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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 C2F2 (difluoroacetylene)
1Σg D*H
1910171554
InChI=1S/C2F2/c3-1-2-4 INChIKey=BWTZYYGAOGUPFQ-UHFFFAOYSA-N
MP2/CEP-31G
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1835 |
0.6242 |
0.0000 |
|
0.6295 |
-0.1643 |
0.0000 |
C2 |
0.1835 |
-0.6242 |
0.0000 |
|
-0.6295 |
0.1643 |
0.0000 |
F3 |
0.1835 |
1.9414 |
0.0000 |
|
1.9349 |
0.2428 |
0.0000 |
F4 |
-0.1835 |
-1.9414 |
0.0000 |
|
-1.9349 |
-0.2428 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
C1 |
|
1.3012 |
1.3674 |
2.5656 |
C2 |
1.3012 |
| 2.5656 |
1.3674 |
F3 |
1.3674 |
2.5656 |
| 3.9001 |
F4 |
2.5656 |
1.3674 |
3.9001 |
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Maximum atom distance is 3.9001Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
148.047 |
|
C2 |
C1 |
F3 |
148.047 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.