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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
BLYP/6-31G
Point group is D∞h
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.0000 |
0.0000 |
0.6827 |
C2 |
0.0000 |
0.0000 |
-0.6827 |
C3 |
0.0000 |
0.0000 |
1.9057 |
C4 |
0.0000 |
0.0000 |
-1.9057 |
F5 |
0.0000 |
0.0000 |
3.2386 |
F6 |
0.0000 |
0.0000 |
-3.2386 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
C1 |
|
1.3653 |
1.2230 |
2.5883 |
2.5559 |
3.9212 |
C2 |
1.3653 |
| 2.5883 |
1.2230 |
3.9212 |
2.5559 |
C3 |
1.2230 |
2.5883 |
| 3.8113 |
1.3329 |
5.1442 |
C4 |
2.5883 |
1.2230 |
3.8113 |
| 5.1442 |
1.3329 |
F5 |
2.5559 |
3.9212 |
1.3329 |
5.1442 |
| 6.4771 |
F6 |
3.9212 |
2.5559 |
5.1442 |
1.3329 |
6.4771 |
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Maximum atom distance is 6.4771Å
between atoms F5 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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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.