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	hartrees
Energy at 0K	-351.668550
Energy at 298.15K
HF Energy	-351.668550
Nuclear repulsion energy	165.714532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2387	2387	0.00	632.76	0.23	0.38
2	Σ_g	1426	1426	0.00	50.40	0.44	0.61
3	Σ_g	557	557	0.00	14.33	0.16	0.28
4	Σ_u	2296	2296	385.75	0.00	0.00	0.00
5	Σ_u	1067	1067	352.97	0.00	0.00	0.00
6	Π_g	478	478	0.00	14.85	0.75	0.86
6	Π_g	478	478	0.00	14.85	0.75	0.86
7	Π_g	292	292	0.00	14.69	0.75	0.86
7	Π_g	292	292	0.00	14.69	0.75	0.86
8	Π_u	342	342	0.29	0.00	0.00	0.00
8	Π_u	342	342	0.29	0.00	0.00	0.00
9	Π_u	109	109	0.81	0.00	0.00	0.00
9	Π_u	109	109	0.81	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.680
C2	0.000	0.000	-0.680
C3	0.000	0.000	1.893
C4	0.000	0.000	-1.893
F5	0.000	0.000	3.173
F6	0.000	0.000	-3.173

	C1	C2	C3	C4	F5	F6
C1		1.3610	1.2120	2.5730	2.4923	3.8533
C2	1.3610		2.5730	1.2120	3.8533	2.4923
C3	1.2120	2.5730		3.7850	1.2803	5.0653
C4	2.5730	1.2120	3.7850		5.0653	1.2803
F5	2.4923	3.8533	1.2803	5.0653		6.3456
F6	3.8533	2.4923	5.0653	1.2803	6.3456

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: PBEPBEultrafine/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	C	-0.302
2	C	-0.302
3	C	0.662
4	C	0.662
5	F	-0.360
6	F	-0.360

<r²>	248.685
(<r²>)^1/2	15.770

All results from a given calculation for C4F2 (difluorobutadiyne)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)