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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	-749.810174
Energy at 298.15K
HF Energy	-748.079832
Nuclear repulsion energy	556.938063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1840	1765	0.00
2	A_g	1440	1381	0.00
3	A_g	1308	1254	0.00
4	A_g	1164	1116	0.00
5	A_g	701	672	0.00
6	A_g	577	553	0.00
7	A_g	375	360	0.00
8	A_g	346	332	0.00
9	A_g	218	209	0.00
10	A_u	554	531	2.48
11	A_u	338	324	3.78
12	A_u	108	104	0.09
13	A_u	14i	13i	0.15
14	B_g	604	579	0.00
15	B_g	459	440	0.00
16	B_g	179	172	0.00
17	B_u	1775	1702	322.00
18	B_u	1323	1269	428.38
19	B_u	1197	1148	247.70
20	B_u	938	900	267.36
21	B_u	610	585	5.59
22	B_u	486	466	4.66
23	B_u	286	275	5.36
24	B_u	134	129	0.64

Atom	x (Å)	y (Å)
C1	0.153	1.872
C2	0.467	0.559
C3	-0.467	-0.559
C4	-0.153	-1.872
F5	1.078	2.826
F6	-1.078	2.366
F7	1.785	0.233
F8	-1.785	-0.233
F9	1.078	-2.366
F10	-1.078	-2.826

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3504	2.5088	3.7569	1.3291	1.3266	2.3130	2.8617	4.3383	4.8572
C2	1.3504		1.4565	2.5088	2.3485	2.3779	1.3578	2.3874	2.9883	3.7212
C3	2.5088	1.4565		1.3504	3.7212	2.9883	2.3874	1.3578	2.3779	2.3485
C4	3.7569	2.5088	1.3504		4.8572	4.3383	2.8617	2.3130	1.3266	1.3291
F5	1.3291	2.3485	3.7212	4.8572		2.2049	2.6877	4.1906	5.1926	6.0501
F6	1.3266	2.3779	2.9883	4.3383	2.2049		3.5705	2.6940	5.2006	5.1926
F7	2.3130	1.3578	2.3874	2.8617	2.6877	3.5705		3.6007	2.6940	4.1906
F8	2.8617	2.3874	1.3578	2.3130	4.1906	2.6940	3.6007		3.5705	2.6877
F9	4.3383	2.9883	2.3779	1.3266	5.1926	5.2006	2.6940	3.5705		2.2049
F10	4.8572	3.7212	2.3485	1.3291	6.0501	5.1926	4.1906	2.6877	2.2049

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: MP2/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	126.669	C1	C2	F7	117.318
C2	C1	F5	122.436	C2	C1	F6	125.313
C2	C3	C4	126.669	C2	C3	F8	116.013
C3	C2	F7	116.013	C3	C4	F9	125.313
C3	C4	F10	122.436	C4	C3	F8	117.318
F5	C1	F6	112.252	F9	C4	F10	112.252

	hartrees
Energy at 0K	-749.814505
Energy at 298.15K	-749.815552
HF Energy	-748.082905
Nuclear repulsion energy	560.571159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1837	1762	65.30
2	A	1413	1355	29.53
3	A	1321	1267	138.37
4	A	1121	1075	269.28
5	A	699	670	0.27
6	A	631	605	1.39
7	A	532	510	0.02
8	A	463	444	0.25
9	A	378	362	0.92
10	A	253	243	0.23
11	A	181	173	0.32
12	A	91	88	0.19
13	A	43	41	0.00
14	B	1800	1726	233.22
15	B	1318	1264	289.34
16	B	1177	1129	113.31
17	B	958	919	184.90
18	B	615	590	4.13
19	B	613	588	4.08
20	B	551	529	3.87
21	B	417	399	4.31
22	B	289	277	4.90
23	B	203	195	2.83
24	B	102	98	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.099	1.581	-0.367
C2	0.288	0.666	0.602
C3	-0.288	-0.666	0.602
C4	-0.099	-1.581	-0.367
F5	0.678	2.772	-0.386
F6	-0.678	1.383	-1.426
F7	1.086	0.998	1.656
F8	-1.086	-0.998	1.656
F9	0.678	-1.383	-1.426
F10	-0.678	-2.772	-0.386

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3465	2.4775	3.1690	1.3244	1.3283	2.3260	3.4859	3.2008	4.4226
C2	1.3465		1.4508	2.4775	2.3592	2.3580	1.3637	2.4018	2.9089	3.7054
C3	2.4775	1.4508		1.3465	3.7054	2.9089	2.4018	1.3637	2.3580	2.3592
C4	3.1690	2.4775	1.3465		4.4226	3.2008	3.4859	2.3260	1.3283	1.3244
F5	1.3244	2.3592	3.7054	4.4226		2.2023	2.7365	4.6366	4.2836	5.7081
F6	1.3283	2.3580	2.9089	3.2008	2.2023		3.5725	3.9162	3.0809	4.2836
F7	2.3260	1.3637	2.4018	3.4859	2.7365	3.5725		2.9500	3.9162	4.6366
F8	3.4859	2.4018	1.3637	2.3260	4.6366	3.9162	2.9500		3.5725	2.7365
F9	3.2008	2.9089	2.3580	1.3283	4.2836	3.0809	3.9162	3.5725		2.2023
F10	4.4226	3.7054	2.3592	1.3244	5.7081	4.2836	4.6366	2.7365	2.2023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.628	C1	C2	F7	118.241
C2	C1	F5	124.090	C2	C1	F6	123.664
C2	C3	C4	124.628	C2	C3	F8	117.128
C3	C2	F7	117.128	C3	C4	F9	123.664
C3	C4	F10	124.090	C4	C3	F8	118.241
F5	C1	F6	112.239	F9	C4	F10	112.239

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)