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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	-550.900007
Energy at 298.15K
HF Energy	-549.154134
Nuclear repulsion energy	355.511620

Atom	x (Å)	y (Å)
C1	0.000	1.009
C2	1.009	0.000
C3	0.000	-1.009
C4	-1.009	0.000
F5	0.000	2.316
F6	2.316	0.000
F7	0.000	-2.316
F8	-2.316	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4276	2.0189	1.4276	1.3061	2.5260	3.3250	2.5260
C2	1.4276		1.4276	2.0189	2.5260	1.3061	2.5260	3.3250
C3	2.0189	1.4276		1.4276	3.3250	2.5260	1.3061	2.5260
C4	1.4276	2.0189	1.4276		2.5260	3.3250	2.5260	1.3061
F5	1.3061	2.5260	3.3250	2.5260		3.2747	4.6311	3.2747
F6	2.5260	1.3061	2.5260	3.3250	3.2747		3.2747	4.6311
F7	3.3250	2.5260	1.3061	2.5260	4.6311	3.2747		3.2747
F8	2.5260	3.3250	2.5260	1.3061	3.2747	4.6311	3.2747

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-pVTZ

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	-550.992527
Energy at 298.15K	-550.992681
HF Energy	-549.224519
Nuclear repulsion energy	357.283698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1804	1716	0.00
2	A_g	1231	1171	0.00
3	A_g	753	717	0.00
4	A_g	369	351	0.00
5	A_g	204	194	0.00
6	A_u	1329	1265	533.41
7	A_u	937	892	56.16
8	A_u	596	567	80.27
9	A_u	255	243	0.20
10	A_u	148	141	0.07
11	B_g	1335	1270	0.00
12	B_g	773	735	0.00
13	B_g	495	471	0.00
14	B_g	457	435	0.00
15	B_u	1748	1663	285.35
16	B_u	1000	951	194.29
17	B_u	313	298	4.66
18	B_u	161	153	4.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.145	0.748	0.669
C2	-0.145	-0.748	0.669
C3	-0.145	-0.748	-0.669
C4	0.145	0.748	-0.669
F5	-0.145	1.659	1.569
F6	0.145	-1.659	1.569
F7	0.145	-1.659	-1.569
F8	-0.145	1.659	-1.569

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5247	2.0291	1.3389	1.3126	2.5702	3.2876	2.4342
C2	1.5247		1.3389	2.0291	2.5702	1.3126	2.4342	3.2876
C3	2.0291	1.3389		1.5247	3.2876	2.4342	1.3126	2.5702
C4	1.3389	2.0291	1.5247		2.4342	3.2876	2.5702	1.3126
F5	1.3126	2.5702	3.2876	2.4342		3.3307	4.5766	3.1388
F6	2.5702	1.3126	2.4342	3.2876	3.3307		3.1388	4.5766
F7	3.2876	2.4342	1.3126	2.5702	4.5766	3.1388		3.3307
F8	2.4342	3.2876	2.5702	1.3126	3.1388	4.5766	3.3307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	129.729
C1	C4	C3	90.000	C1	C4	F8	133.285
C2	C1	C4	90.000	C2	C1	F5	129.729
C2	C3	C4	90.000	C2	C3	F7	133.285
C3	C2	F6	133.285	C3	C4	F8	129.729
C4	C1	F5	133.285	C4	C3	F7	129.729

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

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

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)