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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	-550.428874
Energy at 298.15K
HF Energy	-548.971893
Nuclear repulsion energy	354.894361

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	2.319
F6	2.319	0.000
F7	0.000	-2.319
F8	-2.319	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4343	2.0284	1.4343	1.3048	2.5310	3.3331	2.5310
C2	1.4343		1.4343	2.0284	2.5310	1.3048	2.5310	3.3331
C3	2.0284	1.4343		1.4343	3.3331	2.5310	1.3048	2.5310
C4	1.4343	2.0284	1.4343		2.5310	3.3331	2.5310	1.3048
F5	1.3048	2.5310	3.3331	2.5310		3.2795	4.6379	3.2795
F6	2.5310	1.3048	2.5310	3.3331	3.2795		3.2795	4.6379
F7	3.3331	2.5310	1.3048	2.5310	4.6379	3.2795		3.2795
F8	2.5310	3.3331	2.5310	1.3048	3.2795	4.6379	3.2795

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: MP2/6-31G(2df,p)

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	-550.521183
Energy at 298.15K	-550.521234
HF Energy	-549.042146
Nuclear repulsion energy	355.050492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1840	1738	0.00
2	A_g	1227	1159	0.00
3	A_g	714	674	0.00
4	A_g	317	300	0.00
5	A_g	186	176	0.00
6	A_u	1352	1277	468.09
7	A_u	936	884	36.41
8	A_u	581	549	58.28
9	A_u	243	230	0.03
10	A_u	157	148	0.05
11	B_g	1386	1309	0.00
12	B_g	767	725	0.00
13	B_g	496	468	0.00
14	B_g	442	417	0.00
15	B_u	1796	1696	192.61
16	B_u	999	944	154.96
17	B_u	314	297	4.56
18	B_u	186	176	2.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.118	0.767	0.670
C2	-0.118	-0.767	0.670
C3	-0.118	-0.767	-0.670
C4	0.118	0.767	-0.670
F5	-0.118	1.654	1.604
F6	0.118	-1.654	1.604
F7	0.118	-1.654	-1.604
F8	-0.118	1.654	-1.604

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5520	2.0503	1.3398	1.3097	2.5953	3.3217	2.4523
C2	1.5520		1.3398	2.0503	2.5953	1.3097	2.4523	3.3217
C3	2.0503	1.3398		1.5520	3.3217	2.4523	1.3097	2.5953
C4	1.3398	2.0503	1.5520		2.4523	3.3217	2.5953	1.3097
F5	1.3097	2.5953	3.3217	2.4523		3.3168	4.6146	3.2083
F6	2.5953	1.3097	2.4523	3.3217	3.3168		3.2083	4.6146
F7	3.3217	2.4523	1.3097	2.5953	4.6146	3.2083		3.3168
F8	2.4523	3.3217	2.5953	1.3097	3.2083	4.6146	3.3168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	129.966
C1	C4	C3	90.000	C1	C4	F8	135.506
C2	C1	C4	90.000	C2	C1	F5	129.966
C2	C3	C4	90.000	C2	C3	F7	135.506
C3	C2	F6	135.506	C3	C4	F8	129.966
C4	C1	F5	135.506	C4	C3	F7	129.966

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)