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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	-549.875751
Energy at 298.15K
HF Energy	-548.930560
Nuclear repulsion energy	356.076245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1941	1793	0.00
2	A_1g	736	680	0.00
3	A_2g	651	602	0.00
4	A_2u	403i	372i	93.08
5	B_1g	1617	1494	0.00
6	B_1g	646	597	0.00
7	B_2g	530	490	0.00
8	B_2g	167	154	0.00
9	B_2u	339	313	0.00
10	B_2u	298i	275i	0.00
11	E_g	797i	736i	0.00
11	E_g	797i	736i	0.00
12	E_u	1765	1630	138.65
12	E_u	1765	1630	138.65
13	E_u	1007	930	3.86
13	E_u	1007	930	3.86
14	E_u	204	189	20.61
14	E_u	204	189	20.61

Atom	x (Å)	y (Å)
C1	0.000	1.004
C2	1.004	0.000
C3	0.000	-1.004
C4	-1.004	0.000
F5	0.000	2.313
F6	2.313	0.000
F7	0.000	-2.313
F8	-2.313	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4204	2.0087	1.4204	1.3083	2.5213	3.3169	2.5213
C2	1.4204		1.4204	2.0087	2.5213	1.3083	2.5213	3.3169
C3	2.0087	1.4204		1.4204	3.3169	2.5213	1.3083	2.5213
C4	1.4204	2.0087	1.4204		2.5213	3.3169	2.5213	1.3083
F5	1.3083	2.5213	3.3169	2.5213		3.2705	4.6252	3.2705
F6	2.5213	1.3083	2.5213	3.3169	3.2705		3.2705	4.6252
F7	3.3169	2.5213	1.3083	2.5213	4.6252	3.2705		3.2705
F8	2.5213	3.3169	2.5213	1.3083	3.2705	4.6252	3.2705

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

using model chemistry: CID/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	-549.961253
Energy at 298.15K	-549.961206
HF Energy	-549.007801
Nuclear repulsion energy	354.722672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2035	1880	0.00
2	A_g	1348	1245	0.00
3	A_g	688	635	0.00
4	A_g	241	223	0.00
5	A_g	91	84	0.00
6	A_u	1444	1333	466.35
7	A_u	996	920	68.28
8	A_u	596	551	10.72
9	A_u	238	219	0.27
10	A_u	172	159	0.01
11	B_g	1480	1367	0.00
12	B_g	802	741	0.00
13	B_g	524	484	0.00
14	B_g	499	461	0.00
15	B_u	2035	1880	99.24
16	B_u	1044	964	190.38
17	B_u	319	294	9.56
18	B_u	218	202	1.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.043	0.781	0.655
C2	-0.043	-0.781	0.655
C3	-0.043	-0.781	-0.655
C4	0.043	0.781	-0.655
F5	-0.043	1.643	1.637
F6	0.043	-1.643	1.637
F7	0.043	-1.643	-1.637
F8	-0.043	1.643	-1.637

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5644	2.0401	1.3094	1.3100	2.6157	3.3361	2.4503
C2	1.5644		1.3094	2.0401	2.6157	1.3100	2.4503	3.3361
C3	2.0401	1.3094		1.5644	3.3361	2.4503	1.3100	2.6157
C4	1.3094	2.0401	1.5644		2.4503	3.3361	2.6157	1.3100
F5	1.3100	2.6157	3.3361	2.4503		3.2874	4.6400	3.2746
F6	2.6157	1.3100	2.4503	3.3361	3.2874		3.2746	4.6400
F7	3.3361	2.4503	1.3100	2.6157	4.6400	3.2746		3.2874
F8	2.4503	3.3361	2.6157	1.3100	3.2746	4.6400	3.2874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	130.804
C1	C4	C3	90.000	C1	C4	F8	138.595
C2	C1	C4	90.000	C2	C1	F5	130.804
C2	C3	C4	90.000	C2	C3	F7	138.595
C3	C2	F6	138.595	C3	C4	F8	130.804
C4	C1	F5	138.595	C4	C3	F7	130.804

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)