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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	-750.014033
Energy at 298.15K
HF Energy	-748.274428
Nuclear repulsion energy	561.942945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1847	1751	0.00
2	A_g	1441	1366	0.00
3	A_g	1343	1273	0.00
4	A_g	1201	1138	0.00
5	A_g	721	683	0.00
6	A_g	593	562	0.00
7	A_g	382	362	0.00
8	A_g	357	339	0.00
9	A_g	224	212	0.00
10	A_u	521	494	2.20
11	A_u	328	311	3.73
12	A_u	100	95	0.12
13	A_u	51i	48i	0.13
14	B_g	531	503	0.00
15	B_g	429	407	0.00
16	B_g	175	166	0.00
17	B_u	1782	1689	356.99
18	B_u	1362	1291	469.36
19	B_u	1228	1164	274.08
20	B_u	968	917	266.12
21	B_u	630	597	5.62
22	B_u	504	478	4.36
23	B_u	294	279	5.86
24	B_u	137	130	0.78

Atom	x (Å)	y (Å)
C1	0.153	1.858
C2	0.465	0.557
C3	-0.465	-0.557
C4	-0.153	-1.858
F5	1.066	2.804
F6	-1.066	2.343
F7	1.771	0.233
F8	-1.771	-0.233
F9	1.066	-2.343
F10	-1.066	-2.804

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3374	2.4928	3.7279	1.3152	1.3130	2.2926	2.8409	4.2989	4.8189
C2	1.3374		1.4520	2.4928	2.3261	2.3530	1.3448	2.3713	2.9620	3.6941
C3	2.4928	1.4520		1.3374	3.6941	2.9620	2.3713	1.3448	2.3530	2.3261
C4	3.7279	2.4928	1.3374		4.8189	4.2989	2.8409	2.2926	1.3130	1.3152
F5	1.3152	2.3261	3.6941	4.8189		2.1822	2.6664	4.1558	5.1475	6.0005
F6	1.3130	2.3530	2.9620	4.2989	2.1822		3.5360	2.6703	5.1490	5.1475
F7	2.2926	1.3448	2.3713	2.8409	2.6664	3.5360		3.5714	2.6703	4.1558
F8	2.8409	2.3713	1.3448	2.2926	4.1558	2.6703	3.5714		3.5360	2.6664
F9	4.2989	2.9620	2.3530	1.3130	5.1475	5.1490	2.6703	3.5360		2.1822
F10	4.8189	3.6941	2.3261	1.3152	6.0005	5.1475	4.1558	2.6664	2.1822

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: MP2/TZVP

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	126.636	C1	C2	F7	117.459
C2	C1	F5	122.545	C2	C1	F6	125.195
C2	C3	C4	126.636	C2	C3	F8	115.906
C3	C2	F7	115.906	C3	C4	F9	125.195
C3	C4	F10	122.545	C4	C3	F8	117.459
F5	C1	F6	112.259	F9	C4	F10	112.259

	hartrees
Energy at 0K	-750.020067
Energy at 298.15K	-750.021239
HF Energy	-748.278270
Nuclear repulsion energy	565.154248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1842	1746	68.15
2	A	1415	1341	17.15
3	A	1358	1287	164.93
4	A	1158	1097	281.84
5	A	721	683	0.15
6	A	652	618	1.19
7	A	538	510	0.04
8	A	477	452	0.40
9	A	386	366	1.01
10	A	263	249	0.22
11	A	183	174	0.42
12	A	94	89	0.27
13	A	44	42	0.00
14	B	1810	1716	244.39
15	B	1356	1285	316.90
16	B	1211	1148	130.67
17	B	990	938	182.88
18	B	636	603	6.67
19	B	619	587	2.15
20	B	562	533	4.26
21	B	430	408	3.95
22	B	295	280	5.12
23	B	207	196	3.06
24	B	105	100	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.103	1.579	-0.361
C2	0.298	0.659	0.584
C3	-0.298	-0.659	0.584
C4	-0.103	-1.579	-0.361
F5	0.679	2.756	-0.373
F6	-0.679	1.397	-1.403
F7	1.099	0.964	1.627
F8	-1.099	-0.964	1.627
F9	0.679	-1.397	-1.403
F10	-0.679	-2.756	-0.373

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3333	2.4617	3.1639	1.3105	1.3153	2.3069	3.4444	3.2046	4.4044
C2	1.3333		1.4461	2.4617	2.3363	2.3340	1.3499	2.3819	2.8841	3.6782
C3	2.4617	1.4461		1.3333	3.6782	2.8841	2.3819	1.3499	2.3340	2.3363
C4	3.1639	2.4617	1.3333		4.4044	3.2046	3.4444	2.3069	1.3153	1.3105
F5	1.3105	2.3363	3.6782	4.4044		2.1799	2.7175	4.5824	4.2785	5.6764
F6	1.3153	2.3340	2.8841	3.2046	2.1799		3.5395	3.8640	3.1062	4.2785
F7	2.3069	1.3499	2.3819	3.4444	2.7175	3.5395		2.9240	3.8640	4.5824
F8	3.4444	2.3819	1.3499	2.3069	4.5824	3.8640	2.9240		3.5395	2.7175
F9	3.2046	2.8841	2.3340	1.3153	4.2785	3.1062	3.8640	3.5395		2.1799
F10	4.4044	3.6782	2.3363	1.3105	5.6764	4.2785	4.5824	2.7175	2.1799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.627	C1	C2	F7	118.575
C2	C1	F5	124.178	C2	C1	F6	123.580
C2	C3	C4	124.627	C2	C3	F8	116.797
C3	C2	F7	116.797	C3	C4	F9	123.580
C3	C4	F10	124.178	C4	C3	F8	118.575
F5	C1	F6	112.236	F9	C4	F10	112.236

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)