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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	-749.673009
Energy at 298.15K
HF Energy	-748.029217
Nuclear repulsion energy	559.522728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1898	1821	0.00
2	A_g	1474	1414	0.00
3	A_g	1367	1312	0.00
4	A_g	1202	1153	0.00
5	A_g	720	691	0.00
6	A_g	590	566	0.00
7	A_g	380	364	0.00
8	A_g	352	338	0.00
9	A_g	222	213	0.00
10	A_u	572	548	4.90
11	A_u	352	338	5.17
12	A_u	112	107	0.07
13	A_u	17i	17i	0.10
14	B_g	640	614	0.00
15	B_g	486	467	0.00
16	B_g	183	176	0.00
17	B_u	1831	1757	321.22
18	B_u	1390	1333	396.17
19	B_u	1238	1188	309.22
20	B_u	966	927	266.57
21	B_u	626	601	6.19
22	B_u	499	479	4.30
23	B_u	286	274	6.33
24	B_u	138	132	0.89

Atom	x (Å)	y (Å)
C1	0.158	1.866
C2	0.474	0.560
C3	-0.474	-0.560
C4	-0.158	-1.866
F5	1.069	2.821
F6	-1.069	2.347
F7	1.780	0.225
F8	-1.780	-0.225
F9	1.069	-2.347
F10	-1.069	-2.821

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3439	2.5065	3.7449	1.3198	1.3181	2.3074	2.8508	4.3103	4.8450
C2	1.3439		1.4673	2.5065	2.3385	2.3617	1.3480	2.3871	2.9671	3.7164
C3	2.5065	1.4673		1.3439	3.7164	2.9671	2.3871	1.3480	2.3617	2.3385
C4	3.7449	2.5065	1.3439		4.8450	4.3103	2.8508	2.3074	1.3181	1.3198
F5	1.3198	2.3385	3.7164	4.8450		2.1893	2.6924	4.1705	5.1687	6.0338
F6	1.3181	2.3617	2.9671	4.3103	2.1893		3.5528	2.6685	5.1584	5.1687
F7	2.3074	1.3480	2.3871	2.8508	2.6924	3.5528		3.5885	2.6685	4.1705
F8	2.8508	2.3871	1.3480	2.3074	4.1705	2.6685	3.5885		3.5528	2.6924
F9	4.3103	2.9671	2.3617	1.3181	5.1687	5.1584	2.6685	3.5528		2.1893
F10	4.8450	3.7164	2.3385	1.3198	6.0338	5.1687	4.1705	2.6924	2.1893

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: QCISD/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	126.098	C1	C2	F7	117.997
C2	C1	F5	122.779	C2	C1	F6	125.040
C2	C3	C4	126.098	C2	C3	F8	115.905
C3	C2	F7	115.905	C3	C4	F9	125.040
C3	C4	F10	122.779	C4	C3	F8	117.997
F5	C1	F6	112.181	F9	C4	F10	112.181

	hartrees
Energy at 0K	-749.674147
Energy at 298.15K	-749.675339
HF Energy	-748.030197
Nuclear repulsion energy	563.724805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1891	1814	62.38
2	A	1449	1390	13.77
3	A	1384	1328	171.18
4	A	1162	1115	279.57
5	A	719	690	0.15
6	A	659	632	1.56
7	A	542	520	0.04
8	A	478	458	0.50
9	A	382	367	0.98
10	A	257	246	0.24
11	A	188	180	0.36
12	A	98	94	0.29
13	A	46	44	0.00
14	B	1863	1787	204.80
15	B	1387	1330	275.31
16	B	1234	1184	115.22
17	B	987	946	182.06
18	B	631	605	6.50
19	B	621	595	3.30
20	B	566	543	4.18
21	B	422	404	4.23
22	B	296	284	3.95
23	B	209	200	4.23
24	B	109	105	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.093	1.571	-0.374
C2	0.276	0.678	0.608
C3	-0.276	-0.678	0.608
C4	-0.093	-1.571	-0.374
F5	0.625	2.775	-0.389
F6	-0.625	1.329	-1.455
F7	1.006	1.031	1.689
F8	-1.006	-1.031	1.689
F9	0.625	-1.329	-1.455
F10	-0.625	-2.775	-0.389

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3403	2.4822	3.1478	1.3164	1.3203	2.3198	3.4976	3.1407	4.4054
C2	1.3403		1.4644	2.4822	2.3482	2.3440	1.3507	2.3939	2.9000	3.7058
C3	2.4822	1.4644		1.3403	3.7058	2.9000	2.3939	1.3507	2.3440	2.3482
C4	3.1478	2.4822	1.3403		4.4054	3.1407	3.4976	2.3198	1.3203	1.3164
F5	1.3164	2.3482	3.7058	4.4054		2.1889	2.7397	4.6327	4.2407	5.6895
F6	1.3203	2.3440	2.9000	3.1407	2.1889		3.5545	3.9494	2.9381	4.2407
F7	2.3198	1.3507	2.3939	3.4976	2.7397	3.5545		2.8803	3.9494	4.6327
F8	3.4976	2.3939	1.3507	2.3198	4.6327	3.9494	2.8803		3.5545	2.7397
F9	3.1407	2.9000	2.3440	1.3203	4.2407	2.9381	3.9494	3.5545		2.1889
F10	4.4054	3.7058	2.3482	1.3164	5.6895	4.2407	4.6327	2.7397	2.1889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.452	C1	C2	F7	119.098
C2	C1	F5	124.232	C2	C1	F6	123.527
C2	C3	C4	124.452	C2	C3	F8	116.448
C3	C2	F7	116.448	C3	C4	F9	123.527
C3	C4	F10	124.232	C4	C3	F8	119.098
F5	C1	F6	112.230	F9	C4	F10	112.230

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)