|
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
mPW1PW91/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4524 |
0.0000 |
|
0.4477 |
0.0652 |
0.0000 |
C2 |
-0.9996 |
1.3088 |
0.0000 |
|
1.4392 |
-0.8006 |
0.0000 |
F3 |
1.2698 |
0.8292 |
0.0000 |
|
0.6376 |
1.3760 |
0.0000 |
Cl4 |
-0.1542 |
-1.2563 |
0.0000 |
|
-1.2210 |
-0.3336 |
0.0000 |
H5 |
-0.7920 |
2.3679 |
0.0000 |
|
2.4573 |
-0.4426 |
0.0000 |
H6 |
-2.0174 |
0.9588 |
0.0000 |
|
1.2394 |
-1.8582 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
Cl4 |
H5 |
H6 |
C1 |
|
1.3163 |
1.3245 |
1.7156 |
2.0728 |
2.0800 |
C2 |
1.3163 |
| 2.3195 |
2.7008 |
1.0792 |
1.0763 |
F3 |
1.3245 |
2.3195 |
| 2.5252 |
2.5726 |
3.2897 |
Cl4 |
1.7156 |
2.7008 |
2.5252 |
| 3.6798 |
2.8945 |
H5 |
2.0728 |
1.0792 |
2.5726 |
3.6798 |
| 1.8674 |
H6 |
2.0800 |
1.0763 |
3.2897 |
2.8945 |
1.8674 |
|
Maximum atom distance is 3.6798Å
between atoms Cl4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
F3 |
122.880 |
|
C2 |
C1 |
Cl4 |
125.435 |
F3 |
C1 |
Cl4 |
111.685 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
119.502 |
|
C1 |
C2 |
H6 |
120.429 |
H5 |
C2 |
H6 |
120.069 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.