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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
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6359 |
0.0000 |
|
0.0191 |
0.6356 |
0.0000 |
| C2 |
1.0308 |
-0.4966 |
0.0000 |
|
1.0154 |
-0.5274 |
0.0000 |
| Cl3 |
-1.7284 |
-0.1380 |
0.0000 |
|
-1.7317 |
-0.0859 |
0.0000 |
| F4 |
2.3485 |
0.1375 |
0.0000 |
|
2.3516 |
0.0668 |
0.0000 |
| H5 |
0.0615 |
1.2495 |
0.8993 |
|
0.0991 |
1.2470 |
0.8993 |
| H6 |
0.0615 |
1.2495 |
-0.8993 |
|
0.0991 |
1.2470 |
-0.8993 |
| H7 |
0.9687 |
-1.1133 |
0.9013 |
|
0.9347 |
-1.1419 |
0.9013 |
| H8 |
0.9687 |
-1.1133 |
-0.9013 |
|
0.9347 |
-1.1419 |
-0.9013 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5314 |
1.8937 |
2.4008 |
1.0904 |
1.0904 |
2.1932 |
2.1932 |
| C2 |
1.5314 |
| 2.7824 |
1.4624 |
2.1902 |
2.1902 |
1.0938 |
1.0938 |
| Cl3 |
1.8937 |
2.7824 |
| 4.0862 |
2.4367 |
2.4367 |
3.0063 |
3.0063 |
| F4 |
2.4008 |
1.4624 |
4.0862 |
| 2.6973 |
2.6973 |
2.0690 |
2.0690 |
| H5 |
1.0904 |
2.1902 |
2.4367 |
2.6973 |
| 1.7986 |
2.5309 |
3.1060 |
| H6 |
1.0904 |
2.1902 |
2.4367 |
2.6973 |
1.7986 |
| 3.1060 |
2.5309 |
| H7 |
2.1932 |
1.0938 |
3.0063 |
2.0690 |
2.5309 |
3.1060 |
| 1.8025 |
| H8 |
2.1932 |
1.0938 |
3.0063 |
2.0690 |
3.1060 |
2.5309 |
1.8025 |
|
Maximum atom distance is 4.0862Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
106.608 |
|
C2 |
C1 |
Cl3 |
108.187 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.253 |
|
C1 |
C2 |
H8 |
112.253 |
|
C2 |
C1 |
H5 |
112.219 |
|
C2 |
C1 |
H6 |
112.219 |
|
Cl3 |
C1 |
H5 |
106.347 |
|
Cl3 |
C1 |
H6 |
106.347 |
|
F4 |
C2 |
H7 |
107.197 |
|
F4 |
C2 |
H8 |
107.197 |
|
H5 |
C1 |
H6 |
111.124 |
|
H7 |
C2 |
H8 |
110.971 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.