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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	-549.641817
Energy at 298.15K
HF Energy	-548.855763
Nuclear repulsion energy	341.295362

Atom	x (Å)	y (Å)
C1	0.000	1.038
C2	1.038	0.000
C3	0.000	-1.038
C4	-1.038	0.000
F5	0.000	2.415
F6	2.415	0.000
F7	0.000	-2.415
F8	-2.415	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4675	2.0753	1.4675	1.3774	2.6285	3.4527	2.6285
C2	1.4675		1.4675	2.0753	2.6285	1.3774	2.6285	3.4527
C3	2.0753	1.4675		1.4675	3.4527	2.6285	1.3774	2.6285
C4	1.4675	2.0753	1.4675		2.6285	3.4527	2.6285	1.3774
F5	1.3774	2.6285	3.4527	2.6285		3.4154	4.8301	3.4154
F6	2.6285	1.3774	2.6285	3.4527	3.4154		3.4154	4.8301
F7	3.4527	2.6285	1.3774	2.6285	4.8301	3.4154		3.4154
F8	2.6285	3.4527	2.6285	1.3774	3.4154	4.8301	3.4154

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/SDD

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	-549.747832
Energy at 298.15K	-549.747266
HF Energy	-548.927400
Nuclear repulsion energy	339.905447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1749	1688	0.00
2	A_g	1169	1128	0.00
3	A_g	584	563	0.00
4	A_g	224	216	0.00
5	A_g	112	108	0.00
6	A_u	1201	1160	298.23
7	A_u	843	814	56.43
8	A_u	529	511	19.95
9	A_u	207	200	1.33
10	A_u	149	144	0.01
11	B_g	1248	1204	0.00
12	B_g	711	686	0.00
13	B_g	478	462	0.00
14	B_g	433	418	0.00
15	B_u	1715	1656	75.41
16	B_u	863	833	160.02
17	B_u	275	266	10.66
18	B_u	180	173	3.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.075	0.799	0.681
C2	-0.075	-0.799	0.681
C3	-0.075	-0.799	-0.681
C4	0.075	0.799	-0.681
F5	-0.075	1.722	1.700
F6	0.075	-1.722	1.700
F7	0.075	-1.722	-1.700
F8	-0.075	1.722	-1.700

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.6059	2.1063	1.3629	1.3824	2.7195	3.4684	2.5583
C2	1.6059		1.3629	2.1063	2.7195	1.3824	2.5583	3.4684
C3	2.1063	1.3629		1.6059	3.4684	2.5583	1.3824	2.7195
C4	1.3629	2.1063	1.6059		2.5583	3.4684	2.7195	1.3824
F5	1.3824	2.7195	3.4684	2.5583		3.4473	4.8420	3.4001
F6	2.7195	1.3824	2.5583	3.4684	3.4473		3.4001	4.8420
F7	3.4684	2.5583	1.3824	2.7195	4.8420	3.4001		3.4473
F8	2.5583	3.4684	2.7195	1.3824	3.4001	4.8420	3.4473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	130.879
C1	C4	C3	90.000	C1	C4	F8	137.463
C2	C1	C4	90.000	C2	C1	F5	130.879
C2	C3	C4	90.000	C2	C3	F7	137.463
C3	C2	F6	137.463	C3	C4	F8	130.879
C4	C1	F5	137.463	C4	C3	F7	130.879

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: MP2/SDD

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)