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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	-117.599831
Energy at 298.15K
HF Energy	-116.909010
Nuclear repulsion energy	176.209572

Atom	x (Å)	y (Å)
C1	0.000	1.050
C2	1.050	0.000
C3	0.000	-1.050
C4	-1.050	0.000
F5	0.000	2.434
F6	2.434	0.000
F7	0.000	-2.434
F8	-2.434	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4856	2.1009	1.4856	1.3835	2.6509	3.4843	2.6509
C2	1.4856		1.4856	2.1009	2.6509	1.3835	2.6509	3.4843
C3	2.1009	1.4856		1.4856	3.4843	2.6509	1.3835	2.6509
C4	1.4856	2.1009	1.4856		2.6509	3.4843	2.6509	1.3835
F5	1.3835	2.6509	3.4843	2.6509		3.4421	4.8678	3.4421
F6	2.6509	1.3835	2.6509	3.4843	3.4421		3.4421	4.8678
F7	3.4843	2.6509	1.3835	2.6509	4.8678	3.4421		3.4421
F8	2.6509	3.4843	2.6509	1.3835	3.4421	4.8678	3.4421

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-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	-117.703269
Energy at 298.15K	-117.702893
HF Energy	-116.973367
Nuclear repulsion energy	176.524204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1688	1631	0.00
2	A_g	1167	1128	0.00
3	A_g	635	614	0.00
4	A_g	298	288	0.00
5	A_g	178	172	0.00
6	A_u	1206	1165	309.96
7	A_u	841	813	80.15
8	A_u	504	487	60.29
9	A_u	226	218	1.49
10	A_u	141	136	0.02
11	B_g	1218	1177	0.00
12	B_g	692	668	0.00
13	B_g	491	475	0.00
14	B_g	423	408	0.00
15	B_u	1636	1581	134.11
16	B_u	874	844	172.48
17	B_u	278	269	10.58
18	B_u	153	148	6.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.141	0.784	0.698
C2	-0.141	-0.784	0.698
C3	-0.141	-0.784	-0.698
C4	0.141	0.784	-0.698
F5	-0.141	1.746	1.664
F6	0.141	-1.746	1.664
F7	0.141	-1.746	-1.664
F8	-0.141	1.746	-1.664

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5933	2.1186	1.3963	1.3923	2.7085	3.4618	2.5664
C2	1.5933		1.3963	2.1186	2.7085	1.3923	2.5664	3.4618
C3	2.1186	1.3963		1.5933	3.4618	2.5664	1.3923	2.7085
C4	1.3963	2.1186	1.5933		2.5664	3.4618	2.7085	1.3923
F5	1.3923	2.7085	3.4618	2.5664		3.5036	4.8329	3.3289
F6	2.7085	1.3923	2.5664	3.4618	3.5036		3.3289	4.8329
F7	3.4618	2.5664	1.3923	2.7085	4.8329	3.3289		3.5036
F8	2.5664	3.4618	2.7085	1.3923	3.3289	4.8329	3.5036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	130.114
C1	C4	C3	90.000	C1	C4	F8	133.949
C2	C1	C4	90.000	C2	C1	F5	130.114
C2	C3	C4	90.000	C2	C3	F7	133.949
C3	C2	F6	133.949	C3	C4	F8	130.114
C4	C1	F5	133.949	C4	C3	F7	130.114

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: MP2/CEP-31G

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)