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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	-541.787296
Energy at 298.15K
HF Energy	-541.492503
Nuclear repulsion energy	343.605104

Atom	x (Å)	y (Å)
C1	0.000	1.045
C2	1.045	0.000
C3	0.000	-1.045
C4	-1.045	0.000
F5	0.000	2.396
F6	2.396	0.000
F7	0.000	-2.396
F8	-2.396	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4776	2.0897	1.4776	1.3509	2.6136	3.4405	2.6136
C2	1.4776		1.4776	2.0897	2.6136	1.3509	2.6136	3.4405
C3	2.0897	1.4776		1.4776	3.4405	2.6136	1.3509	2.6136
C4	1.4776	2.0897	1.4776		2.6136	3.4405	2.6136	1.3509
F5	1.3509	2.6136	3.4405	2.6136		3.3880	4.7914	3.3880
F6	2.6136	1.3509	2.6136	3.4405	3.3880		3.3880	4.7914
F7	3.4405	2.6136	1.3509	2.6136	4.7914	3.3880		3.3880
F8	2.6136	3.4405	2.6136	1.3509	3.3880	4.7914	3.3880

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/STO-3G

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	-541.915169
Energy at 298.15K	-541.914788
HF Energy	-541.584505
Nuclear repulsion energy	341.765993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1912	1667	0.00
2	A_g	1311	1143	0.00
3	A_g	649	566	0.00
4	A_g	282	246	0.00
5	A_g	236	206	0.00
6	A_u	1474	1285	148.35
7	A_u	959	837	11.15
8	A_u	550	480	0.00
9	A_u	243	212	0.77
10	A_u	156	136	0.00
11	B_g	1564	1364	0.00
12	B_g	748	652	0.00
13	B_g	514	448	0.00
14	B_g	436	380	0.00
15	B_u	1865	1626	36.80
16	B_u	1014	884	43.72
17	B_u	297	259	6.69
18	B_u	208	182	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.809	0.686
C2	0.000	-0.809	0.686
C3	0.000	-0.809	-0.686
C4	-0.000	0.809	-0.686
F5	0.000	1.720	1.687
F6	-0.000	-1.720	1.687
F7	-0.000	-1.720	-1.687
F8	0.000	1.720	-1.687

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.6176	2.1215	1.3726	1.3536	2.7199	3.4683	2.5423
C2	1.6176		1.3726	2.1215	2.7199	1.3536	2.5423	3.4683
C3	2.1215	1.3726		1.6176	3.4683	2.5423	1.3536	2.7199
C4	1.3726	2.1215	1.6176		2.5423	3.4683	2.7199	1.3536
F5	1.3536	2.7199	3.4683	2.5423		3.4407	4.8189	3.3739
F6	2.7199	1.3536	2.5423	3.4683	3.4407		3.3739	4.8189
F7	3.4683	2.5423	1.3536	2.7199	4.8189	3.3739		3.4407
F8	2.5423	3.4683	2.7199	1.3536	3.3739	4.8189	3.4407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	132.332
C1	C4	C3	90.000	C1	C4	F8	137.668
C2	C1	C4	90.000	C2	C1	F5	132.332
C2	C3	C4	90.000	C2	C3	F7	137.668
C3	C2	F6	137.668	C3	C4	F8	132.332
C4	C1	F5	137.668	C4	C3	F7	132.332

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: MP2/STO-3G

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)