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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	-550.414105
Energy at 298.15K
HF Energy	-549.091029
Nuclear repulsion energy	354.130434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1768	1680	0.00
2	A_g	1432	1361	0.00
3	A_g	660	628	0.00
4	A_g	579	551	0.00
5	B_1g	698	664	0.00
6	B_1u	1727	1641	1.83
7	B_1u	979	931	332.03
8	B_1u	296	281	1.67
9	B_2g	737i	701i	0.00
10	B_2u	1529	1453	953.30
11	B_2u	998	949	54.16
12	B_2u	246	234	3.55
13	B_3g	763	725	0.00
14	B_3g	214	203	0.00
15	B_3g	11979i	11384i	0.00
16	B_3u	584	555	79.57
17	B_3u	134	128	0.00
18	B_3u	286i	272i	34.14

Atom	y (Å)	z (Å)
C1	0.958	0.000
C2	0.000	1.058
C3	-0.958	0.000
C4	0.000	-1.058
F5	2.277	0.000
F6	0.000	2.421
F7	-2.277	0.000
F8	0.000	-2.421

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4275	1.9166	1.4275	1.3188	2.6035	3.2353	2.6035
C2	1.4275		1.4275	2.1160	2.5108	1.3627	2.5108	3.4787
C3	1.9166	1.4275		1.4275	3.2353	2.6035	1.3188	2.6035
C4	1.4275	2.1160	1.4275		2.5108	3.4787	2.5108	1.3627
F5	1.3188	2.5108	3.2353	2.5108		3.3234	4.5541	3.3234
F6	2.6035	1.3627	2.6035	3.4787	3.3234		3.3234	4.8414
F7	3.2353	2.5108	1.3188	2.5108	4.5541	3.3234		3.3234
F8	2.6035	3.4787	2.6035	1.3627	3.3234	4.8414	3.3234

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

using model chemistry: MP2/6-311G*

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	84.339	C1	C2	F6	137.831
C1	C4	C3	84.339	C1	C4	F8	137.831
C2	C1	C4	95.661	C2	C1	F5	132.169
C2	C3	C4	95.661	C2	C3	F7	132.169
C3	C2	F6	137.831	C3	C4	F8	137.831
C4	C1	F5	132.169	C4	C3	F7	132.169

	hartrees
Energy at 0K	-550.490390
Energy at 298.15K	-550.490396
HF Energy	-549.145022
Nuclear repulsion energy	354.175939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1813	1723	0.00
2	A_g	1223	1162	0.00
3	A_g	720	684	0.00
4	A_g	328	311	0.00
5	A_g	183	173	0.00
6	A_u	1330	1264	498.59
7	A_u	933	886	60.20
8	A_u	560	532	67.06
9	A_u	245	233	0.12
10	A_u	151	144	0.00
11	B_g	1344	1277	0.00
12	B_g	762	725	0.00
13	B_g	488	464	0.00
14	B_g	459	437	0.00
15	B_u	1768	1680	213.06
16	B_u	984	935	189.23
17	B_u	309	294	5.52
18	B_u	172	163	2.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.134	0.759	0.673
C2	-0.134	-0.759	0.673
C3	-0.134	-0.759	-0.673
C4	0.134	0.759	-0.673
F5	-0.134	1.670	1.591
F6	0.134	-1.670	1.591
F7	0.134	-1.670	-1.591
F8	-0.134	1.670	-1.591

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5413	2.0466	1.3464	1.3209	2.5965	3.3205	2.4553
C2	1.5413		1.3464	2.0466	2.5965	1.3209	2.4553	3.3205
C3	2.0466	1.3464		1.5413	3.3205	2.4553	1.3209	2.5965
C4	1.3464	2.0466	1.5413		2.4553	3.3205	2.5965	1.3209
F5	1.3209	2.5965	3.3205	2.4553		3.3511	4.6208	3.1816
F6	2.5965	1.3209	2.4553	3.3205	3.3511		3.1816	4.6208
F7	3.3205	2.4553	1.3209	2.5965	4.6208	3.1816		3.3511
F8	2.4553	3.3205	2.5965	1.3209	3.1816	4.6208	3.3511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	130.078
C1	C4	C3	90.000	C1	C4	F8	133.999
C2	C1	C4	90.000	C2	C1	F5	130.078
C2	C3	C4	90.000	C2	C3	F7	133.999
C3	C2	F6	133.999	C3	C4	F8	130.078
C4	C1	F5	133.999	C4	C3	F7	130.078

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: MP2/6-311G*

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)