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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
LSDA/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4742 |
0.0000 |
|
0.0020 |
0.4741 |
0.0000 |
C2 |
1.0089 |
-0.3787 |
0.0000 |
|
1.0073 |
-0.3829 |
0.0000 |
Cl3 |
-1.6171 |
-0.0701 |
0.0000 |
|
-1.6173 |
-0.0634 |
0.0000 |
F4 |
2.2642 |
0.0591 |
0.0000 |
|
2.2644 |
0.0498 |
0.0000 |
H5 |
0.1440 |
1.5547 |
0.0000 |
|
0.1505 |
1.5541 |
0.0000 |
H6 |
0.9151 |
-1.4673 |
0.0000 |
|
0.9091 |
-1.4711 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
C1 |
|
1.3210 |
1.7062 |
2.3019 |
1.0901 |
2.1463 |
C2 |
1.3210 |
| 2.6440 |
1.3295 |
2.1180 |
1.0926 |
Cl3 |
1.7062 |
2.6440 |
| 3.8834 |
2.3962 |
2.8921 |
F4 |
2.3019 |
1.3295 |
3.8834 |
| 2.5946 |
2.0371 |
H5 |
1.0901 |
2.1180 |
2.3962 |
2.5946 |
| 3.1189 |
H6 |
2.1463 |
1.0926 |
2.8921 |
2.0371 |
3.1189 |
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Maximum atom distance is 3.8834Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
120.563 |
|
C2 |
C1 |
Cl3 |
121.187 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
125.290 |
|
C2 |
C1 |
H5 |
122.617 |
Cl3 |
C1 |
H5 |
116.196 |
|
F4 |
C2 |
H6 |
114.147 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.