|
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
QCISD(T)/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4562 |
0.0000 |
|
0.4513 |
-0.0666 |
0.0000 |
| C2 |
-1.0089 |
1.3208 |
0.0000 |
|
1.1594 |
-1.1909 |
0.0000 |
| F3 |
1.2790 |
0.8483 |
0.0000 |
|
1.0259 |
1.1415 |
0.0000 |
| Cl4 |
-0.1545 |
-1.2735 |
0.0000 |
|
-1.2824 |
0.0330 |
0.0000 |
| H5 |
-0.8006 |
2.3819 |
0.0000 |
|
2.2396 |
-1.1396 |
0.0000 |
| H6 |
-2.0298 |
0.9712 |
0.0000 |
|
0.6646 |
-2.1498 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
Cl4 |
H5 |
H6 |
| C1 |
|
1.3287 |
1.3377 |
1.7366 |
2.0854 |
2.0941 |
| C2 |
1.3287 |
| 2.3362 |
2.7314 |
1.0814 |
1.0790 |
| F3 |
1.3377 |
2.3362 |
| 2.5607 |
2.5839 |
3.3110 |
| Cl4 |
1.7366 |
2.7314 |
2.5607 |
| 3.7120 |
2.9249 |
| H5 |
2.0854 |
1.0814 |
2.5839 |
3.7120 |
| 1.8711 |
| H6 |
2.0941 |
1.0790 |
3.3110 |
2.9249 |
1.8711 |
|
Maximum atom distance is 3.7120Å
between atoms Cl4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F3 |
122.363 |
|
C2 |
C1 |
Cl4 |
125.488 |
|
F3 |
C1 |
Cl4 |
112.149 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
119.484 |
|
C1 |
C2 |
H6 |
120.503 |
|
H5 |
C2 |
H6 |
120.013 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.