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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 CHFCHClz ((Z)-1-Chloro-2-fluoroethene)
1A' CS
1910171554
InChI=1S/C2H2ClF/c3-1-2-4/h1-2H/b2-1- INChIKey=MTKHTBWXSHYCGS-UPHRSURJSA-N
B1B95/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8971 |
0.0000 |
|
-0.0691 |
0.8944 |
0.0000 |
| C2 |
1.2634 |
0.4393 |
0.0000 |
|
1.2259 |
0.5353 |
0.0000 |
| Cl3 |
-1.4076 |
-0.1944 |
0.0000 |
|
-1.3884 |
-0.3022 |
0.0000 |
| F4 |
1.6096 |
-0.8704 |
0.0000 |
|
1.6718 |
-0.7440 |
0.0000 |
| H5 |
-0.2451 |
1.9631 |
0.0000 |
|
-0.3955 |
1.9384 |
0.0000 |
| H6 |
2.1068 |
1.1568 |
0.0000 |
|
2.0115 |
1.3156 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3438 |
1.7811 |
2.3906 |
1.0939 |
2.1228 |
| C2 |
1.3438 |
| 2.7451 |
1.3547 |
2.1442 |
1.1073 |
| Cl3 |
1.7811 |
2.7451 |
| 3.0920 |
2.4507 |
3.7652 |
| F4 |
2.3906 |
1.3547 |
3.0920 |
| 3.3866 |
2.0874 |
| H5 |
1.0939 |
2.1442 |
2.4507 |
3.3866 |
| 2.4863 |
| H6 |
2.1228 |
1.1073 |
3.7652 |
2.0874 |
2.4863 |
|
Maximum atom distance is 3.7652Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
124.720 |
|
C2 |
C1 |
Cl3 |
122.293 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.695 |
|
C2 |
C1 |
H5 |
122.866 |
|
Cl3 |
C1 |
H5 |
114.841 |
|
F4 |
C2 |
H6 |
115.585 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.