |
|
1.0051 |
-0.5187 |
0.0000 |
| Cl3 |
-1.7001 |
-0.1326 |
0.0000 |
|
-1.7032 |
-0.0833 |
0.0000 |
| F4 |
2.3070 |
0.1349 |
0.0000 |
|
2.3099 |
0.0680 |
0.0000 |
| H5 |
0.0693 |
1.2362 |
0.8919 |
|
0.1050 |
1.2337 |
0.8919 |
| H6 |
0.0693 |
1.2362 |
-0.8919 |
|
0.1050 |
1.2337 |
-0.8919 |
| H7 |
0.9412 |
-1.1095 |
0.8922 |
|
0.9087 |
-1.1363 |
0.8922 |
| H8 |
0.9412 |
-1.1095 |
-0.8922 |
|
0.9087 |
-1.1363 |
-0.8922 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5071 |
1.8594 |
2.3575 |
1.0861 |
1.0861 |
2.1621 |
2.1621 |
| C2 |
1.5071 |
| 2.7431 |
1.4307 |
2.1626 |
2.1626 |
1.0894 |
1.0894 |
| Cl3 |
1.8594 |
2.7431 |
| 4.0160 |
2.4083 |
2.4083 |
2.9541 |
2.9541 |
| F4 |
2.3575 |
1.4307 |
4.0160 |
| 2.6487 |
2.6487 |
2.0518 |
2.0518 |
| H5 |
1.0861 |
2.1626 |
2.4083 |
2.6487 |
| 1.7839 |
2.5026 |
3.0734 |
| H6 |
1.0861 |
2.1626 |
2.4083 |
2.6487 |
1.7839 |
| 3.0734 |
2.5026 |
| H7 |
2.1621 |
1.0894 |
2.9541 |
2.0518 |
2.5026 |
3.0734 |
| 1.7844 |
| H8 |
2.1621 |
1.0894 |
2.9541 |
2.0518 |
3.0734 |
2.5026 |
1.7844 |
|
Maximum atom distance is 4.0160Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
106.703 |
|
C2 |
C1 |
Cl3 |
108.685 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.744 |
|
C1 |
C2 |
H8 |
111.744 |
|
C2 |
C1 |
H5 |
111.986 |
|
C2 |
C1 |
H6 |
111.986 |
|
Cl3 |
C1 |
H5 |
106.735 |
|
Cl3 |
C1 |
H6 |
106.735 |
|
F4 |
C2 |
H7 |
108.252 |
|
F4 |
C2 |
H8 |
108.252 |
|
H5 |
C1 |
H6 |
110.420 |
|
H7 |
C2 |
H8 |
109.973 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.