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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
CCSD=FULL/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4842 |
0.0000 |
|
-0.0072 |
-0.4841 |
0.0000 |
| C2 |
1.0290 |
-0.3717 |
0.0000 |
|
-1.0234 |
0.3870 |
0.0000 |
| Cl3 |
-1.6417 |
-0.0860 |
0.0000 |
|
1.6428 |
0.0615 |
0.0000 |
| F4 |
2.2955 |
0.0757 |
0.0000 |
|
-2.2964 |
-0.0413 |
0.0000 |
| H5 |
0.1366 |
1.5675 |
0.0000 |
|
-0.1601 |
-1.5653 |
0.0000 |
| H6 |
0.9390 |
-1.4609 |
0.0000 |
|
-0.9171 |
1.4748 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3384 |
1.7379 |
2.3316 |
1.0919 |
2.1599 |
| C2 |
1.3384 |
| 2.6860 |
1.3431 |
2.1347 |
1.0930 |
| Cl3 |
1.7379 |
2.6860 |
| 3.9405 |
2.4283 |
2.9241 |
| F4 |
2.3316 |
1.3431 |
3.9405 |
| 2.6242 |
2.0497 |
| H5 |
1.0919 |
2.1347 |
2.4283 |
2.6242 |
| 3.1329 |
| H6 |
2.1599 |
1.0930 |
2.9241 |
2.0497 |
3.1329 |
|
Maximum atom distance is 3.9405Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
120.795 |
|
C2 |
C1 |
Cl3 |
121.097 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
125.025 |
|
C2 |
C1 |
H5 |
122.562 |
|
Cl3 |
C1 |
H5 |
116.341 |
|
F4 |
C2 |
H6 |
114.180 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.