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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	-550.204456
Energy at 298.15K
HF Energy	-548.966427
Nuclear repulsion energy	352.524045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1864	1783	0.00
2	A_1g	705	674	0.00
3	A_2g	560	535	0.00
4	A_2u	380i	363i	82.81
5	B_1g	1548	1481	0.00
6	B_1g	620	593	0.00
7	B_2g	173	165	0.00
8	B_2g	3781i	3618i	0.00
9	B_2u	401	384	0.00
10	B_2u	205i	196i	0.00
11	E_g	762i	729i	0.00
11	E_g	762i	729i	0.00
12	E_u	1693	1620	148.27
12	E_u	1693	1620	148.27
13	E_u	971	929	7.81
13	E_u	971	929	7.81
14	E_u	200	192	19.68
14	E_u	200	192	19.68

Atom	x (Å)	y (Å)
C1	0.000	1.019
C2	1.019	0.000
C3	0.000	-1.019
C4	-1.019	0.000
F5	0.000	2.335
F6	2.335	0.000
F7	0.000	-2.335
F8	-2.335	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4409	2.0377	1.4409	1.3161	2.5476	3.3538	2.5476
C2	1.4409		1.4409	2.0377	2.5476	1.3161	2.5476	3.3538
C3	2.0377	1.4409		1.4409	3.3538	2.5476	1.3161	2.5476
C4	1.4409	2.0377	1.4409		2.5476	3.3538	2.5476	1.3161
F5	1.3161	2.5476	3.3538	2.5476		3.3022	4.6700	3.3022
F6	2.5476	1.3161	2.5476	3.3538	3.3022		3.3022	4.6700
F7	3.3538	2.5476	1.3161	2.5476	4.6700	3.3022		3.3022
F8	2.5476	3.3538	2.5476	1.3161	3.3022	4.6700	3.3022

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

using model chemistry: CCD/cc-pVDZ

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	-550.296817
Energy at 298.15K	-550.296725
HF Energy	-549.038866
Nuclear repulsion energy	351.041462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1909	1827	0.00
2	A_g	1261	1207	0.00
3	A_g	663	634	0.00
4	A_g	240	229	0.00
5	A_g	115	110	0.00
6	A_u	1377	1318	432.58
7	A_u	941	900	66.43
8	A_u	608	581	16.41
9	A_u	228	218	0.26
10	A_u	164	156	0.03
11	B_g	1413	1352	0.00
12	B_g	775	741	0.00
13	B_g	498	476	0.00
14	B_g	494	473	0.00
15	B_u	1898	1816	113.94
16	B_u	991	948	183.61
17	B_u	305	292	7.21
18	B_u	209	200	1.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.062	0.787	0.669
C2	-0.062	-0.787	0.669
C3	-0.062	-0.787	-0.669
C4	0.062	0.787	-0.669
F5	-0.062	1.662	1.649
F6	0.062	-1.662	1.649
F7	0.062	-1.662	-1.649
F8	-0.062	1.662	-1.649

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5787	2.0691	1.3374	1.3197	2.6375	3.3716	2.4804
C2	1.5787		1.3374	2.0691	2.6375	1.3197	2.4804	3.3716
C3	2.0691	1.3374		1.5787	3.3716	2.4804	1.3197	2.6375
C4	1.3374	2.0691	1.5787		2.4804	3.3716	2.6375	1.3197
F5	1.3197	2.6375	3.3716	2.4804		3.3256	4.6837	3.2981
F6	2.6375	1.3197	2.4804	3.3716	3.3256		3.2981	4.6837
F7	3.3716	2.4804	1.3197	2.6375	4.6837	3.2981		3.3256
F8	2.4804	3.3716	2.6375	1.3197	3.2981	4.6837	3.3256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	130.794
C1	C4	C3	90.000	C1	C4	F8	137.972
C2	C1	C4	90.000	C2	C1	F5	130.794
C2	C3	C4	90.000	C2	C3	F7	137.972
C3	C2	F6	137.972	C3	C4	F8	130.794
C4	C1	F5	137.972	C4	C3	F7	130.794

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)