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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
HF/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4249 |
0.0000 |
|
0.4239 |
0.0289 |
0.0000 |
| C2 |
-0.6881 |
-0.6813 |
0.0000 |
|
-0.6329 |
-0.7329 |
0.0000 |
| F3 |
1.2873 |
0.5051 |
0.0000 |
|
0.4162 |
1.3187 |
0.0000 |
| F4 |
-0.5486 |
1.5977 |
0.0000 |
|
1.6313 |
-0.4385 |
0.0000 |
| F5 |
-0.0850 |
-1.8541 |
0.0000 |
|
-1.8440 |
-0.2110 |
0.0000 |
| H6 |
-1.7549 |
-0.6988 |
0.0000 |
|
-0.5777 |
-1.7984 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
| C1 |
|
1.3028 |
1.2898 |
1.2947 |
2.2806 |
2.0838 |
| C2 |
1.3028 |
| 2.3044 |
2.2833 |
1.3188 |
1.0669 |
| F3 |
1.2898 |
2.3044 |
| 2.1364 |
2.7293 |
3.2717 |
| F4 |
1.2947 |
2.2833 |
2.1364 |
| 3.4828 |
2.5940 |
| F5 |
2.2806 |
1.3188 |
2.7293 |
3.4828 |
| 2.0305 |
| H6 |
2.0838 |
1.0669 |
3.2717 |
2.5940 |
2.0305 |
|
Maximum atom distance is 3.4828Å
between atoms F4 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
120.900 |
|
C2 |
C1 |
F3 |
125.447 |
|
C2 |
C1 |
F4 |
123.047 |
|
F3 |
C1 |
F4 |
111.506 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
122.823 |
|
F5 |
C2 |
H6 |
116.277 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.