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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/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5038 |
0.0000 |
|
-0.0188 |
-0.5035 |
0.0000 |
C2 |
1.0499 |
-0.2639 |
0.0000 |
|
-1.0393 |
0.3028 |
0.0000 |
Cl3 |
-1.6508 |
-0.2372 |
0.0000 |
|
1.6585 |
0.1756 |
0.0000 |
F4 |
2.3023 |
0.2616 |
0.0000 |
|
-2.3105 |
-0.1757 |
0.0000 |
H5 |
0.0144 |
1.5673 |
0.0000 |
|
-0.0727 |
-1.5656 |
0.0000 |
H6 |
1.0292 |
-1.3294 |
0.0000 |
|
-0.9790 |
1.3668 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
C1 |
|
1.3006 |
1.8095 |
2.3150 |
1.0636 |
2.1024 |
C2 |
1.3006 |
| 2.7008 |
1.3582 |
2.1036 |
1.0657 |
Cl3 |
1.8095 |
2.7008 |
| 3.9845 |
2.4554 |
2.8940 |
F4 |
2.3150 |
1.3582 |
3.9845 |
| 2.6343 |
2.0377 |
H5 |
1.0636 |
2.1036 |
2.4554 |
2.6343 |
| 3.0693 |
H6 |
2.1024 |
1.0657 |
2.8940 |
2.0377 |
3.0693 |
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Maximum atom distance is 3.9845Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
121.063 |
|
C2 |
C1 |
Cl3 |
119.651 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
125.067 |
|
C2 |
C1 |
H5 |
125.400 |
Cl3 |
C1 |
H5 |
114.949 |
|
F4 |
C2 |
H6 |
113.870 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.