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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 CHFCHCl ((E)-1-chloro-2-fluoroethene)
1A' CS
1910171554
InChI=1S/C2H2ClF/c3-1-2-4/h1-2H/b2-1+ INChIKey=MTKHTBWXSHYCGS-OWOJBTEDSA-N
HF/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4857 |
0.0000 |
|
0.0252 |
0.4850 |
0.0000 |
C2 |
1.0448 |
-0.3165 |
0.0000 |
|
1.0269 |
-0.3703 |
0.0000 |
Cl3 |
-1.6525 |
-0.1523 |
0.0000 |
|
-1.6582 |
-0.0664 |
0.0000 |
F4 |
2.3112 |
0.1570 |
0.0000 |
|
2.3162 |
0.0369 |
0.0000 |
H5 |
0.0673 |
1.5667 |
0.0000 |
|
0.1485 |
1.5611 |
0.0000 |
H6 |
0.9560 |
-1.4051 |
0.0000 |
|
0.8819 |
-1.4528 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
C1 |
|
1.3172 |
1.7714 |
2.3345 |
1.0831 |
2.1187 |
C2 |
1.3172 |
| 2.7023 |
1.3521 |
2.1218 |
1.0922 |
Cl3 |
1.7714 |
2.7023 |
| 3.9758 |
2.4316 |
2.8938 |
F4 |
2.3345 |
1.3521 |
3.9758 |
| 2.6500 |
2.0680 |
H5 |
1.0831 |
2.1218 |
2.4316 |
2.6500 |
| 3.1018 |
H6 |
2.1187 |
1.0922 |
2.8938 |
2.0680 |
3.1018 |
|
Maximum atom distance is 3.9758Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
121.978 |
|
C2 |
C1 |
Cl3 |
121.370 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
122.858 |
|
C2 |
C1 |
H5 |
123.956 |
Cl3 |
C1 |
H5 |
114.674 |
|
F4 |
C2 |
H6 |
115.163 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.