|
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
LSDA/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4540 |
0.0000 |
|
0.4503 |
-0.0579 |
0.0000 |
C2 |
-1.0287 |
1.2947 |
0.0000 |
|
1.1531 |
-1.1853 |
0.0000 |
F3 |
1.2603 |
0.8470 |
0.0000 |
|
1.0007 |
1.1420 |
0.0000 |
Cl4 |
-0.1343 |
-1.2593 |
0.0000 |
|
-1.2661 |
0.0273 |
0.0000 |
H5 |
-0.8301 |
2.3754 |
0.0000 |
|
2.2502 |
-1.1261 |
0.0000 |
H6 |
-2.0575 |
0.9167 |
0.0000 |
|
0.6470 |
-2.1576 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
Cl4 |
H5 |
H6 |
C1 |
|
1.3285 |
1.3201 |
1.7185 |
2.0931 |
2.1089 |
C2 |
1.3285 |
| 2.3323 |
2.7061 |
1.0988 |
1.0961 |
F3 |
1.3201 |
2.3323 |
| 2.5261 |
2.5896 |
3.3185 |
Cl4 |
1.7185 |
2.7061 |
2.5261 |
| 3.7007 |
2.9041 |
H5 |
2.0931 |
1.0988 |
2.5896 |
3.7007 |
| 1.9064 |
H6 |
2.1089 |
1.0961 |
3.3185 |
2.9041 |
1.9064 |
|
Maximum atom distance is 3.7007Å
between atoms Cl4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
F3 |
123.423 |
|
C2 |
C1 |
Cl4 |
124.777 |
F3 |
C1 |
Cl4 |
111.800 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
118.848 |
|
C1 |
C2 |
H6 |
120.567 |
H5 |
C2 |
H6 |
120.585 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.