|
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 C2H2ClF (1-chloro-1-fluoroethylene)
1A' CS
1910171554
1S/C2H2ClF/c1-2(3)4/h1H2 INChIKey=FPBWSPZHCJXUBL-UHFFFAOYSA-N
MP3/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4508 |
0.0000 |
|
0.4461 |
0.0650 |
0.0000 |
| C2 |
-0.9964 |
1.3241 |
0.0000 |
|
1.4539 |
-0.7950 |
0.0000 |
| F3 |
1.2846 |
0.8297 |
0.0000 |
|
0.6358 |
1.3908 |
0.0000 |
| Cl4 |
-0.1637 |
-1.2642 |
0.0000 |
|
-1.2274 |
-0.3443 |
0.0000 |
| H5 |
-0.7764 |
2.3838 |
0.0000 |
|
2.4709 |
-0.4245 |
0.0000 |
| H6 |
-2.0244 |
0.9917 |
0.0000 |
|
1.2732 |
-1.8603 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
Cl4 |
H5 |
H6 |
| C1 |
|
1.3249 |
1.3393 |
1.7228 |
2.0831 |
2.0954 |
| C2 |
1.3249 |
| 2.3339 |
2.7189 |
1.0824 |
1.0805 |
| F3 |
1.3393 |
2.3339 |
| 2.5460 |
2.5813 |
3.3130 |
| Cl4 |
1.7228 |
2.7189 |
2.5460 |
| 3.6992 |
2.9243 |
| H5 |
2.0831 |
1.0824 |
2.5813 |
3.6992 |
| 1.8697 |
| H6 |
2.0954 |
1.0805 |
3.3130 |
2.9243 |
1.8697 |
|
Maximum atom distance is 3.6992Å
between atoms Cl4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F3 |
122.330 |
|
C2 |
C1 |
Cl4 |
125.782 |
|
F3 |
C1 |
Cl4 |
111.888 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
119.507 |
|
C1 |
C2 |
H6 |
120.848 |
|
H5 |
C2 |
H6 |
119.645 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.