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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
TPSSh/aug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4819 |
0.0000 |
|
-0.0064 |
-0.4818 |
0.0000 |
C2 |
1.0237 |
-0.3705 |
0.0000 |
|
-1.0186 |
0.3841 |
0.0000 |
Cl3 |
-1.6401 |
-0.0974 |
0.0000 |
|
1.6413 |
0.0755 |
0.0000 |
F4 |
2.2964 |
0.0979 |
0.0000 |
|
-2.2975 |
-0.0672 |
0.0000 |
H5 |
0.1105 |
1.5636 |
0.0000 |
|
-0.1314 |
-1.5619 |
0.0000 |
H6 |
0.9628 |
-1.4566 |
0.0000 |
|
-0.9432 |
1.4694 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
C1 |
|
1.3320 |
1.7394 |
2.3282 |
1.0873 |
2.1644 |
C2 |
1.3320 |
| 2.6778 |
1.3561 |
2.1388 |
1.0879 |
Cl3 |
1.7394 |
2.6778 |
| 3.9413 |
2.4132 |
2.9364 |
F4 |
2.3282 |
1.3561 |
3.9413 |
| 2.6318 |
2.0482 |
H5 |
1.0873 |
2.1388 |
2.4132 |
2.6318 |
| 3.1381 |
H6 |
2.1644 |
1.0879 |
2.9364 |
2.0482 |
3.1381 |
|
Maximum atom distance is 3.9413Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
120.015 |
|
C2 |
C1 |
Cl3 |
120.766 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
126.572 |
|
C2 |
C1 |
H5 |
123.948 |
Cl3 |
C1 |
H5 |
115.286 |
|
F4 |
C2 |
H6 |
113.413 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.