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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
PBEPBE/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4383 |
0.0000 |
|
0.4375 |
0.0254 |
0.0000 |
| C2 |
-0.7048 |
-0.6999 |
0.0000 |
|
-0.6579 |
-0.7443 |
0.0000 |
| F3 |
1.3276 |
0.5122 |
0.0000 |
|
0.4343 |
1.3551 |
0.0000 |
| F4 |
-0.5779 |
1.6401 |
0.0000 |
|
1.6709 |
-0.4818 |
0.0000 |
| F5 |
-0.0805 |
-1.8978 |
0.0000 |
|
-1.8899 |
-0.1905 |
0.0000 |
| H6 |
-1.7943 |
-0.7206 |
0.0000 |
|
-0.6153 |
-1.8331 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
| C1 |
|
1.3388 |
1.3297 |
1.3335 |
2.3374 |
2.1360 |
| C2 |
1.3388 |
| 2.3665 |
2.3435 |
1.3508 |
1.0896 |
| F3 |
1.3297 |
2.3665 |
| 2.2143 |
2.7912 |
3.3565 |
| F4 |
1.3335 |
2.3435 |
2.2143 |
| 3.5727 |
2.6556 |
| F5 |
2.3374 |
1.3508 |
2.7912 |
3.5727 |
| 2.0791 |
| H6 |
2.1360 |
1.0896 |
3.3565 |
2.6556 |
2.0791 |
|
Maximum atom distance is 3.5727Å
between atoms F4 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
120.702 |
|
C2 |
C1 |
F3 |
124.953 |
|
C2 |
C1 |
F4 |
122.551 |
|
F3 |
C1 |
F4 |
112.496 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
122.854 |
|
F5 |
C2 |
H6 |
116.444 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.