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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 HCCF (Fluoroacetylene)
1Σ C*V
1910171554
InChI=1S/C2HF/c1-2-3/h1H INChIKey=IAWCIZWLKMTPLL-UHFFFAOYSA-N
B3LYP/aug-cc-pVQZ
Point group is C∞v
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.0000 |
0.0000 |
-0.0952 |
C2 |
0.0000 |
0.0000 |
-1.2861 |
F3 |
0.0000 |
0.0000 |
1.1815 |
H4 |
0.0000 |
0.0000 |
-2.3456 |
Atom - Atom Distances (Å)
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C1 |
C2 |
F3 |
H4 |
C1 |
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1.1908 |
1.2767 |
2.2504 |
C2 |
1.1908 |
| 2.4676 |
1.0595 |
F3 |
1.2767 |
2.4676 |
| 3.5271 |
H4 |
2.2504 |
1.0595 |
3.5271 |
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Maximum atom distance is 3.5271Å
between atoms F3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
F3 |
180.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
180.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.