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

	hartrees
Energy at 0K	-749.552782
Energy at 298.15K
HF Energy	-748.191528
Nuclear repulsion energy	568.620213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2015	1865	0.00
2	A_g	1540	1425	0.00
3	A_g	1444	1337	0.00
4	A_g	1276	1181	0.00
5	A_g	769	712	0.00
6	A_g	628	581	0.00
7	A_g	402	372	0.00
8	A_g	377	348	0.00
9	A_g	236	218	0.00
10	A_u	660	610	7.87
11	A_u	378	350	6.96
12	A_u	122	112	0.11
13	A_u	26i	24i	0.15
14	B_g	728	674	0.00
15	B_g	528	489	0.00
16	B_g	197	183	0.00
17	B_u	1937	1793	480.13
18	B_u	1469	1359	485.06
19	B_u	1311	1213	398.24
20	B_u	1035	958	328.55
21	B_u	670	620	6.73
22	B_u	533	494	4.44
23	B_u	309	286	7.50
24	B_u	146	135	0.97

Atom	x (Å)	y (Å)
C1	0.154	1.839
C2	0.466	0.559
C3	-0.466	-0.559
C4	-0.154	-1.839
F5	1.048	2.777
F6	-1.048	2.317
F7	1.752	0.234
F8	-1.752	-0.234
F9	1.048	-2.317
F10	-1.048	-2.777

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3169	2.4764	3.6900	1.2961	1.2942	2.2644	2.8156	4.2506	4.7695
C2	1.3169		1.4554	2.4764	2.2931	2.3201	1.3265	2.3552	2.9344	3.6635
C3	2.4764	1.4554		1.3169	3.6635	2.9344	2.3552	1.3265	2.3201	2.2931
C4	3.6900	2.4764	1.3169		4.7695	4.2506	2.8156	2.2644	1.2942	1.2961
F5	1.2961	2.2931	3.6635	4.7695		2.1464	2.6386	4.1116	5.0939	5.9363
F6	1.2942	2.3201	2.9344	4.2506	2.1464		3.4900	2.6460	5.0861	5.0939
F7	2.2644	1.3265	2.3552	2.8156	2.6386	3.4900		3.5348	2.6460	4.1116
F8	2.8156	2.3552	1.3265	2.2644	4.1116	2.6460	3.5348		3.4900	2.6386
F9	4.2506	2.9344	2.3201	1.2942	5.0939	5.0861	2.6460	3.4900		2.1464
F10	4.7695	3.6635	2.2931	1.2961	5.9363	5.0939	4.1116	2.6386	2.1464

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: CISD/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.507	C1	C2	F7	117.879
C2	C1	F5	122.698	C2	C1	F6	125.384
C2	C3	C4	126.507	C2	C3	F8	115.614
C3	C2	F7	115.614	C3	C4	F9	125.384
C3	C4	F10	122.698	C4	C3	F8	117.879
F5	C1	F6	111.918	F9	C4	F10	111.918

	hartrees
Energy at 0K	-749.555133
Energy at 298.15K	-749.556723
HF Energy	-748.193402
Nuclear repulsion energy	572.275585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2001	1851	86.29
2	A	1513	1400	9.33
3	A	1462	1353	223.15
4	A	1239	1146	338.23
5	A	773	715	0.06
6	A	745	689	1.91
7	A	587	543	0.10
8	A	512	474	0.67
9	A	405	374	1.07
10	A	278	257	0.22
11	A	202	187	0.46
12	A	104	97	0.39
13	A	49	46	0.00
14	B	1972	1825	295.50
15	B	1464	1355	324.61
16	B	1306	1208	153.19
17	B	1057	978	217.42
18	B	707	654	6.65
19	B	674	624	7.98
20	B	609	563	4.00
21	B	456	422	5.26
22	B	316	293	5.18
23	B	225	208	4.62
24	B	117	109	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.164	1.556	-0.365
C2	0.164	0.707	0.582
C3	-0.164	-0.707	0.582
C4	0.164	-1.556	-0.365
F5	0.161	2.807	-0.363
F6	-0.838	1.231	-1.424
F7	0.829	1.150	1.643
F8	-0.829	-1.150	1.643
F9	0.838	-1.231	-1.424
F10	-0.161	-2.807	-0.363

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3135	2.4530	3.1293	1.2922	1.2963	2.2770	3.4350	3.1450	4.3628
C2	1.3135		1.4513	2.4530	2.3027	2.3022	1.3288	2.3584	2.8688	3.6529
C3	2.4530	1.4513		1.3135	3.6529	2.8688	2.3584	1.3288	2.3022	2.3027
C4	3.1293	2.4530	1.3135		4.3628	3.1450	3.4350	2.2770	1.2963	1.2922
F5	1.2922	2.3027	3.6529	4.3628		2.1461	2.6864	4.5456	4.2291	5.6227
F6	1.2963	2.3022	2.8688	3.1450	2.1461		3.4917	3.8823	2.9786	4.2291
F7	2.2770	1.3288	2.3584	3.4350	2.6864	3.4917		2.8361	3.8823	4.5456
F8	3.4350	2.3584	1.3288	2.2770	4.5456	3.8823	2.8361		3.4917	2.6864
F9	3.1450	2.8688	2.3022	1.2963	4.2291	2.9786	3.8823	3.4917		2.1461
F10	4.3628	3.6529	2.3027	1.2922	5.6227	4.2291	4.5456	2.6864	2.1461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.980	C1	C2	F7	119.027
C2	C1	F5	124.183	C2	C1	F6	123.798
C2	C3	C4	124.980	C2	C3	F8	115.984
C3	C2	F7	115.984	C3	C4	F9	123.798
C3	C4	F10	124.183	C4	C3	F8	119.027
F5	C1	F6	112.013	F9	C4	F10	112.013

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: CISD/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)