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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
B3PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6110 |
0.0000 |
|
-0.0155 |
0.6108 |
0.0000 |
| C2 |
0.9971 |
-0.5296 |
0.0000 |
|
1.0102 |
-0.5043 |
0.0000 |
| Cl3 |
-1.6712 |
-0.0446 |
0.0000 |
|
-1.6695 |
-0.0869 |
0.0000 |
| F4 |
2.2723 |
0.0125 |
0.0000 |
|
2.2712 |
0.0700 |
0.0000 |
| H5 |
0.1134 |
1.2362 |
0.8958 |
|
0.0821 |
1.2386 |
0.8958 |
| H6 |
0.1134 |
1.2362 |
-0.8958 |
|
0.0821 |
1.2386 |
-0.8958 |
| H7 |
0.8751 |
-1.1573 |
0.8976 |
|
0.9041 |
-1.1348 |
0.8976 |
| H8 |
0.8751 |
-1.1573 |
-0.8976 |
|
0.9041 |
-1.1348 |
-0.8976 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5150 |
1.7952 |
2.3498 |
1.0983 |
1.0983 |
2.1675 |
2.1675 |
| C2 |
1.5150 |
| 2.7120 |
1.3856 |
2.1683 |
2.1683 |
1.1021 |
1.1021 |
| Cl3 |
1.7952 |
2.7120 |
| 3.9439 |
2.3723 |
2.3723 |
2.9202 |
2.9202 |
| F4 |
2.3498 |
1.3856 |
3.9439 |
| 2.6382 |
2.6382 |
2.0313 |
2.0313 |
| H5 |
1.0983 |
2.1683 |
2.3723 |
2.6382 |
| 1.7916 |
2.5117 |
3.0863 |
| H6 |
1.0983 |
2.1683 |
2.3723 |
2.6382 |
1.7916 |
| 3.0863 |
2.5117 |
| H7 |
2.1675 |
1.1021 |
2.9202 |
2.0313 |
2.5117 |
3.0863 |
| 1.7953 |
| H8 |
2.1675 |
1.1021 |
2.9202 |
2.0313 |
3.0863 |
2.5117 |
1.7953 |
|
Maximum atom distance is 3.9439Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.125 |
|
C2 |
C1 |
Cl3 |
109.740 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.849 |
|
C1 |
C2 |
H8 |
110.849 |
|
C2 |
C1 |
H5 |
111.137 |
|
C2 |
C1 |
H6 |
111.137 |
|
Cl3 |
C1 |
H5 |
107.701 |
|
Cl3 |
C1 |
H6 |
107.701 |
|
F4 |
C2 |
H7 |
108.948 |
|
F4 |
C2 |
H8 |
108.948 |
|
H5 |
C1 |
H6 |
109.302 |
|
H7 |
C2 |
H8 |
109.077 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.