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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	-550.470649
Energy at 298.15K
HF Energy	-549.072206
Nuclear repulsion energy	351.624994

Atom	x (Å)	y (Å)
C1	0.000	1.023
C2	1.023	0.000
C3	0.000	-1.023
C4	-1.023	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		1.4461	2.0450	1.4461	1.3181	2.5542	3.3631	2.5542
C2	1.4461		1.4461	2.0450	2.5542	1.3181	2.5542	3.3631
C3	2.0450	1.4461		1.4461	3.3631	2.5542	1.3181	2.5542
C4	1.4461	2.0450	1.4461		2.5542	3.3631	2.5542	1.3181
F5	1.3181	2.5542	3.3631	2.5542		3.3101	4.6812	3.3101
F6	2.5542	1.3181	2.5542	3.3631	3.3101		3.3101	4.6812
F7	3.3631	2.5542	1.3181	2.5542	4.6812	3.3101		3.3101
F8	2.5542	3.3631	2.5542	1.3181	3.3101	4.6812	3.3101

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: MP4/6-311G**

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	-550.563857
Energy at 298.15K	-550.563801
HF Energy	-549.142137
Nuclear repulsion energy	352.686540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	1779	1725
2	A_g	1192	1156
3	A_g	706	685
4	A_g	324	314
5	A_g	182	177
6	A_u	1311	1271
7	A_u	917	889
8	A_u	535	519
9	A_u	240	232
10	A_u	147	143
11	B_g	1327	1287
12	B_g	749	726
13	B_g	488	473
14	B_g	449	436
15	B_u	1737	1684
16	B_u	966	937
17	B_u	302	293
18	B_u	167	162

Atom	x (Å)	y (Å)	z (Å)
C1	0.131	0.766	0.676
C2	-0.131	-0.766	0.676
C3	-0.131	-0.766	-0.676
C4	0.131	0.766	-0.676
F5	-0.131	1.673	1.603
F6	0.131	-1.673	1.603
F7	0.131	-1.673	-1.603
F8	-0.131	1.673	-1.603

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5539	2.0595	1.3516	1.3236	2.6094	3.3381	2.4669
C2	1.5539		1.3516	2.0595	2.6094	1.3236	2.4669	3.3381
C3	2.0595	1.3516		1.5539	3.3381	2.4669	1.3236	2.6094
C4	1.3516	2.0595	1.5539		2.4669	3.3381	2.6094	1.3236
F5	1.3236	2.6094	3.3381	2.4669		3.3565	4.6420	3.2065
F6	2.6094	1.3236	2.4669	3.3381	3.3565		3.2065	4.6420
F7	3.3381	2.4669	1.3236	2.6094	4.6420	3.2065		3.3565
F8	2.4669	3.3381	2.6094	1.3236	3.2065	4.6420	3.3565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	129.969
C1	C4	C3	90.000	C1	C4	F8	134.484
C2	C1	C4	90.000	C2	C1	F5	129.969
C2	C3	C4	90.000	C2	C3	F7	134.484
C3	C2	F6	134.484	C3	C4	F8	129.969
C4	C1	F5	134.484	C4	C3	F7	129.969

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: MP4/6-311G**

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)