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	hartrees
Energy at 0K	-351.133618
Energy at 298.15K
HF Energy	-350.172995
Nuclear repulsion energy	163.206662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2409	2355
2	Σ_g	1383	1353
3	Σ_g	538	526
4	Σ_u	2289	2239
5	Σ_u	1032	1009
6	Π_g	298	291
6	Π_g	298	291
7	Π_g	239i	234i
7	Π_g	239i	234i
8	Π_u	338	330
8	Π_u	338	330
9	Π_u	86	84
9	Π_u	86	84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.698
C2	0.000	0.000	-0.698
C3	0.000	0.000	1.923
C4	0.000	0.000	-1.923
F5	0.000	0.000	3.222
F6	0.000	0.000	-3.222

	C1	C2	C3	C4	F5	F6
C1		1.3951	1.2253	2.6204	2.5244	3.9196
C2	1.3951		2.6204	1.2253	3.9196	2.5244
C3	1.2253	2.6204		3.8457	1.2992	5.1448
C4	2.6204	1.2253	3.8457		5.1448	1.2992
F5	2.5244	3.9196	1.2992	5.1448		6.4440
F6	3.9196	2.5244	5.1448	1.2992	6.4440

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

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)