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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

	hartrees
Energy at 0K	-749.966159
Energy at 298.15K
HF Energy	-748.039532
Nuclear repulsion energy	565.580483

Atom	x (Å)	y (Å)
C1	0.158	1.847
C2	0.472	0.555
C3	-0.472	-0.555
C4	-0.158	-1.847
F5	1.056	2.793
F6	-1.056	2.321
F7	1.762	0.222
F8	-1.762	-0.222
F9	1.056	-2.321
F10	-1.056	-2.793

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3299	2.4833	3.7076	1.3046	1.3028	2.2835	2.8222	4.2637	4.7963
C2	1.3299		1.4575	2.4833	2.3130	2.3354	1.3317	2.3652	2.9345	3.6804
C3	2.4833	1.4575		1.3299	3.6804	2.9345	2.3652	1.3317	2.3354	2.3130
C4	3.7076	2.4833	1.3299		4.7963	4.2637	2.8222	2.2835	1.3028	1.3046
F5	1.3046	2.3130	3.6804	4.7963		2.1641	2.6662	4.1267	5.1140	5.9721
F6	1.3028	2.3354	2.9345	4.2637	2.1641		3.5135	2.6390	5.0997	5.1140
F7	2.2835	1.3317	2.3652	2.8222	2.6662	3.5135		3.5512	2.6390	4.1267
F8	2.8222	2.3652	1.3317	2.2835	4.1267	2.6390	3.5512		3.5135	2.6662
F9	4.2637	2.9345	2.3354	1.3028	5.1140	5.0997	2.6390	3.5135		2.1641
F10	4.7963	3.6804	2.3130	1.3046	5.9721	5.1140	4.1267	2.6662	2.1641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.914	C1	C2	F7	118.168
C2	C1	F5	122.791	C2	C1	F6	125.015
C2	C3	C4	125.914	C2	C3	F8	115.918
C3	C2	F7	115.918	C3	C4	F9	125.015
C3	C4	F10	122.791	C4	C3	F8	118.168
F5	C1	F6	112.194	F9	C4	F10	112.194

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: CCD/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	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	-749.965502
Energy at 298.15K
HF Energy	-748.041983
Nuclear repulsion energy	570.792966

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: CCD/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)