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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
MP2/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4799 |
0.0000 |
|
-0.0031 |
-0.4799 |
0.0000 |
| C2 |
1.0213 |
-0.3661 |
0.0000 |
|
-1.0190 |
0.3726 |
0.0000 |
| Cl3 |
-1.6334 |
-0.0968 |
0.0000 |
|
1.6340 |
0.0864 |
0.0000 |
| F4 |
2.2846 |
0.0951 |
0.0000 |
|
-2.2852 |
-0.0806 |
0.0000 |
| H5 |
0.1271 |
1.5507 |
0.0000 |
|
-0.1370 |
-1.5499 |
0.0000 |
| H6 |
0.9521 |
-1.4436 |
0.0000 |
|
-0.9428 |
1.4496 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3262 |
1.7323 |
2.3168 |
1.0783 |
2.1462 |
| C2 |
1.3262 |
| 2.6684 |
1.3449 |
2.1152 |
1.0797 |
| Cl3 |
1.7323 |
2.6684 |
| 3.9228 |
2.4112 |
2.9152 |
| F4 |
2.3168 |
1.3449 |
3.9228 |
| 2.6026 |
2.0355 |
| H5 |
1.0783 |
2.1152 |
2.4112 |
2.6026 |
| 3.1059 |
| H6 |
2.1462 |
1.0797 |
2.9152 |
2.0355 |
3.1059 |
|
Maximum atom distance is 3.9228Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
120.303 |
|
C2 |
C1 |
Cl3 |
120.914 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
125.960 |
|
C2 |
C1 |
H5 |
122.869 |
|
Cl3 |
C1 |
H5 |
116.216 |
|
F4 |
C2 |
H6 |
113.737 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.