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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	-550.769437
Energy at 298.15K
HF Energy	-549.152824
Nuclear repulsion energy	354.156215

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	2.324
F6	2.324	0.000
F7	0.000	-2.324
F8	-2.324	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4342	2.0283	1.4342	1.3101	2.5358	3.3384	2.5358
C2	1.4342		1.4342	2.0283	2.5358	1.3101	2.5358	3.3384
C3	2.0283	1.4342		1.4342	3.3384	2.5358	1.3101	2.5358
C4	1.4342	2.0283	1.4342		2.5358	3.3384	2.5358	1.3101
F5	1.3101	2.5358	3.3384	2.5358		3.2870	4.6485	3.2870
F6	2.5358	1.3101	2.5358	3.3384	3.2870		3.2870	4.6485
F7	3.3384	2.5358	1.3101	2.5358	4.6485	3.2870		3.2870
F8	2.5358	3.3384	2.5358	1.3101	3.2870	4.6485	3.2870

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/aug-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	-550.863679
Energy at 298.15K	-550.863863
HF Energy	-549.221974
Nuclear repulsion energy	356.117272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1779	1695	0.00
2	A_g	1218	1160	0.00
3	A_g	754	719	0.00
4	A_g	384	366	0.00
5	A_g	208	198	0.00
6	A_u	1321	1258	526.88
7	A_u	932	888	61.14
8	A_u	608	580	82.29
9	A_u	258	246	0.27
10	A_u	147	140	0.04
11	B_g	1325	1262	0.00
12	B_g	765	729	0.00
13	B_g	494	471	0.00
14	B_g	462	441	0.00
15	B_u	1723	1642	292.34
16	B_u	992	945	194.84
17	B_u	314	299	4.57
18	B_u	161	154	4.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.151	0.750	0.673
C2	-0.151	-0.750	0.673
C3	-0.151	-0.750	-0.673
C4	0.151	0.750	-0.673
F5	-0.151	1.667	1.569
F6	0.151	-1.667	1.569
F7	0.151	-1.667	-1.569
F8	-0.151	1.667	-1.569

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5297	2.0377	1.3462	1.3173	2.5778	3.2968	2.4412
C2	1.5297		1.3462	2.0377	2.5778	1.3173	2.4412	3.2968
C3	2.0377	1.3462		1.5297	3.2968	2.4412	1.3173	2.5778
C4	1.3462	2.0377	1.5297		2.4412	3.2968	2.5778	1.3173
F5	1.3173	2.5778	3.2968	2.4412		3.3482	4.5888	3.1378
F6	2.5778	1.3173	2.4412	3.2968	3.3482		3.1378	4.5888
F7	3.2968	2.4412	1.3173	2.5778	4.5888	3.1378		3.3482
F8	2.4412	3.2968	2.5778	1.3173	3.1378	4.5888	3.3482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	129.615
C1	C4	C3	90.000	C1	C4	F8	132.847
C2	C1	C4	90.000	C2	C1	F5	129.615
C2	C3	C4	90.000	C2	C3	F7	132.847
C3	C2	F6	132.847	C3	C4	F8	129.615
C4	C1	F5	132.847	C4	C3	F7	129.615

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)