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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 C4F2 (difluorobutadiyne)
1ΣG D*H
1910171554
InChI=1S/C4F2/c5-3-1-2-4-6 INChIKey=XOQUBARPWKCNSI-UHFFFAOYSA-N
CCSD=FULL/6-31G(2df,p)
Point group is D∞h
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.0000 |
0.0000 |
0.6880 |
C2 |
0.0000 |
0.0000 |
-0.6880 |
C3 |
0.0000 |
0.0000 |
1.8817 |
C4 |
0.0000 |
0.0000 |
-1.8817 |
F5 |
0.0000 |
0.0000 |
3.1481 |
F6 |
0.0000 |
0.0000 |
-3.1481 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
C1 |
|
1.3760 |
1.1937 |
2.5697 |
2.4601 |
3.8361 |
C2 |
1.3760 |
| 2.5697 |
1.1937 |
3.8361 |
2.4601 |
C3 |
1.1937 |
2.5697 |
| 3.7634 |
1.2664 |
5.0298 |
C4 |
2.5697 |
1.1937 |
3.7634 |
| 5.0298 |
1.2664 |
F5 |
2.4601 |
3.8361 |
1.2664 |
5.0298 |
| 6.2962 |
F6 |
3.8361 |
2.4601 |
5.0298 |
1.2664 |
6.2962 |
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Maximum atom distance is 6.2962Å
between atoms F5 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
180.000 |
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C1 |
C3 |
F5 |
180.000 |
C2 |
C1 |
C3 |
180.000 |
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C2 |
C4 |
F6 |
180.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.