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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	-550.911404
Energy at 298.15K
HF Energy	-549.144823
Nuclear repulsion energy	354.534972

Atom	x (Å)	y (Å)
C1	0.000	1.014
C2	1.014	0.000
C3	0.000	-1.014
C4	-1.014	0.000
F5	0.000	2.322
F6	2.322	0.000
F7	0.000	-2.322
F8	-2.322	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4336	2.0274	1.4336	1.3081	2.5334	3.3354	2.5334
C2	1.4336		1.4336	2.0274	2.5334	1.3081	2.5334	3.3354
C3	2.0274	1.4336		1.4336	3.3354	2.5334	1.3081	2.5334
C4	1.4336	2.0274	1.4336		2.5334	3.3354	2.5334	1.3081
F5	1.3081	2.5334	3.3354	2.5334		3.2835	4.6435	3.2835
F6	2.5334	1.3081	2.5334	3.3354	3.2835		3.2835	4.6435
F7	3.3354	2.5334	1.3081	2.5334	4.6435	3.2835		3.2835
F8	2.5334	3.3354	2.5334	1.3081	3.2835	4.6435	3.2835

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)=FULL/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	-551.002320
Energy at 298.15K
HF Energy	-549.215403
Nuclear repulsion energy	355.928646

Atom	x (Å)	y (Å)	z (Å)
C1	0.133	0.757	0.669
C2	-0.133	-0.757	0.669
C3	-0.133	-0.757	-0.669
C4	0.133	0.757	-0.669
F5	-0.133	1.662	1.584
F6	0.133	-1.662	1.584
F7	0.133	-1.662	-1.584
F8	-0.133	1.662	-1.584

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5373	2.0385	1.3387	1.3137	2.5859	3.3057	2.4426
C2	1.5373		1.3387	2.0385	2.5859	1.3137	2.4426	3.3057
C3	2.0385	1.3387		1.5373	3.3057	2.4426	1.3137	2.5859
C4	1.3387	2.0385	1.5373		2.4426	3.3057	2.5859	1.3137
F5	1.3137	2.5859	3.3057	2.4426		3.3341	4.5991	3.1678
F6	2.5859	1.3137	2.4426	3.3057	3.3341		3.1678	4.5991
F7	3.3057	2.4426	1.3137	2.5859	4.5991	3.1678		3.3341
F8	2.4426	3.3057	2.5859	1.3137	3.1678	4.5991	3.3341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	130.032
C1	C4	C3	90.000	C1	C4	F8	134.122
C2	C1	C4	90.000	C2	C1	F5	130.032
C2	C3	C4	90.000	C2	C3	F7	134.122
C3	C2	F6	134.122	C3	C4	F8	130.032
C4	C1	F5	134.122	C4	C3	F7	130.032

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

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

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)