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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
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4768 |
0.0000 |
|
-0.0120 |
-0.4766 |
0.0000 |
| C2 |
1.0261 |
-0.3680 |
0.0000 |
|
-1.0165 |
0.3937 |
0.0000 |
| Cl3 |
-1.6378 |
-0.0937 |
0.0000 |
|
1.6396 |
0.0525 |
0.0000 |
| F4 |
2.2896 |
0.0931 |
0.0000 |
|
-2.2912 |
-0.0355 |
0.0000 |
| H5 |
0.1223 |
1.5508 |
0.0000 |
|
-0.1612 |
-1.5473 |
0.0000 |
| H6 |
0.9573 |
-1.4485 |
0.0000 |
|
-0.9205 |
1.4721 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3291 |
1.7343 |
2.3215 |
1.0810 |
2.1501 |
| C2 |
1.3291 |
| 2.6779 |
1.3450 |
2.1210 |
1.0827 |
| Cl3 |
1.7343 |
2.6779 |
| 3.9318 |
2.4088 |
2.9274 |
| F4 |
2.3215 |
1.3450 |
3.9318 |
| 2.6119 |
2.0375 |
| H5 |
1.0810 |
2.1210 |
2.4088 |
2.6119 |
| 3.1134 |
| H6 |
2.1501 |
1.0827 |
2.9274 |
2.0375 |
3.1134 |
|
Maximum atom distance is 3.9318Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
120.487 |
|
C2 |
C1 |
Cl3 |
121.330 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
125.819 |
|
C2 |
C1 |
H5 |
122.969 |
|
Cl3 |
C1 |
H5 |
115.700 |
|
F4 |
C2 |
H6 |
113.694 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.