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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 C2F4 (Tetrafluoroethylene)
1Ag D2H
1910171554
InChI=1S/C2F4/c3-1(4)2(5)6 INChIKey=BFKJFAAPBSQJPD-UHFFFAOYSA-N
BLYP/6-31G(2df,p)
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.6683 |
|
0.6683 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.6683 |
|
-0.6683 |
0.0000 |
0.0000 |
| F3 |
0.0000 |
1.1120 |
1.3974 |
|
1.3974 |
1.1120 |
0.0000 |
| F4 |
0.0000 |
-1.1120 |
1.3974 |
|
1.3974 |
-1.1120 |
0.0000 |
| F5 |
0.0000 |
-1.1120 |
-1.3974 |
|
-1.3974 |
-1.1120 |
0.0000 |
| F6 |
0.0000 |
1.1120 |
-1.3974 |
|
-1.3974 |
1.1120 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
| C1 |
|
1.3366 |
1.3297 |
1.3297 |
2.3460 |
2.3460 |
| C2 |
1.3366 |
| 2.3460 |
2.3460 |
1.3297 |
1.3297 |
| F3 |
1.3297 |
2.3460 |
| 2.2239 |
3.5716 |
2.7948 |
| F4 |
1.3297 |
2.3460 |
2.2239 |
| 2.7948 |
3.5716 |
| F5 |
2.3460 |
1.3297 |
3.5716 |
2.7948 |
| 2.2239 |
| F6 |
2.3460 |
1.3297 |
2.7948 |
3.5716 |
2.2239 |
|
Maximum atom distance is 3.5716Å
between atoms F3 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
123.251 |
|
C1 |
C2 |
F6 |
123.251 |
|
C2 |
C1 |
F3 |
123.251 |
|
C2 |
C1 |
F4 |
123.251 |
|
F3 |
C1 |
F4 |
113.497 |
|
F5 |
C2 |
F6 |
113.497 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.