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	hartrees
Energy at 0K	-352.033296
Energy at 298.15K
HF Energy	-352.033296
Nuclear repulsion energy	166.537194

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	2447	2447	0.00	646.20	0.23	0.37
2	Σ_g	1443	1443	0.00	49.88	0.44	0.61
3	Σ_g	564	564	0.00	11.76	0.14	0.25
4	Σ_u	2351	2351	400.93	0.00	0.00	0.00
5	Σ_u	1086	1086	358.95	0.00	0.00	0.00
6	Π_g	526	526	0.00	17.99	0.75	0.86
6	Π_g	526	526	0.00	17.99	0.75	0.86
7	Π_g	317	317	0.00	11.47	0.75	0.86
7	Π_g	317	317	0.00	11.47	0.75	0.86
8	Π_u	382	382	0.57	0.00	0.00	0.00
8	Π_u	382	382	0.57	0.00	0.00	0.00
9	Π_u	113	113	0.67	0.00	0.00	0.00
9	Π_u	113	113	0.67	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.681
C2	0.000	0.000	-0.681
C3	0.000	0.000	1.882
C4	0.000	0.000	-1.882
F5	0.000	0.000	3.158
F6	0.000	0.000	-3.158

	C1	C2	C3	C4	F5	F6
C1		1.3620	1.2014	2.5634	2.4765	3.8385
C2	1.3620		2.5634	1.2014	3.8385	2.4765
C3	1.2014	2.5634		3.7647	1.2752	5.0399
C4	2.5634	1.2014	3.7647		5.0399	1.2752
F5	2.4765	3.8385	1.2752	5.0399		6.3151
F6	3.8385	2.4765	5.0399	1.2752	6.3151

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: TPSSh/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	-0.384
2	C	-0.384
3	C	0.809
4	C	0.809
5	F	-0.425
6	F	-0.425

<r²>	246.456
(<r²>)^1/2	15.699

All results from a given calculation for C4F2 (difluorobutadiyne)

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

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)