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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C2F2 (difluoroacetylene)
1Σg D*H
1910171554
InChI=1S/C2F2/c3-1-2-4 INChIKey=BWTZYYGAOGUPFQ-UHFFFAOYSA-N
wB97X-D/6-31+G**
Point group is D∞h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
0.5947 |
| C2 |
0.0000 |
0.0000 |
-0.5947 |
| F3 |
0.0000 |
0.0000 |
1.8830 |
| F4 |
0.0000 |
0.0000 |
-1.8830 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
| C1 |
|
1.1894 |
1.2883 |
2.4777 |
| C2 |
1.1894 |
| 2.4777 |
1.2883 |
| F3 |
1.2883 |
2.4777 |
| 3.7661 |
| F4 |
2.4777 |
1.2883 |
3.7661 |
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Maximum atom distance is 3.7661Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
180.000 |
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C2 |
C1 |
F3 |
180.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.