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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	-550.732787
Energy at 298.15K
HF Energy	-549.145125
Nuclear repulsion energy	354.823128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1854	1745	0.00
2	A_1g	704	662	0.00
3	A_2g	659	620	0.00
4	A_2u	395i	372i	81.31
5	B_1g	1550	1459	0.00
6	B_1g	627	590	0.00
7	B_2g	2425	2282	0.00
8	B_2g	176	166	0.00
9	B_2u	386	363	0.00
10	B_2u	244i	230i	0.00
11	E_g	844i	795i	0.00
11	E_g	844i	795i	0.00
12	E_u	1682	1583	166.44
12	E_u	1682	1583	166.44
13	E_u	969	912	7.75
13	E_u	969	912	7.75
14	E_u	205	193	17.05
14	E_u	205	193	17.05

Atom	x (Å)	y (Å)
C1	0.000	1.013
C2	1.013	0.000
C3	0.000	-1.013
C4	-1.013	0.000
F5	0.000	2.320
F6	2.320	0.000
F7	0.000	-2.320
F8	-2.320	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4326	2.0260	1.4326	1.3067	2.5312	3.3327	2.5312
C2	1.4326		1.4326	2.0260	2.5312	1.3067	2.5312	3.3327
C3	2.0260	1.4326		1.4326	3.3327	2.5312	1.3067	2.5312
C4	1.4326	2.0260	1.4326		2.5312	3.3327	2.5312	1.3067
F5	1.3067	2.5312	3.3327	2.5312		3.2805	4.6394	3.2805
F6	2.5312	1.3067	2.5312	3.3327	3.2805		3.2805	4.6394
F7	3.3327	2.5312	1.3067	2.5312	4.6394	3.2805		3.2805
F8	2.5312	3.3327	2.5312	1.3067	3.2805	4.6394	3.2805

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

using model chemistry: CCSD/cc-pVTZ

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	-550.822125
Energy at 298.15K
HF Energy	-549.217927
Nuclear repulsion energy	355.333653

Atom	x (Å)	y (Å)	z (Å)
C1	0.115	0.767	0.665
C2	-0.115	-0.767	0.665
C3	-0.115	-0.767	-0.665
C4	0.115	0.767	-0.665
F5	-0.115	1.659	1.599
F6	0.115	-1.659	1.599
F7	0.115	-1.659	-1.599
F8	-0.115	1.659	-1.599

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5516	2.0438	1.3302	1.3114	2.6001	3.3187	2.4439
C2	1.5516		1.3302	2.0438	2.6001	1.3114	2.4439	3.3187
C3	2.0438	1.3302		1.5516	3.3187	2.4439	1.3114	2.6001
C4	1.3302	2.0438	1.5516		2.4439	3.3187	2.6001	1.3114
F5	1.3114	2.6001	3.3187	2.4439		3.3268	4.6141	3.1972
F6	2.6001	1.3114	2.4439	3.3187	3.3268		3.1972	4.6141
F7	3.3187	2.4439	1.3114	2.6001	4.6141	3.1972		3.3268
F8	2.4439	3.3187	2.6001	1.3114	3.1972	4.6141	3.3268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	130.322
C1	C4	C3	90.000	C1	C4	F8	135.383
C2	C1	C4	90.000	C2	C1	F5	130.322
C2	C3	C4	90.000	C2	C3	F7	135.383
C3	C2	F6	135.383	C3	C4	F8	130.322
C4	C1	F5	135.383	C4	C3	F7	130.322

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: CCSD/cc-pVTZ

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)