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	hartrees
Energy at 0K	-351.430955
Energy at 298.15K
HF Energy	-350.275218
Nuclear repulsion energy	165.435474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2437	2356
2	Σ_g	1420	1373
3	Σ_g	548	530
4	Σ_u	2325	2248
5	Σ_u	1075	1039
6	Π_g	354	342
6	Π_g	354	342
7	Π_g	291	282
7	Π_g	291	282
8	Π_u	330	319
8	Π_u	330	319
9	Π_u	103	99
9	Π_u	103	99

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	1.897
C4	0.000	0.000	-1.897
F5	0.000	0.000	3.179
F6	0.000	0.000	-3.179

	C1	C2	C3	C4	F5	F6
C1		1.3807	1.2067	2.5874	2.4885	3.8692
C2	1.3807		2.5874	1.2067	3.8692	2.4885
C3	1.2067	2.5874		3.7941	1.2818	5.0759
C4	2.5874	1.2067	3.7941		5.0759	1.2818
F5	2.4885	3.8692	1.2818	5.0759		6.3576
F6	3.8692	2.4885	5.0759	1.2818	6.3576

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)/aug-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: QCISD(T)/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)