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

	hartrees
Energy at 0K	-546.749715
Energy at 298.15K
HF Energy	-545.935685
Nuclear repulsion energy	346.869664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1797	1719	0.00
2	A_1g	667	638	0.00
3	A_2g	578	553	0.00
4	A_2u	333i	319i	101.95
5	B_1g	1563	1495	0.00
6	B_1g	617	590	0.00
7	B_2g	181	173	0.00
8	B_2g	3137i	3001i	0.00
9	B_2u	415	397	0.00
10	B_2u	173i	165i	0.00
11	E_g	621i	594i	0.00
11	E_g	621i	594i	0.00
12	E_u	1614	1543	57.68
12	E_u	1614	1543	57.68
13	E_u	922	882	0.15
13	E_u	922	882	0.15
14	E_u	204	195	15.67
14	E_u	204	195	15.67

Atom	x (Å)	y (Å)
C1	0.000	1.028
C2	1.028	0.000
C3	0.000	-1.028
C4	-1.028	0.000
F5	0.000	2.375
F6	2.375	0.000
F7	0.000	-2.375
F8	-2.375	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4534	2.0554	1.4534	1.3470	2.5875	3.4024	2.5875
C2	1.4534		1.4534	2.0554	2.5875	1.3470	2.5875	3.4024
C3	2.0554	1.4534		1.4534	3.4024	2.5875	1.3470	2.5875
C4	1.4534	2.0554	1.4534		2.5875	3.4024	2.5875	1.3470
F5	1.3470	2.5875	3.4024	2.5875		3.3583	4.7494	3.3583
F6	2.5875	1.3470	2.5875	3.4024	3.3583		3.3583	4.7494
F7	3.4024	2.5875	1.3470	2.5875	4.7494	3.3583		3.3583
F8	2.5875	3.4024	2.5875	1.3470	3.3583	4.7494	3.3583

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

using model chemistry: CCD/3-21G*

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	90.000	C1	C2	F6	135.000
C1	C4	C3	90.000	C1	C4	F8	135.000
C2	C1	C4	90.000	C2	C1	F5	135.000
C2	C3	C4	90.000	C2	C3	F7	135.000
C3	C2	F6	135.000	C3	C4	F8	135.000
C4	C1	F5	135.000	C4	C3	F7	135.000

	hartrees
Energy at 0K	-546.864255
Energy at 298.15K	-546.864224
HF Energy	-546.016925
Nuclear repulsion energy	344.111302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1873	1792	0.00
2	A_g	1169	1118	0.00
3	A_g	597	571	0.00
4	A_g	260	248	0.00
5	A_g	221	211	0.00
6	A_u	1335	1277	209.25
7	A_u	871	833	24.02
8	A_u	586	560	0.00
9	A_u	198	190	0.64
10	A_u	162	155	0.00
11	B_g	1443	1380	0.00
12	B_g	766	733	0.00
13	B_g	511	489	0.00
14	B_g	493	471	0.00
15	B_u	1842	1762	37.43
16	B_u	972	930	116.48
17	B_u	291	278	8.80
18	B_u	230	220	1.87

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.812	0.669
C2	0.000	-0.812	0.669
C3	0.000	-0.812	-0.669
C4	-0.000	0.812	-0.669
F5	0.000	1.710	1.676
F6	-0.000	-1.710	1.676
F7	-0.000	-1.710	-1.676
F8	0.000	1.710	-1.676

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.6232	2.1031	1.3372	1.3498	2.7157	3.4433	2.5107
C2	1.6232		1.3372	2.1031	2.7157	1.3498	2.5107	3.4433
C3	2.1031	1.3372		1.6232	3.4433	2.5107	1.3498	2.7157
C4	1.3372	2.1031	1.6232		2.5107	3.4433	2.7157	1.3498
F5	1.3498	2.7157	3.4433	2.5107		3.4210	4.7889	3.3513
F6	2.7157	1.3498	2.5107	3.4433	3.4210		3.3513	4.7889
F7	3.4433	2.5107	1.3498	2.7157	4.7889	3.3513		3.4210
F8	2.5107	3.4433	2.7157	1.3498	3.3513	4.7889	3.4210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	131.753
C1	C4	C3	90.000	C1	C4	F8	138.247
C2	C1	C4	90.000	C2	C1	F5	131.753
C2	C3	C4	90.000	C2	C3	F7	138.247
C3	C2	F6	138.247	C3	C4	F8	131.753
C4	C1	F5	138.247	C4	C3	F7	131.753

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: CCD/3-21G*

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)