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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	-750.371673
Energy at 298.15K
HF Energy	-748.278886
Nuclear repulsion energy	563.150372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1850	1757	0.00
2	A_g	1460	1386	0.00
3	A_g	1359	1290	0.00
4	A_g	1207	1146	0.00
5	A_g	724	687	0.00
6	A_g	594	564	0.00
7	A_g	381	362	0.00
8	A_g	355	337	0.00
9	A_g	221	210	0.00
10	A_u	566	538	2.47
11	A_u	347	330	3.06
12	A_u	109	104	0.04
13	A_u	24i	23i	0.11
14	B_g	624	593	0.00
15	B_g	476	452	0.00
16	B_g	182	173	0.00
17	B_u	1787	1697	351.79
18	B_u	1376	1307	418.51
19	B_u	1243	1181	263.74
20	B_u	970	921	253.04
21	B_u	628	596	6.10
22	B_u	501	476	3.58
23	B_u	289	274	4.95
24	B_u	137	130	0.59

Atom	x (Å)	y (Å)
C1	0.153	1.854
C2	0.467	0.553
C3	-0.467	-0.553
C4	-0.153	-1.854
F5	1.064	2.799
F6	-1.064	2.337
F7	1.767	0.229
F8	-1.767	-0.229
F9	1.064	-2.337
F10	-1.064	-2.799

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3383	2.4864	3.7214	1.3118	1.3094	2.2905	2.8335	4.2893	4.8098
C2	1.3383		1.4483	2.4864	2.3234	2.3507	1.3399	2.3673	2.9515	3.6852
C3	2.4864	1.4483		1.3383	3.6852	2.9515	2.3673	1.3399	2.3507	2.3234
C4	3.7214	2.4864	1.3383		4.8098	4.2893	2.8335	2.2905	1.3094	1.3118
F5	1.3118	2.3234	3.6852	4.8098		2.1769	2.6645	4.1450	5.1361	5.9884
F6	1.3094	2.3507	2.9515	4.2893	2.1769		3.5297	2.6608	5.1358	5.1361
F7	2.2905	1.3399	2.3673	2.8335	2.6645	3.5297		3.5638	2.6608	4.1450
F8	2.8335	2.3673	1.3399	2.2905	4.1450	2.6608	3.5638		3.5297	2.6645
F9	4.2893	2.9515	2.3507	1.3094	5.1361	5.1358	2.6608	3.5297		2.1769
F10	4.8098	3.6852	2.3234	1.3118	5.9884	5.1361	4.1450	2.6645	2.1769

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: MP2/cc-pVTZ

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	126.268	C1	C2	F7	117.572
C2	C1	F5	122.501	C2	C1	F6	125.199
C2	C3	C4	126.268	C2	C3	F8	116.161
C3	C2	F7	116.161	C3	C4	F9	125.199
C3	C4	F10	122.501	C4	C3	F8	117.572
F5	C1	F6	112.299	F9	C4	F10	112.299

	hartrees
Energy at 0K	-750.375158
Energy at 298.15K	-750.376371
HF Energy	-748.281525
Nuclear repulsion energy	566.846599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1845	1752	66.36
2	A	1431	1359	20.27
3	A	1373	1303	162.61
4	A	1166	1107	262.53
5	A	723	686	0.17
6	A	657	623	1.55
7	A	545	517	0.00
8	A	479	455	0.20
9	A	384	365	0.82
10	A	259	246	0.26
11	A	186	177	0.33
12	A	95	91	0.16
13	A	47	45	0.00
14	B	1815	1723	243.02
15	B	1370	1301	285.12
16	B	1227	1165	110.80
17	B	993	942	173.25
18	B	635	603	5.47
19	B	626	595	3.90
20	B	568	539	3.26
21	B	427	405	3.32
22	B	297	282	4.14
23	B	209	198	2.74
24	B	106	101	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.096	1.566	-0.368
C2	0.282	0.665	0.598
C3	-0.282	-0.665	0.598
C4	-0.096	-1.566	-0.368
F5	0.652	2.749	-0.382
F6	-0.652	1.357	-1.424
F7	1.045	1.003	1.653
F8	-1.045	-1.003	1.653
F9	0.652	-1.357	-1.424
F10	-0.652	-2.749	-0.382

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3344	2.4599	3.1374	1.3078	1.3111	2.3025	3.4616	3.1568	4.3792
C2	1.3344		1.4439	2.4599	2.3331	2.3329	1.3448	2.3777	2.8833	3.6726
C3	2.4599	1.4439		1.3344	3.6726	2.8833	2.3777	1.3448	2.3329	2.3331
C4	3.1374	2.4599	1.3344		4.3792	3.1568	3.4616	2.3025	1.3111	1.3078
F5	1.3078	2.3331	3.6726	4.3792		2.1742	2.7100	4.5934	4.2357	5.6508
F6	1.3111	2.3329	2.8833	3.1568	2.1742		3.5319	3.8973	3.0105	4.2357
F7	2.3025	1.3448	2.3777	3.4616	2.7100	3.5319		2.8968	3.8973	4.5934
F8	3.4616	2.3777	1.3448	2.3025	4.5934	3.8973	2.8968		3.5319	2.7100
F9	3.1568	2.8833	2.3329	1.3111	4.2357	3.0105	3.8973	3.5319		2.1742
F10	4.3792	3.6726	2.3331	1.3078	5.6508	4.2357	4.5934	2.7100	2.1742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.555	C1	C2	F7	118.499
C2	C1	F5	124.020	C2	C1	F6	123.732
C2	C3	C4	124.555	C2	C3	F8	116.946
C3	C2	F7	116.946	C3	C4	F9	123.732
C3	C4	F10	124.020	C4	C3	F8	118.499
F5	C1	F6	112.241	F9	C4	F10	112.241

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: MP2/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)