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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	-748.604480
Energy at 298.15K
HF Energy	-747.741498
Nuclear repulsion energy	553.782063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1977	1849	0.00
2	A_g	1481	1385	0.00
3	A_g	1367	1278	0.00
4	A_g	1215	1137	0.00
5	A_g	712	666	0.00
6	A_g	586	548	0.00
7	A_g	380	356	0.00
8	A_g	351	328	0.00
9	A_g	230	215	0.00
10	A_u	569	532	10.45
11	A_u	338	316	18.96
12	A_u	115	108	0.66
13	A_u	35i	33i	0.13
14	B_g	640	599	0.00
15	B_g	468	438	0.00
16	B_g	181	169	0.00
17	B_u	1906	1783	258.79
18	B_u	1387	1297	300.08
19	B_u	1240	1160	213.11
20	B_u	971	908	221.48
21	B_u	617	577	8.38
22	B_u	486	454	9.54
23	B_u	299	279	10.15
24	B_u	141	132	1.97

Atom	x (Å)	y (Å)
C1	0.156	1.859
C2	0.457	0.567
C3	-0.457	-0.567
C4	-0.156	-1.859
F5	1.096	2.832
F6	-1.096	2.370
F7	1.798	0.234
F8	-1.798	-0.234
F9	1.096	-2.370
F10	-1.096	-2.832

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3261	2.5021	3.7305	1.3531	1.3522	2.3107	2.8630	4.3319	4.8546
C2	1.3261		1.4565	2.5021	2.3530	2.3793	1.3825	2.3931	3.0059	3.7369
C3	2.5021	1.4565		1.3261	3.7369	3.0059	2.3931	1.3825	2.3793	2.3530
C4	3.7305	2.5021	1.3261		4.8546	4.3319	2.8630	2.3107	1.3522	1.3531
F5	1.3531	2.3530	3.7369	4.8546		2.2402	2.6913	4.2160	5.2017	6.0729
F6	1.3522	2.3793	3.0059	4.3319	2.2402		3.5974	2.6967	5.2222	5.2017
F7	2.3107	1.3825	2.3931	2.8630	2.6913	3.5974		3.6271	2.6967	4.2160
F8	2.8630	2.3931	1.3825	2.3107	4.2160	2.6967	3.6271		3.5974	2.6913
F9	4.3319	3.0059	2.3793	1.3522	5.2017	5.2222	2.6967	3.5974		2.2402
F10	4.8546	3.7369	2.3530	1.3531	6.0729	5.2017	4.2160	2.6913	2.2402

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: CID/6-31G

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	128.040	C1	C2	F7	117.080
C2	C1	F5	122.862	C2	C1	F6	125.332
C2	C3	C4	128.040	C2	C3	F8	114.880
C3	C2	F7	114.880	C3	C4	F9	125.332
C3	C4	F10	122.862	C4	C3	F8	117.080
F5	C1	F6	111.806	F9	C4	F10	111.806

	hartrees
Energy at 0K	-748.606232
Energy at 298.15K	-748.607378
HF Energy	-747.742153
Nuclear repulsion energy	557.365327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1971	1843	64.41
2	A	1454	1360	12.82
3	A	1386	1297	119.08
4	A	1168	1092	214.43
5	A	718	672	0.10
6	A	691	646	1.61
7	A	524	490	0.33
8	A	467	436	2.57
9	A	380	355	2.87
10	A	263	246	0.02
11	A	188	176	0.55
12	A	99	92	0.94
13	A	45	42	0.00
14	B	1935	1810	158.14
15	B	1388	1298	202.78
16	B	1246	1165	88.45
17	B	987	923	152.20
18	B	624	583	3.22
19	B	617	577	8.71
20	B	554	518	10.05
21	B	410	384	11.68
22	B	294	275	8.62
23	B	213	199	7.63
24	B	112	105	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.170	1.579	-0.368
C2	0.150	0.712	0.578
C3	-0.150	-0.712	0.578
C4	0.170	-1.579	-0.368
F5	0.150	2.889	-0.349
F6	-0.847	1.234	-1.490
F7	0.813	1.180	1.698
F8	-0.813	-1.180	1.698
F9	0.847	-1.234	-1.490
F10	-0.150	-2.889	-0.349

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3227	2.4786	3.1762	1.3485	1.3556	2.3226	3.5061	3.1950	4.4682
C2	1.3227		1.4548	2.4786	2.3665	2.3549	1.3832	2.3998	2.9244	3.7303
C3	2.4786	1.4548		1.3227	3.7303	2.9244	2.3998	1.3832	2.3549	2.3665
C4	3.1762	2.4786	1.3227		4.4682	3.1950	3.5061	2.3226	1.3556	1.3485
F5	1.3485	2.3665	3.7303	4.4682		2.2439	2.7483	4.6553	4.3348	5.7859
F6	1.3556	2.3549	2.9244	3.1950	2.2439		3.5953	3.9992	2.9941	4.3348
F7	2.3226	1.3832	2.3998	3.5061	2.7483	3.5953		2.8656	3.9992	4.6553
F8	3.5061	2.3998	1.3832	2.3226	4.6553	3.9992	2.8656		3.5953	2.7483
F9	3.1950	2.9244	2.3549	1.3556	4.3348	2.9941	3.9992	3.5953		2.2439
F10	4.4682	3.7303	2.3665	1.3485	5.7859	4.3348	4.6553	2.7483	2.2439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.290	C1	C2	F7	118.248
C2	C1	F5	124.727	C2	C1	F6	123.108
C2	C3	C4	126.290	C2	C3	F8	115.452
C3	C2	F7	115.452	C3	C4	F9	123.108
C3	C4	F10	124.727	C4	C3	F8	118.248
F5	C1	F6	112.157	F9	C4	F10	112.157

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: CID/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)