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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	-551.626192
Energy at 298.15K
HF Energy	-551.626192
Nuclear repulsion energy	352.059614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1896	1829	0.00
2	A_g	1223	1181	0.00
3	A_g	630	608	0.00
4	A_g	220	213	0.00
5	A_u	559	540	0.00
6	A_u	165	159	0.00
7	B_1g	485	468	0.00
8	B_1u	1888	1822	118.69
9	B_1u	978	943	157.12
10	B_1u	304	293	5.94
11	B_2g	142i	137i	0.00
12	B_2u	1326	1279	476.62
13	B_2u	909	877	25.25
14	B_2u	214	207	0.17
15	B_3g	1381	1333	0.00
16	B_3g	745	719	0.00
17	B_3g	471	454	0.00
18	B_3u	211	204	0.03

Atom	x (Å)	y (Å)
C1	0.678	0.748
C2	0.678	-0.748
C3	-0.678	-0.748
C4	-0.678	0.748
F5	1.642	1.687
F6	1.642	-1.687
F7	-1.642	-1.687
F8	-1.642	1.687

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4957	2.0189	1.3560	1.3455	2.6183	3.3628	2.5026
C2	1.4957		1.3560	2.0189	2.6183	1.3455	2.5026	3.3628
C3	2.0189	1.3560		1.4957	3.3628	2.5026	1.3455	2.6183
C4	1.3560	2.0189	1.4957		2.5026	3.3628	2.6183	1.3455
F5	1.3455	2.6183	3.3628	2.5026		3.3733	4.7076	3.2837
F6	2.6183	1.3455	2.5026	3.3628	3.3733		3.2837	4.7076
F7	3.3628	2.5026	1.3455	2.6183	4.7076	3.2837		3.3733
F8	2.5026	3.3628	2.6183	1.3455	3.2837	4.7076	3.3733

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

using model chemistry: TPSSh/6-31G(2df,p)

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	134.246
C1	C4	C3	90.000	C1	C4	F8	135.754
C2	C1	C4	90.000	C2	C1	F5	134.246
C2	C3	C4	90.000	C2	C3	F7	135.754
C3	C2	F6	135.754	C3	C4	F8	134.246
C4	C1	F5	135.754	C4	C3	F7	134.246

	hartrees
Energy at 0K	-551.626753
Energy at 298.15K	-551.626608
HF Energy	-551.626753
Nuclear repulsion energy	353.444780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1865	1800	0.00
2	A_g	1208	1166	0.00
3	A_g	678	654	0.00
4	A_g	268	258	0.00
5	A_g	160	155	0.00
6	A_u	1318	1272	490.80
7	A_u	917	885	28.52
8	A_u	579	558	43.19
9	A_u	228	220	0.01
10	A_u	159	153	0.06
11	B_g	1363	1315	0.00
12	B_g	752	726	0.00
13	B_g	490	473	0.00
14	B_g	391	378	0.00
15	B_u	1841	1777	169.31
16	B_u	984	950	167.69
17	B_u	309	298	4.64
18	B_u	196	190	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.126	0.763	0.668
C2	-0.126	-0.763	0.668
C3	-0.126	-0.763	-0.668
C4	0.126	0.763	-0.668
F5	-0.126	1.671	1.591
F6	0.126	-1.671	1.591
F7	0.126	-1.671	-1.591
F8	-0.126	1.671	-1.591

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5467	2.0438	1.3360	1.3190	2.6029	3.3205	2.4476
C2	1.5467		1.3360	2.0438	2.6029	1.3190	2.4476	3.3205
C3	2.0438	1.3360		1.5467	3.3205	2.4476	1.3190	2.6029
C4	1.3360	2.0438	1.5467		2.4476	3.3205	2.6029	1.3190
F5	1.3190	2.6029	3.3205	2.4476		3.3513	4.6211	3.1817
F6	2.6029	1.3190	2.4476	3.3205	3.3513		3.1817	4.6211
F7	3.3205	2.4476	1.3190	2.6029	4.6211	3.1817		3.3513
F8	2.4476	3.3205	2.6029	1.3190	3.1817	4.6211	3.3513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	130.371
C1	C4	C3	90.000	C1	C4	F8	134.398
C2	C1	C4	90.000	C2	C1	F5	130.371
C2	C3	C4	90.000	C2	C3	F7	134.398
C3	C2	F6	134.398	C3	C4	F8	130.371
C4	C1	F5	134.398	C4	C3	F7	130.371

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)