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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	-550.097932
Energy at 298.15K
HF Energy	-548.928045
Nuclear repulsion energy	352.873671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1725	1632	0.00
2	A_1g	633	599	0.00
3	A_2g	906	858	0.00
4	A_2u	471	445	95.79
5	B_1g	1380	1306	0.00
6	B_1g	534	506	0.00
7	B_2g	259	245	0.00
8	B_2g	3271i	3096i	0.00
9	B_2u	537	508	0.00
10	B_2u	169	160	0.00
11	E_g	706	668	0.00
11	E_g	706	668	0.00
12	E_u	1574	1490	242.43
12	E_u	1574	1490	242.43
13	E_u	1003	950	694.82
13	E_u	1003	950	694.82
14	E_u	313	296	26.95
14	E_u	313	296	26.95

Atom	x (Å)	y (Å)
C1	0.000	1.012
C2	1.012	0.000
C3	0.000	-1.012
C4	-1.012	0.000
F5	0.000	2.334
F6	2.334	0.000
F7	0.000	-2.334
F8	-2.334	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4316	2.0247	1.4316	1.3215	2.5439	3.3462	2.5439
C2	1.4316		1.4316	2.0247	2.5439	1.3215	2.5439	3.3462
C3	2.0247	1.4316		1.4316	3.3462	2.5439	1.3215	2.5439
C4	1.4316	2.0247	1.4316		2.5439	3.3462	2.5439	1.3215
F5	1.3215	2.5439	3.3462	2.5439		3.3005	4.6677	3.3005
F6	2.5439	1.3215	2.5439	3.3462	3.3005		3.3005	4.6677
F7	3.3462	2.5439	1.3215	2.5439	4.6677	3.3005		3.3005
F8	2.5439	3.3462	2.5439	1.3215	3.3005	4.6677	3.3005

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

using model chemistry: CCD/6-31G*

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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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	-550.195297
Energy at 298.15K	-550.195301
HF Energy	-549.001423
Nuclear repulsion energy	352.682292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1892	1791	0.00
2	A_g	1264	1197	0.00
3	A_g	709	671	0.00
4	A_g	293	278	0.00
5	A_g	180	170	0.00
6	A_u	1381	1307	404.93
7	A_u	950	899	64.57
8	A_u	554	525	42.09
9	A_u	240	227	0.26
10	A_u	156	148	0.02
11	B_g	1404	1329	0.00
12	B_g	769	728	0.00
13	B_g	515	487	0.00
14	B_g	475	449	0.00
15	B_u	1876	1776	136.39
16	B_u	1008	954	176.27
17	B_u	308	292	7.55
18	B_u	187	177	2.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.109	0.770	0.667
C2	-0.109	-0.770	0.667
C3	-0.109	-0.770	-0.667
C4	0.109	0.770	-0.667
F5	-0.109	1.670	1.616
F6	0.109	-1.670	1.616
F7	0.109	-1.670	-1.616
F8	-0.109	1.670	-1.616

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5545	2.0481	1.3335	1.3265	2.6180	3.3411	2.4634
C2	1.5545		1.3335	2.0481	2.6180	1.3265	2.4634	3.3411
C3	2.0481	1.3335		1.5545	3.3411	2.4634	1.3265	2.6180
C4	1.3335	2.0481	1.5545		2.4634	3.3411	2.6180	1.3265
F5	1.3265	2.6180	3.3411	2.4634		3.3481	4.6530	3.2311
F6	2.6180	1.3265	2.4634	3.3411	3.3481		3.2311	4.6530
F7	3.3411	2.4634	1.3265	2.6180	4.6530	3.2311		3.3481
F8	2.4634	3.3411	2.6180	1.3265	3.2311	4.6530	3.3481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	130.488
C1	C4	C3	90.000	C1	C4	F8	135.663
C2	C1	C4	90.000	C2	C1	F5	130.488
C2	C3	C4	90.000	C2	C3	F7	135.663
C3	C2	F6	135.663	C3	C4	F8	130.488
C4	C1	F5	135.663	C4	C3	F7	130.488

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: CCD/6-31G*

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)