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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	-550.799825
Energy at 298.15K
HF Energy	-549.143230
Nuclear repulsion energy	353.204429

Atom	x (Å)	y (Å)
C1	0.000	1.019
C2	1.019	0.000
C3	0.000	-1.019
C4	-1.019	0.000
F5	0.000	2.330
F6	2.330	0.000
F7	0.000	-2.330
F8	-2.330	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4405	2.0371	1.4405	1.3114	2.5429	3.3486	2.5429
C2	1.4405		1.4405	2.0371	2.5429	1.3114	2.5429	3.3486
C3	2.0371	1.4405		1.4405	3.3486	2.5429	1.3114	2.5429
C4	1.4405	2.0371	1.4405		2.5429	3.3486	2.5429	1.3114
F5	1.3114	2.5429	3.3486	2.5429		3.2951	4.6600	3.2951
F6	2.5429	1.3114	2.5429	3.3486	3.2951		3.2951	4.6600
F7	3.3486	2.5429	1.3114	2.5429	4.6600	3.2951		3.2951
F8	2.5429	3.3486	2.5429	1.3114	3.2951	4.6600	3.2951

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-pVTZ

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	-550.890902
Energy at 298.15K	-550.890965
HF Energy	-549.213436
Nuclear repulsion energy	354.709766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	1798	1753
2	A_g	1202	1171
3	A_g	729	710
4	A_g	347	338
5	A_g	199	194
6	A_u	1339	1305
7	A_u	931	908
8	A_u	593	578
9	A_u	247	241
10	A_u	150	146
11	B_g	1358	1324
12	B_g	764	745
13	B_g	494	481
14	B_g	409	399
15	B_u	1758	1714
16	B_u	992	967
17	B_u	309	301
18	B_u	170	166

Atom	x (Å)	y (Å)	z (Å)
C1	0.135	0.760	0.672
C2	-0.135	-0.760	0.672
C3	-0.135	-0.760	-0.672
C4	0.135	0.760	-0.672
F5	-0.135	1.669	1.586
F6	0.135	-1.669	1.586
F7	0.135	-1.669	-1.586
F8	-0.135	1.669	-1.586

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5444	2.0480	1.3449	1.3172	2.5959	3.3175	2.4500
C2	1.5444		1.3449	2.0480	2.5959	1.3172	2.4500	3.3175
C3	2.0480	1.3449		1.5444	3.3175	2.4500	1.3172	2.5959
C4	1.3449	2.0480	1.5444		2.4500	3.3175	2.5959	1.3172
F5	1.3172	2.5959	3.3175	2.4500		3.3497	4.6139	3.1730
F6	2.5959	1.3172	2.4500	3.3175	3.3497		3.1730	4.6139
F7	3.3175	2.4500	1.3172	2.5959	4.6139	3.1730		3.3497
F8	2.4500	3.3175	2.5959	1.3172	3.1730	4.6139	3.3497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	130.058
C1	C4	C3	90.000	C1	C4	F8	133.942
C2	C1	C4	90.000	C2	C1	F5	130.058
C2	C3	C4	90.000	C2	C3	F7	133.942
C3	C2	F6	133.942	C3	C4	F8	130.058
C4	C1	F5	133.942	C4	C3	F7	130.058

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

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

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)