|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)
1A' CS
1910171554
InChI=1S/C2H4ClF/c3-1-2-4/h1-2H2 INChIKey=VEZJSKSPVQQGIS-UHFFFAOYSA-N
mPW1PW91/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6420 |
0.0000 |
|
0.0255 |
0.6415 |
0.0000 |
| C2 |
1.0294 |
-0.4703 |
0.0000 |
|
1.0099 |
-0.5108 |
0.0000 |
| Cl3 |
-1.6976 |
-0.1569 |
0.0000 |
|
-1.7024 |
-0.0894 |
0.0000 |
| F4 |
2.3048 |
0.1459 |
0.0000 |
|
2.3088 |
0.0543 |
0.0000 |
| H5 |
0.0561 |
1.2529 |
0.8975 |
|
0.1058 |
1.2497 |
0.8975 |
| H6 |
0.0561 |
1.2529 |
-0.8975 |
|
0.1058 |
1.2497 |
-0.8975 |
| H7 |
0.9132 |
-1.0911 |
0.8915 |
|
0.8692 |
-1.1265 |
0.8915 |
| H8 |
0.9132 |
-1.0911 |
-0.8915 |
|
0.8692 |
-1.1265 |
-0.8915 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5156 |
1.8762 |
2.3576 |
1.0871 |
1.0871 |
2.1523 |
2.1523 |
| C2 |
1.5156 |
| 2.7449 |
1.4166 |
2.1731 |
2.1731 |
1.0925 |
1.0925 |
| Cl3 |
1.8762 |
2.7449 |
| 4.0138 |
2.4225 |
2.4225 |
2.9126 |
2.9126 |
| F4 |
2.3576 |
1.4166 |
4.0138 |
| 2.6623 |
2.6623 |
2.0643 |
2.0643 |
| H5 |
1.0871 |
2.1731 |
2.4225 |
2.6623 |
| 1.7949 |
2.4958 |
3.0707 |
| H6 |
1.0871 |
2.1731 |
2.4225 |
2.6623 |
1.7949 |
| 3.0707 |
2.4958 |
| H7 |
2.1523 |
1.0925 |
2.9126 |
2.0643 |
2.4958 |
3.0707 |
| 1.7829 |
| H8 |
2.1523 |
1.0925 |
2.9126 |
2.0643 |
3.0707 |
2.4958 |
1.7829 |
|
Maximum atom distance is 4.0138Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
106.993 |
|
C2 |
C1 |
Cl3 |
107.577 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.172 |
|
C1 |
C2 |
H8 |
110.172 |
|
C2 |
C1 |
H5 |
112.172 |
|
C2 |
C1 |
H6 |
112.172 |
|
Cl3 |
C1 |
H5 |
106.619 |
|
Cl3 |
C1 |
H6 |
106.619 |
|
F4 |
C2 |
H7 |
110.054 |
|
F4 |
C2 |
H8 |
110.054 |
|
H5 |
C1 |
H6 |
111.290 |
|
H7 |
C2 |
H8 |
109.372 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.