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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	-550.335156
Energy at 298.15K
HF Energy	-549.003129
Nuclear repulsion energy	350.966676

Atom	x (Å)	y (Å)
C1	0.000	1.021
C2	1.021	0.000
C3	0.000	-1.021
C4	-1.021	0.000
F5	0.000	2.346
F6	2.346	0.000
F7	0.000	-2.346
F8	-2.346	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4439	2.0420	1.4439	1.3249	2.5584	3.3668	2.5584
C2	1.4439		1.4439	2.0420	2.5584	1.3249	2.5584	3.3668
C3	2.0420	1.4439		1.4439	3.3668	2.5584	1.3249	2.5584
C4	1.4439	2.0420	1.4439		2.5584	3.3668	2.5584	1.3249
F5	1.3249	2.5584	3.3668	2.5584		3.3175	4.6917	3.3175
F6	2.5584	1.3249	2.5584	3.3668	3.3175		3.3175	4.6917
F7	3.3668	2.5584	1.3249	2.5584	4.6917	3.3175		3.3175
F8	2.5584	3.3668	2.5584	1.3249	3.3175	4.6917	3.3175

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/aug-cc-pVDZ

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	-550.430527
Energy at 298.15K	-550.430642
HF Energy	-549.070243
Nuclear repulsion energy	353.092158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1762	1708	0.00
2	A_g	1217	1179	0.00
3	A_g	746	723	0.00
4	A_g	389	377	0.00
5	A_g	208	201	0.00
6	A_u	1296	1256	495.83
7	A_u	915	886	81.60
8	A_u	590	572	85.36
9	A_u	255	247	0.29
10	A_u	144	139	0.05
11	B_g	1281	1241	0.00
12	B_g	744	721	0.00
13	B_g	490	475	0.00
14	B_g	456	442	0.00
15	B_u	1701	1649	288.10
16	B_u	963	933	204.88
17	B_u	306	297	4.87
18	B_u	155	151	4.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.159	0.750	0.680
C2	-0.159	-0.750	0.680
C3	-0.159	-0.750	-0.680
C4	0.159	0.750	-0.680
F5	-0.159	1.682	1.579
F6	0.159	-1.682	1.579
F7	0.159	-1.682	-1.579
F8	-0.159	1.682	-1.579

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5333	2.0499	1.3605	1.3333	2.5932	3.3199	2.4647
C2	1.5333		1.3605	2.0499	2.5932	1.3333	2.4647	3.3199
C3	2.0499	1.3605		1.5333	3.3199	2.4647	1.3333	2.5932
C4	1.3605	2.0499	1.5333		2.4647	3.3199	2.5932	1.3333
F5	1.3333	2.5932	3.3199	2.4647		3.3796	4.6256	3.1583
F6	2.5932	1.3333	2.4647	3.3199	3.3796		3.1583	4.6256
F7	3.3199	2.4647	1.3333	2.5932	4.6256	3.1583		3.3796
F8	2.4647	3.3199	2.5932	1.3333	3.1583	4.6256	3.3796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	129.408
C1	C4	C3	90.000	C1	C4	F8	132.388
C2	C1	C4	90.000	C2	C1	F5	129.408
C2	C3	C4	90.000	C2	C3	F7	132.388
C3	C2	F6	132.388	C3	C4	F8	129.408
C4	C1	F5	132.388	C4	C3	F7	129.408

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)