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	hartrees
Energy at 0K	-351.069816
Energy at 298.15K
HF Energy	-350.157993
Nuclear repulsion energy	163.620620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2434	2382
2	Σ_g	1410	1380
3	Σ_g	546	535
4	Σ_u	2320	2271
5	Σ_u	1061	1038
6	Π_g	405	397
6	Π_g	405	397
7	Π_g	300	293
7	Π_g	300	293
8	Π_u	340	333
8	Π_u	340	333
9	Π_u	107	105
9	Π_u	107	105

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	1.921
C4	0.000	0.000	-1.921
F5	0.000	0.000	3.214
F6	0.000	0.000	-3.214

	C1	C2	C3	C4	F5	F6
C1		1.3949	1.2236	2.6185	2.5165	3.9114
C2	1.3949		2.6185	1.2236	3.9114	2.5165
C3	1.2236	2.6185		3.8422	1.2928	5.1350
C4	2.6185	1.2236	3.8422		5.1350	1.2928
F5	2.5165	3.9114	1.2928	5.1350		6.4278
F6	3.9114	2.5165	5.1350	1.2928	6.4278

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-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: CCSD(T)/cc-pVDZ

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)