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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	-550.275952
Energy at 298.15K
HF Energy	-548.963796
Nuclear repulsion energy	350.720057

Atom	x (Å)	y (Å)
C1	0.000	1.025
C2	1.025	0.000
C3	0.000	-1.025
C4	-1.025	0.000
F5	0.000	2.347
F6	2.347	0.000
F7	0.000	-2.347
F8	-2.347	0.000

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4500	2.0505	1.4500	1.3213	2.5608	3.3719	2.5608
C2	1.4500		1.4500	2.0505	2.5608	1.3213	2.5608	3.3719
C3	2.0505	1.4500		1.4500	3.3719	2.5608	1.3213	2.5608
C4	1.4500	2.0505	1.4500		2.5608	3.3719	2.5608	1.3213
F5	1.3213	2.5608	3.3719	2.5608		3.3186	4.6932	3.3186
F6	2.5608	1.3213	2.5608	3.3719	3.3186		3.3186	4.6932
F7	3.3719	2.5608	1.3213	2.5608	4.6932	3.3186		3.3186
F8	2.5608	3.3719	2.5608	1.3213	3.3186	4.6932	3.3186

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: CCSD(T)=FULL/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	-550.365837
Energy at 298.15K	-550.365738
HF Energy	-549.033107
Nuclear repulsion energy	351.016557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	1813	1746
2	A_g	1198	1153
3	A_g	688	662
4	A_g	292	281
5	A_g	172	166
6	A_u	1339	1290
7	A_u	918	885
8	A_u	562	541
9	A_u	234	226
10	A_u	153	147
11	B_g	1365	1315
12	B_g	753	725
13	B_g	489	471
14	B_g	412	397
15	B_u	1787	1721
16	B_u	972	936
17	B_u	302	291
18	B_u	185	178

Atom	x (Å)	y (Å)	z (Å)
C1	0.110	0.774	0.677
C2	-0.110	-0.774	0.677
C3	-0.110	-0.774	-0.677
C4	0.110	0.774	-0.677
F5	-0.110	1.673	1.626
F6	0.110	-1.673	1.626
F7	0.110	-1.673	-1.626
F8	-0.110	1.673	-1.626

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5637	2.0682	1.3536	1.3259	2.6251	3.3607	2.4821
C2	1.5637		1.3536	2.0682	2.6251	1.3259	2.4821	3.3607
C3	2.0682	1.3536		1.5637	3.3607	2.4821	1.3259	2.6251
C4	1.3536	2.0682	1.5637		2.4821	3.3607	2.6251	1.3259
F5	1.3259	2.6251	3.3607	2.4821		3.3536	4.6719	3.2528
F6	2.6251	1.3259	2.4821	3.3607	3.3536		3.2528	4.6719
F7	3.3607	2.4821	1.3259	2.6251	4.6719	3.2528		3.3536
F8	2.4821	3.3607	2.6251	1.3259	3.2528	4.6719	3.3536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	130.406
C1	C4	C3	90.000	C1	C4	F8	135.740
C2	C1	C4	90.000	C2	C1	F5	130.406
C2	C3	C4	90.000	C2	C3	F7	135.740
C3	C2	F6	135.740	C3	C4	F8	130.406
C4	C1	F5	135.740	C4	C3	F7	130.406

All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)