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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	-745.028302
Energy at 298.15K	-745.029423
HF Energy	-743.942267
Nuclear repulsion energy	554.515522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1859	1787	0.00
2	A_g	1445	1389	0.00
3	A_g	1350	1297	0.00
4	A_g	1204	1157	0.00
5	A_g	692	665	0.00
6	A_g	584	561	0.00
7	A_g	366	352	0.00
8	A_g	338	325	0.00
9	A_g	223	215	0.00
10	A_u	583	561	8.80
11	A_u	348	334	10.22
12	A_u	119	114	0.17
13	A_u	14	13	0.04
14	B_g	725	697	0.00
15	B_g	480	461	0.00
16	B_g	181	174	0.00
17	B_u	1810	1740	157.02
18	B_u	1372	1319	223.79
19	B_u	1233	1185	145.71
20	B_u	948	911	157.93
21	B_u	604	580	5.94
22	B_u	476	457	6.54
23	B_u	279	268	8.46
24	B_u	142	137	1.91

Atom	x (Å)	y (Å)
C1	0.165	1.843
C2	0.480	0.547
C3	-0.480	-0.547
C4	-0.165	-1.843
F5	1.099	2.828
F6	-1.099	2.328
F7	1.813	0.184
F8	-1.813	-0.184
F9	1.099	-2.328
F10	-1.099	-2.828

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3337	2.4745	3.6998	1.3581	1.3538	2.3379	2.8316	4.2737	4.8388
C2	1.3337		1.4542	2.4745	2.3644	2.3801	1.3815	2.4059	2.9403	3.7258
C3	2.4745	1.4542		1.3337	3.7258	2.9403	2.4059	1.3815	2.3801	2.3644
C4	3.6998	2.4745	1.3337		4.8388	4.2737	2.8316	2.3379	1.3538	1.3581
F5	1.3581	2.3644	3.7258	4.8388		2.2543	2.7388	4.1896	5.1561	6.0686
F6	1.3538	2.3801	2.9403	4.2737	2.2543		3.6157	2.6113	5.1484	5.1561
F7	2.3379	1.3815	2.4059	2.8316	2.7388	3.6157		3.6440	2.6113	4.1896
F8	2.8316	2.4059	1.3815	2.3379	4.1896	2.6113	3.6440		3.6157	2.7388
F9	4.2737	2.9403	2.3801	1.3538	5.1561	5.1484	2.6113	3.6157		2.2543
F10	4.8388	3.7258	2.3644	1.3581	6.0686	5.1561	4.1896	2.7388	2.2543

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: QCISD/3-21G*

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	125.078	C1	C2	F7	118.861
C2	C1	F5	122.885	C2	C1	F6	124.656
C2	C3	C4	125.078	C2	C3	F8	116.061
C3	C2	F7	116.061	C3	C4	F9	124.656
C3	C4	F10	122.885	C4	C3	F8	118.861
F5	C1	F6	112.459	F9	C4	F10	112.459

	hartrees
Energy at 0K	-745.022932
Energy at 298.15K	-745.023943
HF Energy	-743.935995
Nuclear repulsion energy	559.809056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1844	1772	44.00
2	A	1397	1343	0.36
3	A	1373	1319	105.46
4	A	1141	1096	143.77
5	A	694	667	0.01
6	A	671	645	1.85
7	A	521	501	0.06
8	A	460	442	1.12
9	A	369	354	2.07
10	A	247	238	0.14
11	A	190	183	0.37
12	A	104	100	0.54
13	A	45	43	0.01
14	B	1827	1756	95.57
15	B	1366	1313	164.09
16	B	1236	1188	55.32
17	B	959	922	97.89
18	B	602	578	3.78
19	B	590	567	7.24
20	B	549	528	5.75
21	B	390	375	5.87
22	B	290	278	4.51
23	B	204	196	6.77
24	B	112	107	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.092	1.529	-0.380
C2	0.264	0.681	0.632
C3	-0.264	-0.681	0.632
C4	-0.092	-1.529	-0.380
F5	0.601	2.783	-0.426
F6	-0.601	1.205	-1.501
F7	0.953	1.097	1.759
F8	-0.953	-1.097	1.759
F9	0.601	-1.205	-1.501
F10	-0.601	-2.783	-0.426

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3314	2.4562	3.0627	1.3539	1.3567	2.3456	3.5440	2.9974	4.3667
C2	1.3314		1.4607	2.4562	2.3768	2.3601	1.3845	2.4314	2.8663	3.7232
C3	2.4562	1.4607		1.3314	3.7232	2.8663	2.4314	1.3845	2.3601	2.3768
C4	3.0627	2.4562	1.3314		4.3667	2.9974	3.5440	2.3456	1.3567	1.3539
F5	1.3539	2.3768	3.7232	4.3667		2.2557	2.7818	4.7154	4.1295	5.6933
F6	1.3567	2.3601	2.8663	2.9974	2.2557		3.6123	4.0056	2.6920	4.1295
F7	2.3456	1.3845	2.4314	3.5440	2.7818	3.6123		2.9058	4.0056	4.7154
F8	3.5440	2.4314	1.3845	2.3456	4.7154	4.0056	2.9058		3.6123	2.7818
F9	2.9974	2.8663	2.3601	1.3567	4.1295	2.6920	4.0056	3.6123		2.2557
F10	4.3667	3.7232	2.3768	1.3539	5.6933	4.1295	4.7154	2.7818	2.2557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.148	C1	C2	F7	119.448
C2	C1	F5	124.536	C2	C1	F6	122.804
C2	C3	C4	123.148	C2	C3	F8	117.392
C3	C2	F7	117.392	C3	C4	F9	122.804
C3	C4	F10	124.536	C4	C3	F8	119.448
F5	C1	F6	112.647	F9	C4	F10	112.647

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: QCISD/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)