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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	-550.416774
Energy at 298.15K
HF Energy	-549.074577
Nuclear repulsion energy	353.233883

Atom	x (Å)	y (Å)
C1	0.000	1.017
C2	1.017	0.000
C3	0.000	-1.017
C4	-1.017	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		1.4388	2.0348	1.4388	1.3128	2.5426	3.3476	2.5426
C2	1.4388		1.4388	2.0348	2.5426	1.3128	2.5426	3.3476
C3	2.0348	1.4388		1.4388	3.3476	2.5426	1.3128	2.5426
C4	1.4388	2.0348	1.4388		2.5426	3.3476	2.5426	1.3128
F5	1.3128	2.5426	3.3476	2.5426		3.2954	4.6603	3.2954
F6	2.5426	1.3128	2.5426	3.3476	3.2954		3.2954	4.6603
F7	3.3476	2.5426	1.3128	2.5426	4.6603	3.2954		3.2954
F8	2.5426	3.3476	2.5426	1.3128	3.2954	4.6603	3.2954

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/6-311G*

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	-550.507284
Energy at 298.15K	-550.507222
HF Energy	-549.148136
Nuclear repulsion energy	353.284346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1871	1791	0.00
2	A_g	1243	1190	0.00
3	A_g	693	664	0.00
4	A_g	283	271	0.00
5	A_g	165	158	0.00
6	A_u	1357	1300	462.41
7	A_u	944	904	67.21
8	A_u	569	545	46.69
9	A_u	237	227	0.18
10	A_u	157	150	0.02
11	B_g	1380	1321	0.00
12	B_g	766	733	0.00
13	B_g	492	471	0.00
14	B_g	437	418	0.00
15	B_u	1848	1769	151.55
16	B_u	989	947	188.97
17	B_u	307	294	6.95
18	B_u	189	181	2.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.101	0.775	0.668
C2	-0.101	-0.775	0.668
C3	-0.101	-0.775	-0.668
C4	0.101	0.775	-0.668
F5	-0.101	1.662	1.619
F6	0.101	-1.662	1.619
F7	0.101	-1.662	-1.619
F8	-0.101	1.662	-1.619

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5624	2.0553	1.3354	1.3166	2.6158	3.3417	2.4613
C2	1.5624		1.3354	2.0553	2.6158	1.3166	2.4613	3.3417
C3	2.0553	1.3354		1.5624	3.3417	2.4613	1.3166	2.6158
C4	1.3354	2.0553	1.5624		2.4613	3.3417	2.6158	1.3166
F5	1.3166	2.6158	3.3417	2.4613		3.3300	4.6450	3.2384
F6	2.6158	1.3166	2.4613	3.3417	3.3300		3.2384	4.6450
F7	3.3417	2.4613	1.3166	2.6158	4.6450	3.2384		3.3300
F8	2.4613	3.3417	2.6158	1.3166	3.2384	4.6450	3.3300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	130.425
C1	C4	C3	90.000	C1	C4	F8	136.276
C2	C1	C4	90.000	C2	C1	F5	130.425
C2	C3	C4	90.000	C2	C3	F7	136.276
C3	C2	F6	136.276	C3	C4	F8	130.425
C4	C1	F5	136.276	C4	C3	F7	130.425

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: QCISD/6-311G*

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)