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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	-748.609267
Energy at 298.15K
HF Energy	-747.741371
Nuclear repulsion energy	553.633369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1975	1852	0.00
2	A_g	1479	1387	0.00
3	A_g	1364	1279	0.00
4	A_g	1213	1138	0.00
5	A_g	711	667	0.00
6	A_g	586	549	0.00
7	A_g	380	356	0.00
8	A_g	350	328	0.00
9	A_g	230	216	0.00
10	A_u	567	532	10.39
11	A_u	337	316	18.71
12	A_u	115	108	0.64
13	A_u	35i	33i	0.13
14	B_g	638	599	0.00
15	B_g	468	439	0.00
16	B_g	181	169	0.00
17	B_u	1904	1785	261.95
18	B_u	1384	1298	300.29
19	B_u	1237	1160	213.33
20	B_u	969	909	221.40
21	B_u	616	578	8.23
22	B_u	485	455	9.39
23	B_u	298	280	10.10
24	B_u	141	132	1.96

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	1.097	2.832
F6	-1.097	2.370
F7	1.799	0.233
F8	-1.799	-0.233
F9	1.097	-2.370
F10	-1.097	-2.832

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3263	2.5023	3.7310	1.3537	1.3527	2.3114	2.8634	4.3327	4.8556
C2	1.3263		1.4565	2.5023	2.3537	2.3799	1.3832	2.3935	3.0065	3.7376
C3	2.5023	1.4565		1.3263	3.7376	3.0065	2.3935	1.3832	2.3799	2.3537
C4	3.7310	2.5023	1.3263		4.8556	4.3327	2.8634	2.3114	1.3527	1.3537
F5	1.3537	2.3537	3.7376	4.8556		2.2412	2.6923	4.2169	5.2027	6.0744
F6	1.3527	2.3799	3.0065	4.3327	2.2412		3.5987	2.6968	5.2234	5.2027
F7	2.3114	1.3832	2.3935	2.8634	2.6923	3.5987		3.6280	2.6968	4.2169
F8	2.8634	2.3935	1.3832	2.3114	4.2169	2.6968	3.6280		3.5987	2.6923
F9	4.3327	3.0065	2.3799	1.3527	5.2027	5.2234	2.6968	3.5987		2.2412
F10	4.8556	3.7376	2.3537	1.3537	6.0744	5.2027	4.2169	2.6923	2.2412

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: CISD/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	128.049	C1	C2	F7	117.081
C2	C1	F5	122.867	C2	C1	F6	125.325
C2	C3	C4	128.049	C2	C3	F8	114.870
C3	C2	F7	114.870	C3	C4	F9	125.325
C3	C4	F10	122.867	C4	C3	F8	117.081
F5	C1	F6	111.808	F9	C4	F10	111.808

	hartrees
Energy at 0K	-748.611009
Energy at 298.15K	-748.612146
HF Energy	-747.742028
Nuclear repulsion energy	557.217976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1968	1846	65.13
2	A	1452	1362	13.38
3	A	1383	1297	118.30
4	A	1165	1093	214.82
5	A	717	672	0.12
6	A	689	646	1.58
7	A	524	491	0.33
8	A	466	437	2.51
9	A	379	356	2.82
10	A	263	246	0.02
11	A	188	176	0.55
12	A	99	92	0.93
13	A	45	42	0.00
14	B	1932	1812	160.09
15	B	1384	1298	202.79
16	B	1243	1165	88.81
17	B	985	924	152.02
18	B	622	584	3.37
19	B	615	577	8.42
20	B	553	519	10.05
21	B	410	384	11.49
22	B	293	275	8.56
23	B	213	200	7.59
24	B	112	105	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.170	1.579	-0.368
C2	0.150	0.712	0.579
C3	-0.150	-0.712	0.579
C4	0.170	-1.579	-0.368
F5	0.150	2.890	-0.349
F6	-0.848	1.234	-1.490
F7	0.814	1.180	1.699
F8	-0.814	-1.180	1.699
F9	0.848	-1.234	-1.490
F10	-0.150	-2.890	-0.349

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3229	2.4787	3.1765	1.3490	1.3561	2.3232	3.5067	3.1955	4.4688
C2	1.3229		1.4546	2.4787	2.3672	2.3555	1.3838	2.4004	2.9247	3.7309
C3	2.4787	1.4546		1.3229	3.7309	2.9247	2.4004	1.3838	2.3555	2.3672
C4	3.1765	2.4787	1.3229		4.4688	3.1955	3.5067	2.3232	1.3561	1.3490
F5	1.3490	2.3672	3.7309	4.4688		2.2447	2.7490	4.6564	4.3354	5.7870
F6	1.3561	2.3555	2.9247	3.1955	2.2447		3.5965	3.9997	2.9948	4.3354
F7	2.3232	1.3838	2.4004	3.5067	2.7490	3.5965		2.8669	3.9997	4.6564
F8	3.5067	2.4004	1.3838	2.3232	4.6564	3.9997	2.8669		3.5965	2.7490
F9	3.1955	2.9247	2.3555	1.3561	4.3354	2.9948	3.9997	3.5965		2.2447
F10	4.4688	3.7309	2.3672	1.3490	5.7870	4.3354	4.6564	2.7490	2.2447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.289	C1	C2	F7	118.240
C2	C1	F5	124.734	C2	C1	F6	123.103
C2	C3	C4	126.289	C2	C3	F8	115.462
C3	C2	F7	115.462	C3	C4	F9	123.103
C3	C4	F10	124.734	C4	C3	F8	118.240
F5	C1	F6	112.155	F9	C4	F10	112.155

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: CISD/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)