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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	-117.710338
Energy at 298.15K
HF Energy	-116.923196
Nuclear repulsion energy	177.058688

Atom	x (Å)	y (Å)
C1	0.000	1.042
C2	1.042	0.000
C3	0.000	-1.042
C4	-1.042	0.000
F5	0.000	2.423
F6	2.423	0.000
F7	0.000	-2.423
F8	-2.423	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4731	2.0833	1.4731	1.3811	2.6372	3.4645	2.6372
C2	1.4731		1.4731	2.0833	2.6372	1.3811	2.6372	3.4645
C3	2.0833	1.4731		1.4731	3.4645	2.6372	1.3811	2.6372
C4	1.4731	2.0833	1.4731		2.6372	3.4645	2.6372	1.3811
F5	1.3811	2.6372	3.4645	2.6372		3.4263	4.8456	3.4263
F6	2.6372	1.3811	2.6372	3.4645	3.4263		3.4263	4.8456
F7	3.4645	2.6372	1.3811	2.6372	4.8456	3.4263		3.4263
F8	2.6372	3.4645	2.6372	1.3811	3.4263	4.8456	3.4263

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/CEP-121G

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	-117.816673
Energy at 298.15K	-117.816340
HF Energy	-116.990585
Nuclear repulsion energy	177.465631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1680	1640	0.00
2	A_g	1158	1130	0.00
3	A_g	633	618	0.00
4	A_g	300	293	0.00
5	A_g	177	173	0.00
6	A_u	1200	1172	326.45
7	A_u	842	822	77.79
8	A_u	505	493	59.01
9	A_u	224	219	1.34
10	A_u	138	135	0.00
11	B_g	1211	1182	0.00
12	B_g	696	679	0.00
13	B_g	487	475	0.00
14	B_g	423	413	0.00
15	B_u	1627	1588	145.66
16	B_u	867	847	175.11
17	B_u	278	272	10.30
18	B_u	153	149	6.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.142	0.779	0.689
C2	-0.142	-0.779	0.689
C3	-0.142	-0.779	-0.689
C4	0.142	0.779	-0.689
F5	-0.142	1.739	1.653
F6	0.142	-1.739	1.653
F7	0.142	-1.739	-1.653
F8	-0.142	1.739	-1.653

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5848	2.1003	1.3783	1.3901	2.6971	3.4398	2.5476
C2	1.5848		1.3783	2.1003	2.6971	1.3901	2.5476	3.4398
C3	2.1003	1.3783		1.5848	3.4398	2.5476	1.3901	2.6971
C4	1.3783	2.1003	1.5848		2.5476	3.4398	2.6971	1.3901
F5	1.3901	2.6971	3.4398	2.5476		3.4904	4.8081	3.3069
F6	2.6971	1.3901	2.5476	3.4398	3.4904		3.3069	4.8081
F7	3.4398	2.5476	1.3901	2.6971	4.8081	3.3069		3.4904
F8	2.5476	3.4398	2.6971	1.3901	3.3069	4.8081	3.4904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	129.981
C1	C4	C3	90.000	C1	C4	F8	133.925
C2	C1	C4	90.000	C2	C1	F5	129.981
C2	C3	C4	90.000	C2	C3	F7	133.925
C3	C2	F6	133.925	C3	C4	F8	129.981
C4	C1	F5	133.925	C4	C3	F7	129.981

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: MP2/CEP-121G

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)