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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	-550.194487
Energy at 298.15K
HF Energy	-548.965482
Nuclear repulsion energy	351.799847

Atom	x (Å)	y (Å)
C1	0.000	1.021
C2	1.021	0.000
C3	0.000	-1.021
C4	-1.021	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		1.4434	2.0413	1.4434	1.3192	2.5528	3.3605	2.5528
C2	1.4434		1.4434	2.0413	2.5528	1.3192	2.5528	3.3605
C3	2.0413	1.4434		1.4434	3.3605	2.5528	1.3192	2.5528
C4	1.4434	2.0413	1.4434		2.5528	3.3605	2.5528	1.3192
F5	1.3192	2.5528	3.3605	2.5528		3.3091	4.6797	3.3091
F6	2.5528	1.3192	2.5528	3.3605	3.3091		3.3091	4.6797
F7	3.3605	2.5528	1.3192	2.5528	4.6797	3.3091		3.3091
F8	2.5528	3.3605	2.5528	1.3192	3.3091	4.6797	3.3091

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: MP2/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	-550.285877
Energy at 298.15K	-550.285851
HF Energy	-549.034273
Nuclear repulsion energy	351.612685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1828	1742	0.00
2	A_g	1226	1168	0.00
3	A_g	694	661	0.00
4	A_g	294	280	0.00
5	A_g	168	160	0.00
6	A_u	1336	1273	480.19
7	A_u	923	880	57.09
8	A_u	583	555	50.21
9	A_u	237	225	0.10
10	A_u	157	149	0.03
11	B_g	1359	1295	0.00
12	B_g	763	727	0.00
13	B_g	490	467	0.00
14	B_g	452	430	0.00
15	B_u	1793	1708	176.64
16	B_u	976	930	180.87
17	B_u	307	292	4.84
18	B_u	186	177	2.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.110	0.773	0.675
C2	-0.110	-0.773	0.675
C3	-0.110	-0.773	-0.675
C4	0.110	0.773	-0.675
F5	-0.110	1.666	1.627
F6	0.110	-1.666	1.627
F7	0.110	-1.666	-1.627
F8	-0.110	1.666	-1.627

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5614	2.0641	1.3501	1.3242	2.6185	3.3542	2.4795
C2	1.5614		1.3501	2.0641	2.6185	1.3242	2.4795	3.3542
C3	2.0641	1.3501		1.5614	3.3542	2.4795	1.3242	2.6185
C4	1.3501	2.0641	1.5614		2.4795	3.3542	2.6185	1.3242
F5	1.3242	2.6185	3.3542	2.4795		3.3398	4.6635	3.2549
F6	2.6185	1.3242	2.4795	3.3542	3.3398		3.2549	4.6635
F7	3.3542	2.4795	1.3242	2.6185	4.6635	3.2549		3.3398
F8	2.4795	3.3542	2.6185	1.3242	3.2549	4.6635	3.3398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	130.125
C1	C4	C3	90.000	C1	C4	F8	135.989
C2	C1	C4	90.000	C2	C1	F5	130.125
C2	C3	C4	90.000	C2	C3	F7	135.989
C3	C2	F6	135.989	C3	C4	F8	130.125
C4	C1	F5	135.989	C4	C3	F7	130.125

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: MP2/cc-pVDZ

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)