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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	-550.111751
Energy at 298.15K
HF Energy	-548.943077
Nuclear repulsion energy	352.835124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1772	1671	0.00
2	A_g	1444	1362	0.00
3	A_g	663	625	0.00
4	A_g	579	546	0.00
5	B_1g	675	636	0.00
6	B_1u	1749	1650	3.47
7	B_1u	987	931	292.77
8	B_1u	296	279	1.45
9	B_2g	746i	703i	0.00
10	B_2u	1541	1454	872.22
11	B_2u	998	942	48.26
12	B_2u	245	231	3.41
13	B_3g	760	716	0.00
14	B_3g	215	202	0.00
15	B_3g	15341i	14467i	0.00
16	B_3u	516	487	68.84
17	B_3u	128	121	0.03
18	B_3u	358i	337i	43.85

Atom	y (Å)	z (Å)
C1	0.000	1.059
C2	0.955	0.000
C3	0.000	-1.059
C4	-0.955	0.000
F5	0.000	2.427
F6	2.278	0.000
F7	0.000	-2.427
F8	-2.278	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4262	2.1184	1.4262	1.3682	2.5126	3.4866	2.5126
C2	1.4262		1.4262	1.9101	2.6085	1.3234	2.6085	3.2335
C3	2.1184	1.4262		1.4262	3.4866	2.5126	1.3682	2.5126
C4	1.4262	1.9101	1.4262		2.6085	3.2335	2.6085	1.3234
F5	1.3682	2.6085	3.4866	2.6085		3.3292	4.8548	3.3292
F6	2.5126	1.3234	2.5126	3.2335	3.3292		3.3292	4.5569
F7	3.4866	2.6085	1.3682	2.6085	4.8548	3.3292		3.3292
F8	2.5126	3.2335	2.5126	1.3234	3.3292	4.5569	3.3292

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

using model chemistry: MP2/6-31G*

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	95.921	C1	C2	F6	132.039
C1	C4	C3	95.921	C1	C4	F8	132.039
C2	C1	C4	84.079	C2	C1	F5	137.961
C2	C3	C4	84.079	C2	C3	F7	137.961
C3	C2	F6	132.039	C3	C4	F8	132.039
C4	C1	F5	137.961	C4	C3	F7	137.961

	hartrees
Energy at 0K	-550.190957
Energy at 298.15K	-550.190936
HF Energy	-548.996903
Nuclear repulsion energy	353.050981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1816	1713	0.00
2	A_g	1235	1164	0.00
3	A_g	732	690	0.00
4	A_g	339	320	0.00
5	A_g	190	180	0.00
6	A_u	1340	1264	445.42
7	A_u	932	879	57.40
8	A_u	547	516	67.14
9	A_u	246	232	0.11
10	A_u	150	141	0.00
11	B_g	1351	1274	0.00
12	B_g	755	712	0.00
13	B_g	488	460	0.00
14	B_g	440	415	0.00
15	B_u	1778	1677	189.41
16	B_u	991	935	173.16
17	B_u	308	291	5.64
18	B_u	171	161	2.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.135	0.758	0.673
C2	-0.135	-0.758	0.673
C3	-0.135	-0.758	-0.673
C4	0.135	0.758	-0.673
F5	-0.135	1.676	1.597
F6	0.135	-1.676	1.597
F7	0.135	-1.676	-1.597
F8	-0.135	1.676	-1.597

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5390	2.0448	1.3463	1.3308	2.6031	3.3281	2.4640
C2	1.5390		1.3463	2.0448	2.6031	1.3308	2.4640	3.3281
C3	2.0448	1.3463		1.5390	3.3281	2.4640	1.3308	2.6031
C4	1.3463	2.0448	1.5390		2.4640	3.3281	2.6031	1.3308
F5	1.3308	2.6031	3.3281	2.4640		3.3631	4.6383	3.1943
F6	2.6031	1.3308	2.4640	3.3281	3.3631		3.1943	4.6383
F7	3.3281	2.4640	1.3308	2.6031	4.6383	3.1943		3.3631
F8	2.4640	3.3281	2.6031	1.3308	3.1943	4.6383	3.3631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	130.065
C1	C4	C3	90.000	C1	C4	F8	133.974
C2	C1	C4	90.000	C2	C1	F5	130.065
C2	C3	C4	90.000	C2	C3	F7	133.974
C3	C2	F6	133.974	C3	C4	F8	130.065
C4	C1	F5	133.974	C4	C3	F7	130.065

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: MP2/6-31G*

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)