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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	-749.816235
Energy at 298.15K
HF Energy	-748.082458
Nuclear repulsion energy	558.030755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1896	1829	0.00
2	A_g	1462	1410	0.00
3	A_g	1341	1293	0.00
4	A_g	1187	1145	0.00
5	A_g	712	686	0.00
6	A_g	584	563	0.00
7	A_g	379	365	0.00
8	A_g	351	339	0.00
9	A_g	220	212	0.00
10	A_u	576	555	3.41
11	A_u	344	332	5.41
12	A_u	111	107	0.19
13	A_u	5i	5i	0.13
14	B_g	631	608	0.00
15	B_g	468	451	0.00
16	B_g	182	176	0.00
17	B_u	1830	1765	289.50
18	B_u	1360	1312	400.29
19	B_u	1227	1183	274.19
20	B_u	957	923	268.41
21	B_u	621	599	7.17
22	B_u	493	476	5.39
23	B_u	292	281	6.34
24	B_u	135	131	0.77

Atom	x (Å)	y (Å)
C1	0.154	1.870
C2	0.469	0.564
C3	-0.469	-0.564
C4	-0.154	-1.870
F5	1.073	2.825
F6	-1.073	2.363
F7	1.781	0.236
F8	-1.781	-0.236
F9	1.073	-2.363
F10	-1.073	-2.825

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3433	2.5126	3.7526	1.3251	1.3228	2.3057	2.8604	4.3317	4.8528
C2	1.3433		1.4674	2.5126	2.3403	2.3698	1.3524	2.3885	2.9889	3.7235
C3	2.5126	1.4674		1.3433	3.7235	2.9889	2.3885	1.3524	2.3698	2.3403
C4	3.7526	2.5126	1.3433		4.8528	4.3317	2.8604	2.3057	1.3228	1.3251
F5	1.3251	2.3403	3.7235	4.8528		2.1949	2.6843	4.1852	5.1884	6.0440
F6	1.3228	2.3698	2.9889	4.3317	2.1949		3.5598	2.6940	5.1909	5.1884
F7	2.3057	1.3524	2.3885	2.8604	2.6843	3.5598		3.5936	2.6940	4.1852
F8	2.8604	2.3885	1.3524	2.3057	4.1852	2.6940	3.5936		3.5598	2.6843
F9	4.3317	2.9889	2.3698	1.3228	5.1884	5.1909	2.6940	3.5598		2.1949
F10	4.8528	3.7235	2.3403	1.3251	6.0440	5.1884	4.1852	2.6843	2.1949

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: CCD/aug-cc-pVDZ

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	126.684	C1	C2	F7	117.592
C2	C1	F5	122.572	C2	C1	F6	125.453
C2	C3	C4	126.684	C2	C3	F8	115.724
C3	C2	F7	115.724	C3	C4	F9	125.453
C3	C4	F10	122.572	C4	C3	F8	117.592
F5	C1	F6	111.975	F9	C4	F10	111.975

	hartrees
Energy at 0K	-749.819876
Energy at 298.15K	-749.821022
HF Energy	-748.085655
Nuclear repulsion energy	561.433426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1893	1826	58.02
2	A	1435	1384	22.24
3	A	1356	1308	151.39
4	A	1148	1107	263.69
5	A	710	685	0.17
6	A	651	628	1.21
7	A	537	518	0.07
8	A	469	453	0.64
9	A	380	367	1.25
10	A	258	249	0.11
11	A	185	178	0.30
12	A	93	89	0.29
13	A	43	41	0.00
14	B	1860	1794	200.27
15	B	1358	1310	271.84
16	B	1213	1170	117.93
17	B	978	943	188.68
18	B	632	610	1.80
19	B	625	603	7.55
20	B	559	539	4.10
21	B	423	408	5.16
22	B	293	283	5.18
23	B	206	199	3.50
24	B	105	101	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.100	1.587	-0.366
C2	0.289	0.672	0.593
C3	-0.289	-0.672	0.593
C4	-0.100	-1.587	-0.366
F5	0.666	2.781	-0.374
F6	-0.666	1.392	-1.429
F7	1.076	0.992	1.652
F8	-1.076	-0.992	1.652
F9	0.666	-1.392	-1.429
F10	-0.666	-2.781	-0.374

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3393	2.4852	3.1810	1.3208	1.3249	2.3188	3.4792	3.2136	4.4347
C2	1.3393		1.4631	2.4852	2.3505	2.3496	1.3567	2.3981	2.9140	3.7107
C3	2.4852	1.4631		1.3393	3.7107	2.9140	2.3981	1.3567	2.3496	2.3505
C4	3.1810	2.4852	1.3393		4.4347	3.2136	3.4792	2.3188	1.3249	1.3208
F5	1.3208	2.3505	3.7107	4.4347		2.1944	2.7335	4.6227	4.3039	5.7186
F6	1.3249	2.3496	2.9140	3.2136	2.1944		3.5614	3.9166	3.0865	4.3039
F7	2.3188	1.3567	2.3981	3.4792	2.7335	3.5614		2.9260	3.9166	4.6227
F8	3.4792	2.3981	1.3567	2.3188	4.6227	3.9166	2.9260		3.5614	2.7335
F9	3.2136	2.9140	2.3496	1.3249	4.3039	3.0865	3.9166	3.5614		2.1944
F10	4.4347	3.7107	2.3505	1.3208	5.7186	4.3039	4.6227	2.7335	2.1944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.884	C1	C2	F7	118.647
C2	C1	F5	124.161	C2	C1	F6	123.747
C2	C3	C4	124.884	C2	C3	F8	116.469
C3	C2	F7	116.469	C3	C4	F9	123.747
C3	C4	F10	124.161	C4	C3	F8	118.647
F5	C1	F6	112.087	F9	C4	F10	112.087

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)