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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	-550.120910
Energy at 298.15K
HF Energy	-548.926806
Nuclear repulsion energy	351.871578

Atom	x (Å)	y (Å)
C1	0.000	1.015
C2	1.015	0.000
C3	0.000	-1.015
C4	-1.015	0.000
F5	0.000	2.340
F6	2.340	0.000
F7	0.000	-2.340
F8	-2.340	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4360	2.0309	1.4360	1.3250	2.5512	3.3559	2.5512
C2	1.4360		1.4360	2.0309	2.5512	1.3250	2.5512	3.3559
C3	2.0309	1.4360		1.4360	3.3559	2.5512	1.3250	2.5512
C4	1.4360	2.0309	1.4360		2.5512	3.3559	2.5512	1.3250
F5	1.3250	2.5512	3.3559	2.5512		3.3099	4.6809	3.3099
F6	2.5512	1.3250	2.5512	3.3559	3.3099		3.3099	4.6809
F7	3.3559	2.5512	1.3250	2.5512	4.6809	3.3099		3.3099
F8	2.5512	3.3559	2.5512	1.3250	3.3099	4.6809	3.3099

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

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

using model chemistry: QCISD/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-550.214145
Energy at 298.15K	-550.214044
HF Energy	-549.000119
Nuclear repulsion energy	352.249184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1869	1780	0.00
2	A_g	1250	1190	0.00
3	A_g	707	674	0.00
4	A_g	300	286	0.00
5	A_g	182	173	0.00
6	A_u	1365	1299	411.63
7	A_u	942	897	63.63
8	A_u	540	514	51.54
9	A_u	239	227	0.16
10	A_u	155	147	0.02
11	B_g	1385	1319	0.00
12	B_g	760	724	0.00
13	B_g	490	466	0.00
14	B_g	403	384	0.00
15	B_u	1852	1763	137.60
16	B_u	996	949	173.56
17	B_u	306	291	6.85
18	B_u	184	175	2.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.114	0.769	0.668
C2	-0.114	-0.769	0.668
C3	-0.114	-0.769	-0.668
C4	0.114	0.769	-0.668
F5	-0.114	1.673	1.616
F6	0.114	-1.673	1.616
F7	0.114	-1.673	-1.616
F8	-0.114	1.673	-1.616

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5539	2.0496	1.3366	1.3294	2.6188	3.3434	2.4673
C2	1.5539		1.3366	2.0496	2.6188	1.3294	2.4673	3.3434
C3	2.0496	1.3366		1.5539	3.3434	2.4673	1.3294	2.6188
C4	1.3366	2.0496	1.5539		2.4673	3.3434	2.6188	1.3294
F5	1.3294	2.6188	3.3434	2.4673		3.3530	4.6573	3.2323
F6	2.6188	1.3294	2.4673	3.3434	3.3530		3.2323	4.6573
F7	3.3434	2.4673	1.3294	2.6188	4.6573	3.2323		3.3530
F8	2.4673	3.3434	2.6188	1.3294	3.2323	4.6573	3.3530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	130.370
C1	C4	C3	90.000	C1	C4	F8	135.475
C2	C1	C4	90.000	C2	C1	F5	130.370
C2	C3	C4	90.000	C2	C3	F7	135.475
C3	C2	F6	135.475	C3	C4	F8	130.370
C4	C1	F5	135.475	C4	C3	F7	130.370

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)