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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
MP4/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4354 |
0.0000 |
|
0.4343 |
0.0317 |
0.0000 |
| C2 |
-0.7185 |
-0.6888 |
0.0000 |
|
-0.6347 |
-0.7667 |
0.0000 |
| F3 |
1.3288 |
0.4913 |
0.0000 |
|
0.3932 |
1.3611 |
0.0000 |
| F4 |
-0.5601 |
1.6472 |
0.0000 |
|
1.6836 |
-0.4387 |
0.0000 |
| F5 |
-0.0896 |
-1.8903 |
0.0000 |
|
-1.8787 |
-0.2270 |
0.0000 |
| H6 |
-1.8015 |
-0.7138 |
0.0000 |
|
-0.5808 |
-1.8487 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
| C1 |
|
1.3342 |
1.3300 |
1.3350 |
2.3274 |
2.1368 |
| C2 |
1.3342 |
| 2.3631 |
2.3414 |
1.3561 |
1.0833 |
| F3 |
1.3300 |
2.3631 |
| 2.2146 |
2.7719 |
3.3543 |
| F4 |
1.3350 |
2.3414 |
2.2146 |
| 3.5687 |
2.6675 |
| F5 |
2.3274 |
1.3561 |
2.7719 |
3.5687 |
| 2.0772 |
| H6 |
2.1368 |
1.0833 |
3.3543 |
2.6675 |
2.0772 |
|
Maximum atom distance is 3.5687Å
between atoms F4 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
119.788 |
|
C2 |
C1 |
F3 |
124.988 |
|
C2 |
C1 |
F4 |
122.611 |
|
F3 |
C1 |
F4 |
112.400 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
123.905 |
|
F5 |
C2 |
H6 |
116.306 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.