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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	-550.259533
Energy at 298.15K
HF Energy	-548.963397
Nuclear repulsion energy	350.485430

Atom	x (Å)	y (Å)
C1	0.000	1.026
C2	1.026	0.000
C3	0.000	-1.026
C4	-1.026	0.000
F5	0.000	2.348
F6	2.348	0.000
F7	0.000	-2.348
F8	-2.348	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4511	2.0522	1.4511	1.3221	2.5626	3.3742	2.5626
C2	1.4511		1.4511	2.0522	2.5626	1.3221	2.5626	3.3742
C3	2.0522	1.4511		1.4511	3.3742	2.5626	1.3221	2.5626
C4	1.4511	2.0522	1.4511		2.5626	3.3742	2.5626	1.3221
F5	1.3221	2.5626	3.3742	2.5626		3.3208	4.6963	3.3208
F6	2.5626	1.3221	2.5626	3.3742	3.3208		3.3208	4.6963
F7	3.3742	2.5626	1.3221	2.5626	4.6963	3.3208		3.3208
F8	2.5626	3.3742	2.5626	1.3221	3.3208	4.6963	3.3208

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: CCSD(T)/cc-pVDZ

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	-550.349443
Energy at 298.15K	-550.349335
HF Energy	-549.032616
Nuclear repulsion energy	350.798596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	1809	1771
2	A_g	1195	1170
3	A_g	687	673
4	A_g	292	286
5	A_g	173	169
6	A_u	1337	1309
7	A_u	917	897
8	A_u	558	547
9	A_u	234	229
10	A_u	153	149
11	B_g	1363	1334
12	B_g	751	735
13	B_g	488	478
14	B_g	410	401
15	B_u	1783	1745
16	B_u	971	950
17	B_u	301	295
18	B_u	184	180

Atom	x (Å)	y (Å)	z (Å)
C1	0.110	0.775	0.677
C2	-0.110	-0.775	0.677
C3	-0.110	-0.775	-0.677
C4	0.110	0.775	-0.677
F5	-0.110	1.675	1.627
F6	0.110	-1.675	1.627
F7	0.110	-1.675	-1.627
F8	-0.110	1.675	-1.627

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5648	2.0697	1.3546	1.3267	2.6268	3.3627	2.4834
C2	1.5648		1.3546	2.0697	2.6268	1.3267	2.4834	3.3627
C3	2.0697	1.3546		1.5648	3.3627	2.4834	1.3267	2.6268
C4	1.3546	2.0697	1.5648		2.4834	3.3627	2.6268	1.3267
F5	1.3267	2.6268	3.3627	2.4834		3.3565	4.6746	3.2536
F6	2.6268	1.3267	2.4834	3.3627	3.3565		3.2536	4.6746
F7	3.3627	2.4834	1.3267	2.6268	4.6746	3.2536		3.3565
F8	2.4834	3.3627	2.6268	1.3267	3.2536	4.6746	3.3565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	130.407
C1	C4	C3	90.000	C1	C4	F8	135.698
C2	C1	C4	90.000	C2	C1	F5	130.407
C2	C3	C4	90.000	C2	C3	F7	135.698
C3	C2	F6	135.698	C3	C4	F8	130.407
C4	C1	F5	135.698	C4	C3	F7	130.407

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: CCSD(T)/cc-pVDZ

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)