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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D4H	¹A_1G
1	2	no	C2H	¹A_G

	hartrees
Energy at 0K	-551.019972
Energy at 298.15K	-551.013345
HF Energy	-548.939662
Nuclear repulsion energy	358.743655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1902	1902	0.00
2	A_g	1570	1570	0.00
3	A_g	714	714	0.00
4	A_g	628	628	0.00
5	A_g	666i	666i	0.00
6	A_u	1619	1619	1099.76
7	A_u	1062	1062	29.44
8	A_u	271	271	7.56
9	B_g	827	827	0.00
10	B_g	742	742	0.00
11	B_g	239	239	0.00
12	B_g	5813i	5813i	0.00
13	B_u	1837	1837	8.04
14	B_u	1049	1049	403.61
15	B_u	726	726	159.01
16	B_u	318	318	1.27
17	B_u	154	154	0.00
18	B_u	238i	238i	22.98

Atom	y (Å)	z (Å)
C1	0.956	0.000
C2	0.000	1.042
C3	-0.956	0.000
C4	0.000	-1.042
F5	2.261	0.000
F6	0.000	2.393
F7	-2.261	0.000
F8	0.000	-2.393

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4137	1.9115	1.4137	1.3055	2.5766	3.2170	2.5766
C2	1.4137		1.4137	2.0834	2.4897	1.3511	2.4897	3.4345
C3	1.9115	1.4137		1.4137	3.2170	2.5766	1.3055	2.5766
C4	1.4137	2.0834	1.4137		2.4897	3.4345	2.4897	1.3511
F5	1.3055	2.4897	3.2170	2.4897		3.2922	4.5225	3.2922
F6	2.5766	1.3511	2.5766	3.4345	3.2922		3.2922	4.7856
F7	3.2170	2.4897	1.3055	2.4897	4.5225	3.2922		3.2922
F8	2.5766	3.4345	2.5766	1.3511	3.2922	4.7856	3.2922

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

	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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	85.072	C1	C2	F6	137.464
C1	C4	C3	85.072	C1	C4	F8	137.464
C2	C1	C4	94.928	C2	C1	F5	132.536
C2	C3	C4	94.928	C2	C3	F7	132.536
C3	C2	F6	137.464	C3	C4	F8	137.464
C4	C1	F5	132.536	C4	C3	F7	132.536

	hartrees
Energy at 0K	-551.016257
Energy at 298.15K	-551.017006
HF Energy	-548.999616
Nuclear repulsion energy	356.628733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2094	2094	0.00
2	A_g	1378	1378	0.00
3	A_g	691	691	0.00
4	A_g	242	242	0.00
5	A_g	185	185	0.00
6	A_u	1470	1470	527.56
7	A_u	1021	1021	97.53
8	A_u	739	739	0.00
9	A_u	243	243	0.31
10	A_u	182	182	0.00
11	B_g	1516	1516	0.00
12	B_g	824	824	0.00
13	B_g	597	597	0.00
14	B_g	513	513	0.00
15	B_u	2099	2099	94.76
16	B_u	1062	1062	232.72
17	B_u	329	329	11.80
18	B_u	242	242	2.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	0.758	0.652
C2	-0.117	-0.758	0.652
C3	-0.117	-0.758	-0.652
C4	0.117	0.758	-0.652
F5	-0.117	1.654	1.569
F6	0.117	-1.654	1.569
F7	0.117	-1.654	-1.569
F8	-0.117	1.654	-1.569

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5344	2.0136	1.3038	1.3028	2.5804	3.2787	2.4060
C2	1.5344		1.3038	2.0136	2.5804	1.3028	2.4060	3.2787
C3	2.0136	1.3038		1.5344	3.2787	2.4060	1.3028	2.5804
C4	1.3038	2.0136	1.5344		2.4060	3.2787	2.5804	1.3028
F5	1.3028	2.5804	3.2787	2.4060		3.3154	4.5651	3.1382
F6	2.5804	1.3028	2.4060	3.2787	3.3154		3.1382	4.5651
F7	3.2787	2.4060	1.3028	2.5804	4.5651	3.1382		3.3154
F8	2.4060	3.2787	2.5804	1.3028	3.1382	4.5651	3.3154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	130.686
C1	C4	C3	90.000	C1	C4	F8	134.748
C2	C1	C4	90.000	C2	C1	F5	130.686
C2	C3	C4	90.000	C2	C3	F7	134.748
C3	C2	F6	134.748	C3	C4	F8	130.686
C4	C1	F5	134.748	C4	C3	F7	130.686

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)