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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/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6140 |
0.0000 |
|
-0.0237 |
0.6135 |
0.0000 |
| C2 |
0.9790 |
-0.5403 |
0.0000 |
|
0.9992 |
-0.5021 |
0.0000 |
| Cl3 |
-1.6588 |
-0.0238 |
0.0000 |
|
-1.6566 |
-0.0879 |
0.0000 |
| F4 |
2.2620 |
-0.0197 |
0.0000 |
|
2.2610 |
0.0678 |
0.0000 |
| H5 |
0.1338 |
1.2266 |
0.8903 |
|
0.0862 |
1.2308 |
0.8903 |
| H6 |
0.1338 |
1.2266 |
-0.8903 |
|
0.0862 |
1.2308 |
-0.8903 |
| H7 |
0.8499 |
-1.1568 |
0.8916 |
|
0.8940 |
-1.1231 |
0.8916 |
| H8 |
0.8499 |
-1.1568 |
-0.8916 |
|
0.8940 |
-1.1231 |
-0.8916 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5136 |
1.7772 |
2.3491 |
1.0889 |
1.0889 |
2.1571 |
2.1571 |
| C2 |
1.5136 |
| 2.6879 |
1.3846 |
2.1515 |
2.1515 |
1.0916 |
1.0916 |
| Cl3 |
1.7772 |
2.6879 |
| 3.9208 |
2.3599 |
2.3599 |
2.8935 |
2.8935 |
| F4 |
2.3491 |
1.3846 |
3.9208 |
| 2.6220 |
2.6220 |
2.0204 |
2.0204 |
| H5 |
1.0889 |
2.1515 |
2.3599 |
2.6220 |
| 1.7805 |
2.4887 |
3.0608 |
| H6 |
1.0889 |
2.1515 |
2.3599 |
2.6220 |
1.7805 |
| 3.0608 |
2.4887 |
| H7 |
2.1571 |
1.0916 |
2.8935 |
2.0204 |
2.4887 |
3.0608 |
| 1.7832 |
| H8 |
2.1571 |
1.0916 |
2.8935 |
2.0204 |
3.0608 |
2.4887 |
1.7832 |
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Maximum atom distance is 3.9208Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.212 |
|
C2 |
C1 |
Cl3 |
109.270 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.746 |
|
C1 |
C2 |
H8 |
110.746 |
|
C2 |
C1 |
H5 |
110.462 |
|
C2 |
C1 |
H6 |
110.462 |
|
Cl3 |
C1 |
H5 |
108.455 |
|
Cl3 |
C1 |
H6 |
108.455 |
|
F4 |
C2 |
H7 |
108.780 |
|
F4 |
C2 |
H8 |
108.780 |
|
H5 |
C1 |
H6 |
109.685 |
|
H7 |
C2 |
H8 |
109.522 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.