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	hartrees
Energy at 0K	-351.071178
Energy at 298.15K
HF Energy	-350.157782
Nuclear repulsion energy	163.574341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2430	2316
2	Σ_g	1408	1342
3	Σ_g	545	520
4	Σ_u	2316	2207
5	Σ_u	1059	1009
6	Π_g	403	384
6	Π_g	403	384
7	Π_g	298	284
7	Π_g	298	284
8	Π_u	337	322
8	Π_u	337	322
9	Π_u	107	102
9	Π_u	107	102

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.697
C2	0.000	0.000	-0.697
C3	0.000	0.000	1.922
C4	0.000	0.000	-1.922
F5	0.000	0.000	3.215
F6	0.000	0.000	-3.215

	C1	C2	C3	C4	F5	F6
C1		1.3949	1.2241	2.6190	2.5173	3.9123
C2	1.3949		2.6190	1.2241	3.9123	2.5173
C3	1.2241	2.6190		3.8431	1.2933	5.1363
C4	2.6190	1.2241	3.8431		5.1363	1.2933
F5	2.5173	3.9123	1.2933	5.1363		6.4296
F6	3.9123	2.5173	5.1363	1.2933	6.4296

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	180.000		C1	C3	F5	180.000
C2	C1	C3	180.000		C2	C4	F6	180.000

All results from a given calculation for C₄F₂ (difluorobutadiyne)

using model chemistry: QCISD(T)/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4F2 (difluorobutadiyne)

using model chemistry: QCISD(T)/cc-pVDZ

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)