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	hartrees
Energy at 0K	-351.405768
Energy at 298.15K
HF Energy	-350.271652
Nuclear repulsion energy	165.575632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2451	2389
2	Σ_g	1428	1392
3	Σ_g	550	536
4	Σ_u	2339	2280
5	Σ_u	1083	1056
6	Π_g	397	387
6	Π_g	397	387
7	Π_g	302	295
7	Π_g	302	295
8	Π_u	351	342
8	Π_u	351	342
9	Π_u	108	105
9	Π_u	108	105

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.690
C2	0.000	0.000	-0.690
C3	0.000	0.000	1.896
C4	0.000	0.000	-1.896
F5	0.000	0.000	3.176
F6	0.000	0.000	-3.176

	C1	C2	C3	C4	F5	F6
C1		1.3803	1.2061	2.5864	2.4860	3.8663
C2	1.3803		2.5864	1.2061	3.8663	2.4860
C3	1.2061	2.5864		3.7924	1.2799	5.0724
C4	2.5864	1.2061	3.7924		5.0724	1.2799
F5	2.4860	3.8663	1.2799	5.0724		6.3523
F6	3.8663	2.4860	5.0724	1.2799	6.3523

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: CCSD(T)/cc-pVTZ

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: CCSD(T)/cc-pVTZ

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)