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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	-550.140256
Energy at 298.15K
HF Energy	-548.951270
Nuclear repulsion energy	351.770352

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	2.341
F6	2.341	0.000
F7	0.000	-2.341
F8	-2.341	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4347	2.0290	1.4347	1.3269	2.5517	3.3559	2.5517
C2	1.4347		1.4347	2.0290	2.5517	1.3269	2.5517	3.3559
C3	2.0290	1.4347		1.4347	3.3559	2.5517	1.3269	2.5517
C4	1.4347	2.0290	1.4347		2.5517	3.3559	2.5517	1.3269
F5	1.3269	2.5517	3.3559	2.5517		3.3112	4.6828	3.3112
F6	2.5517	1.3269	2.5517	3.3559	3.3112		3.3112	4.6828
F7	3.3559	2.5517	1.3269	2.5517	4.6828	3.3112		3.3112
F8	2.5517	3.3559	2.5517	1.3269	3.3112	4.6828	3.3112

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: MP2/6-31+G**

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	-550.241258
Energy at 298.15K	-550.241367
HF Energy	-549.020732
Nuclear repulsion energy	354.068981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1776	1670	0.00
2	A_g	1230	1157	0.00
3	A_g	761	716	0.00
4	A_g	394	371	0.00
5	A_g	209	197	0.00
6	A_u	1317	1239	505.60
7	A_u	929	874	82.24
8	A_u	577	543	87.02
9	A_u	257	242	0.38
10	A_u	141	133	0.00
11	B_g	1302	1224	0.00
12	B_g	748	704	0.00
13	B_g	492	463	0.00
14	B_g	454	427	0.00
15	B_u	1724	1622	288.93
16	B_u	983	924	209.85
17	B_u	311	293	6.11
18	B_u	157	147	4.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.159	0.745	0.676
C2	-0.159	-0.745	0.676
C3	-0.159	-0.745	-0.676
C4	0.159	0.745	-0.676
F5	-0.159	1.681	1.573
F6	0.159	-1.681	1.573
F7	0.159	-1.681	-1.573
F8	-0.159	1.681	-1.573

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5243	2.0373	1.3516	1.3343	2.5864	3.3077	2.4560
C2	1.5243		1.3516	2.0373	2.5864	1.3343	2.4560	3.3077
C3	2.0373	1.3516		1.5243	3.3077	2.4560	1.3343	2.5864
C4	1.3516	2.0373	1.5243		2.4560	3.3077	2.5864	1.3343
F5	1.3343	2.5864	3.3077	2.4560		3.3761	4.6143	3.1454
F6	2.5864	1.3343	2.4560	3.3077	3.3761		3.1454	4.6143
F7	3.3077	2.4560	1.3343	2.5864	4.6143	3.1454		3.3761
F8	2.4560	3.3077	2.5864	1.3343	3.1454	4.6143	3.3761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	129.471
C1	C4	C3	90.000	C1	C4	F8	132.238
C2	C1	C4	90.000	C2	C1	F5	129.471
C2	C3	C4	90.000	C2	C3	F7	132.238
C3	C2	F6	132.238	C3	C4	F8	129.471
C4	C1	F5	132.238	C4	C3	F7	129.471

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: MP2/6-31+G**

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)