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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
wB97X-D/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6098 |
0.0000 |
|
-0.0143 |
0.6096 |
0.0000 |
| C2 |
0.9976 |
-0.5306 |
0.0000 |
|
1.0098 |
-0.5071 |
0.0000 |
| Cl3 |
-1.6704 |
-0.0468 |
0.0000 |
|
-1.6689 |
-0.0860 |
0.0000 |
| F4 |
2.2687 |
0.0188 |
0.0000 |
|
2.2676 |
0.0720 |
0.0000 |
| H5 |
0.1121 |
1.2253 |
0.8903 |
|
0.0834 |
1.2276 |
0.8903 |
| H6 |
0.1121 |
1.2253 |
-0.8903 |
|
0.0834 |
1.2276 |
-0.8903 |
| H7 |
0.8849 |
-1.1493 |
0.8932 |
|
0.9116 |
-1.1283 |
0.8932 |
| H8 |
0.8849 |
-1.1493 |
-0.8932 |
|
0.9116 |
-1.1283 |
-0.8932 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5151 |
1.7949 |
2.3444 |
1.0882 |
1.0882 |
2.1622 |
2.1622 |
| C2 |
1.5151 |
| 2.7115 |
1.3847 |
2.1587 |
2.1587 |
1.0924 |
1.0924 |
| Cl3 |
1.7949 |
2.7115 |
| 3.9396 |
2.3640 |
2.3640 |
2.9228 |
2.9228 |
| F4 |
2.3444 |
1.3847 |
3.9396 |
| 2.6266 |
2.6266 |
2.0192 |
2.0192 |
| H5 |
1.0882 |
2.1587 |
2.3640 |
2.6266 |
| 1.7806 |
2.4972 |
3.0687 |
| H6 |
1.0882 |
2.1587 |
2.3640 |
2.6266 |
1.7806 |
| 3.0687 |
2.4972 |
| H7 |
2.1622 |
1.0924 |
2.9228 |
2.0192 |
2.4972 |
3.0687 |
| 1.7863 |
| H8 |
2.1622 |
1.0924 |
2.9228 |
2.0192 |
3.0687 |
2.4972 |
1.7863 |
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Maximum atom distance is 3.9396Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.805 |
|
C2 |
C1 |
Cl3 |
109.721 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.002 |
|
C1 |
C2 |
H8 |
111.002 |
|
C2 |
C1 |
H5 |
110.972 |
|
C2 |
C1 |
H6 |
110.972 |
|
Cl3 |
C1 |
H5 |
107.628 |
|
Cl3 |
C1 |
H6 |
107.628 |
|
F4 |
C2 |
H7 |
108.628 |
|
F4 |
C2 |
H8 |
108.628 |
|
H5 |
C1 |
H6 |
109.802 |
|
H7 |
C2 |
H8 |
109.696 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.