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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 C2HF3 (Trifluoroethylene)
1A' CS
1910171554
InChI=1S/C2HF3/c3-1-2(4)5/h1H INChIKey=MIZLGWKEZAPEFJ-UHFFFAOYSA-N
BLYP/3-21G
Point group is not available
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4382 |
0.0000 |
|
0.4372 |
0.0294 |
0.0000 |
| C2 |
-0.7002 |
-0.6978 |
0.0000 |
|
-0.6492 |
-0.7455 |
0.0000 |
| F3 |
1.3606 |
0.5255 |
0.0000 |
|
0.4329 |
1.3928 |
0.0000 |
| F4 |
-0.5993 |
1.6649 |
0.0000 |
|
1.7014 |
-0.4861 |
0.0000 |
| F5 |
-0.0960 |
-1.9421 |
0.0000 |
|
-1.9313 |
-0.2262 |
0.0000 |
| H6 |
-1.7859 |
-0.6774 |
0.0000 |
|
-0.5559 |
-1.8274 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
| C1 |
|
1.3345 |
1.3634 |
1.3653 |
2.3823 |
2.1057 |
| C2 |
1.3345 |
| 2.3965 |
2.3649 |
1.3833 |
1.0859 |
| F3 |
1.3634 |
2.3965 |
| 2.2670 |
2.8654 |
3.3686 |
| F4 |
1.3653 |
2.3649 |
2.2670 |
| 3.6420 |
2.6257 |
| F5 |
2.3823 |
1.3833 |
2.8654 |
3.6420 |
| 2.1108 |
| H6 |
2.1057 |
1.0859 |
3.3686 |
2.6257 |
2.1108 |
|
Maximum atom distance is 3.6420Å
between atoms F4 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
122.450 |
|
C2 |
C1 |
F3 |
125.319 |
|
C2 |
C1 |
F4 |
122.313 |
|
F3 |
C1 |
F4 |
112.368 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.571 |
|
F5 |
C2 |
H6 |
116.979 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.