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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
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6032 |
0.0000 |
|
0.0019 |
-0.6032 |
0.0000 |
| C2 |
0.9884 |
-0.5410 |
0.0000 |
|
-0.9901 |
0.5379 |
0.0000 |
| Cl3 |
-1.6622 |
-0.0332 |
0.0000 |
|
1.6621 |
0.0383 |
0.0000 |
| F4 |
2.2576 |
0.0082 |
0.0000 |
|
-2.2576 |
-0.0151 |
0.0000 |
| H5 |
0.1287 |
1.2178 |
0.8848 |
|
-0.1249 |
-1.2182 |
0.8848 |
| H6 |
0.1287 |
1.2178 |
-0.8848 |
|
-0.1249 |
-1.2182 |
-0.8848 |
| H7 |
0.8755 |
-1.1589 |
0.8881 |
|
-0.8791 |
1.1562 |
0.8881 |
| H8 |
0.8755 |
-1.1589 |
-0.8881 |
|
-0.8791 |
1.1562 |
-0.8881 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5120 |
1.7799 |
2.3347 |
1.0850 |
1.0850 |
2.1588 |
2.1588 |
| C2 |
1.5120 |
| 2.6989 |
1.3829 |
2.1483 |
2.1483 |
1.0878 |
1.0878 |
| Cl3 |
1.7799 |
2.6989 |
| 3.9201 |
2.3570 |
2.3570 |
2.9148 |
2.9148 |
| F4 |
2.3347 |
1.3829 |
3.9201 |
| 2.6036 |
2.6036 |
2.0152 |
2.0152 |
| H5 |
1.0850 |
2.1483 |
2.3570 |
2.6036 |
| 1.7695 |
2.4913 |
3.0577 |
| H6 |
1.0850 |
2.1483 |
2.3570 |
2.6036 |
1.7695 |
| 3.0577 |
2.4913 |
| H7 |
2.1588 |
1.0878 |
2.9148 |
2.0152 |
2.4913 |
3.0577 |
| 1.7761 |
| H8 |
2.1588 |
1.0878 |
2.9148 |
2.0152 |
3.0577 |
2.4913 |
1.7761 |
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Maximum atom distance is 3.9201Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.429 |
|
C2 |
C1 |
Cl3 |
109.874 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.224 |
|
C1 |
C2 |
H8 |
111.224 |
|
C2 |
C1 |
H5 |
110.558 |
|
C2 |
C1 |
H6 |
110.558 |
|
Cl3 |
C1 |
H5 |
108.259 |
|
Cl3 |
C1 |
H6 |
108.259 |
|
F4 |
C2 |
H7 |
108.716 |
|
F4 |
C2 |
H8 |
108.716 |
|
H5 |
C1 |
H6 |
109.270 |
|
H7 |
C2 |
H8 |
109.448 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.