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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
QCISD(T)=FULL/cc-pVDZ
Point group is D∞h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
0.6968 |
| C2 |
0.0000 |
0.0000 |
-0.6968 |
| C3 |
0.0000 |
0.0000 |
1.9199 |
| C4 |
0.0000 |
0.0000 |
-1.9199 |
| F5 |
0.0000 |
0.0000 |
3.2125 |
| F6 |
0.0000 |
0.0000 |
-3.2125 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
| C1 |
|
1.3935 |
1.2232 |
2.6167 |
2.5157 |
3.9092 |
| C2 |
1.3935 |
| 2.6167 |
1.2232 |
3.9092 |
2.5157 |
| C3 |
1.2232 |
2.6167 |
| 3.8398 |
1.2926 |
5.1324 |
| C4 |
2.6167 |
1.2232 |
3.8398 |
| 5.1324 |
1.2926 |
| F5 |
2.5157 |
3.9092 |
1.2926 |
5.1324 |
| 6.4250 |
| F6 |
3.9092 |
2.5157 |
5.1324 |
1.2926 |
6.4250 |
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Maximum atom distance is 6.4250Å
between atoms F5 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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C1 |
C2 |
C4 |
180.000 |
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C1 |
C3 |
F5 |
180.000 |
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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.