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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C2H2ClF (1-chloro-1-fluoroethylene)
1A' CS
1910171554
1S/C2H2ClF/c1-2(3)4/h1H2 INChIKey=FPBWSPZHCJXUBL-UHFFFAOYSA-N
B3PW91/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5030 |
0.0000 |
|
0.4992 |
-0.0618 |
0.0000 |
| C2 |
-1.1075 |
1.2630 |
0.0000 |
|
1.1174 |
-1.2543 |
0.0000 |
| F3 |
1.2721 |
0.9580 |
0.0000 |
|
1.1071 |
1.1447 |
0.0000 |
| Cl4 |
-0.0987 |
-1.3167 |
0.0000 |
|
-1.3188 |
0.0638 |
0.0000 |
| H5 |
-1.0243 |
2.3543 |
0.0000 |
|
2.2106 |
-1.3059 |
0.0000 |
| H6 |
-2.1014 |
0.8110 |
0.0000 |
|
0.5466 |
-2.1851 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
Cl4 |
H5 |
H6 |
| C1 |
|
1.3432 |
1.3510 |
1.8223 |
2.1158 |
2.1238 |
| C2 |
1.3432 |
| 2.3990 |
2.7699 |
1.0945 |
1.0919 |
| F3 |
1.3510 |
2.3990 |
| 2.6558 |
2.6876 |
3.3767 |
| Cl4 |
1.8223 |
2.7699 |
2.6558 |
| 3.7859 |
2.9219 |
| H5 |
2.1158 |
1.0945 |
2.6876 |
3.7859 |
| 1.8820 |
| H6 |
2.1238 |
1.0919 |
3.3767 |
2.9219 |
1.8820 |
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Maximum atom distance is 3.7859Å
between atoms Cl4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F3 |
125.856 |
|
C2 |
C1 |
Cl4 |
121.357 |
|
F3 |
C1 |
Cl4 |
112.787 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
120.106 |
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C1 |
C2 |
H6 |
121.081 |
|
H5 |
C2 |
H6 |
118.813 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.