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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
B3PW91/6-31G*
Point group is D2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.6629 |
|
0.6629 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
-0.6629 |
|
-0.6629 |
0.0000 |
0.0000 |
F3 |
0.0000 |
1.1056 |
1.3836 |
|
1.3836 |
1.1056 |
0.0000 |
F4 |
0.0000 |
-1.1056 |
1.3836 |
|
1.3836 |
-1.1056 |
0.0000 |
F5 |
0.0000 |
-1.1056 |
-1.3836 |
|
-1.3836 |
-1.1056 |
0.0000 |
F6 |
0.0000 |
1.1056 |
-1.3836 |
|
-1.3836 |
1.1056 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
C1 |
|
1.3258 |
1.3198 |
1.3198 |
2.3261 |
2.3261 |
C2 |
1.3258 |
| 2.3261 |
2.3261 |
1.3198 |
1.3198 |
F3 |
1.3198 |
2.3261 |
| 2.2112 |
3.5422 |
2.7673 |
F4 |
1.3198 |
2.3261 |
2.2112 |
| 2.7673 |
3.5422 |
F5 |
2.3261 |
1.3198 |
3.5422 |
2.7673 |
| 2.2112 |
F6 |
2.3261 |
1.3198 |
2.7673 |
3.5422 |
2.2112 |
|
Maximum atom distance is 3.5422Å
between atoms F3 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F5 |
123.102 |
|
C1 |
C2 |
F6 |
123.102 |
C2 |
C1 |
F3 |
123.102 |
|
C2 |
C1 |
F4 |
123.102 |
F3 |
C1 |
F4 |
113.796 |
|
F5 |
C2 |
F6 |
113.796 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.