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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	-550.123906
Energy at 298.15K
HF Energy	-548.927662
Nuclear repulsion energy	352.567413

Atom	x (Å)	y (Å)
C1	0.000	1.013
C2	1.013	0.000
C3	0.000	-1.013
C4	-1.013	0.000
F5	0.000	2.336
F6	2.336	0.000
F7	0.000	-2.336
F8	-2.336	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4325	2.0259	1.4325	1.3230	2.5461	3.3489	2.5461
C2	1.4325		1.4325	2.0259	2.5461	1.3230	2.5461	3.3489
C3	2.0259	1.4325		1.4325	3.3489	2.5461	1.3230	2.5461
C4	1.4325	2.0259	1.4325		2.5461	3.3489	2.5461	1.3230
F5	1.3230	2.5461	3.3489	2.5461		3.3035	4.6718	3.3035
F6	2.5461	1.3230	2.5461	3.3489	3.3035		3.3035	4.6718
F7	3.3489	2.5461	1.3230	2.5461	4.6718	3.3035		3.3035
F8	2.5461	3.3489	2.5461	1.3230	3.3035	4.6718	3.3035

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=FULL/6-31G**

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	-550.220775
Energy at 298.15K	-550.220773
HF Energy	-548.997938
Nuclear repulsion energy	353.360034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1823	1704	0.00
2	A_g	1237	1156	0.00
3	A_g	729	681	0.00
4	A_g	332	310	0.00
5	A_g	188	175	0.00
6	A_u	1344	1256	446.37
7	A_u	935	874	56.36
8	A_u	548	512	65.76
9	A_u	245	229	0.10
10	A_u	151	141	0.00
11	B_g	1357	1268	0.00
12	B_g	760	710	0.00
13	B_g	489	457	0.00
14	B_g	444	415	0.00
15	B_u	1786	1669	186.76
16	B_u	993	928	171.84
17	B_u	309	289	5.64
18	B_u	172	160	2.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.134	0.758	0.672
C2	-0.134	-0.758	0.672
C3	-0.134	-0.758	-0.672
C4	0.134	0.758	-0.672
F5	-0.134	1.671	1.600
F6	0.134	-1.671	1.600
F7	0.134	-1.671	-1.600
F8	-0.134	1.671	-1.600

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5396	2.0431	1.3430	1.3292	2.6002	3.3256	2.4627
C2	1.5396		1.3430	2.0431	2.6002	1.3292	2.4627	3.3256
C3	2.0431	1.3430		1.5396	3.3256	2.4627	1.3292	2.6002
C4	1.3430	2.0431	1.5396		2.4627	3.3256	2.6002	1.3292
F5	1.3292	2.6002	3.3256	2.4627		3.3518	4.6345	3.2006
F6	2.6002	1.3292	2.4627	3.3256	3.3518		3.2006	4.6345
F7	3.3256	2.4627	1.3292	2.6002	4.6345	3.2006		3.3518
F8	2.4627	3.3256	2.6002	1.3292	3.2006	4.6345	3.3518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	129.876
C1	C4	C3	90.000	C1	C4	F8	134.328
C2	C1	C4	90.000	C2	C1	F5	129.876
C2	C3	C4	90.000	C2	C3	F7	134.328
C3	C2	F6	134.328	C3	C4	F8	129.876
C4	C1	F5	134.328	C4	C3	F7	129.876

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)