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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
mPW1PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6076 |
0.0000 |
|
-0.0241 |
-0.6072 |
0.0000 |
| C2 |
0.9960 |
-0.5331 |
0.0000 |
|
-0.9741 |
0.5722 |
0.0000 |
| Cl3 |
-1.6663 |
-0.0412 |
0.0000 |
|
1.6667 |
-0.0250 |
0.0000 |
| F4 |
2.2633 |
0.0124 |
0.0000 |
|
-2.2620 |
0.0774 |
0.0000 |
| H5 |
0.1186 |
1.2267 |
0.8887 |
|
-0.1672 |
-1.2210 |
0.8887 |
| H6 |
0.1186 |
1.2267 |
-0.8887 |
|
-0.1672 |
-1.2210 |
-0.8887 |
| H7 |
0.8724 |
-1.1558 |
0.8906 |
|
-0.8258 |
1.1895 |
0.8906 |
| H8 |
0.8724 |
-1.1558 |
-0.8906 |
|
-0.8258 |
1.1895 |
-0.8906 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5144 |
1.7882 |
2.3403 |
1.0895 |
1.0895 |
2.1596 |
2.1596 |
| C2 |
1.5144 |
| 2.7074 |
1.3797 |
2.1579 |
2.1579 |
1.0937 |
1.0937 |
| Cl3 |
1.7882 |
2.7074 |
| 3.9300 |
2.3630 |
2.3630 |
2.9122 |
2.9122 |
| F4 |
2.3403 |
1.3797 |
3.9300 |
| 2.6199 |
2.6199 |
2.0230 |
2.0230 |
| H5 |
1.0895 |
2.1579 |
2.3630 |
2.6199 |
| 1.7774 |
2.4988 |
3.0676 |
| H6 |
1.0895 |
2.1579 |
2.3630 |
2.6199 |
1.7774 |
| 3.0676 |
2.4988 |
| H7 |
2.1596 |
1.0937 |
2.9122 |
2.0230 |
2.4988 |
3.0676 |
| 1.7812 |
| H8 |
2.1596 |
1.0937 |
2.9122 |
2.0230 |
3.0676 |
2.4988 |
1.7812 |
|
Maximum atom distance is 3.9300Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.836 |
|
C2 |
C1 |
Cl3 |
109.850 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.764 |
|
C1 |
C2 |
H8 |
110.764 |
|
C2 |
C1 |
H5 |
110.878 |
|
C2 |
C1 |
H6 |
110.878 |
|
Cl3 |
C1 |
H5 |
107.916 |
|
Cl3 |
C1 |
H6 |
107.916 |
|
F4 |
C2 |
H7 |
109.202 |
|
F4 |
C2 |
H8 |
109.202 |
|
H5 |
C1 |
H6 |
109.308 |
|
H7 |
C2 |
H8 |
109.039 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.