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	hartrees
Energy at 0K	-231.548686
Energy at 298.15K	-231.552406
HF Energy	-230.646782
Nuclear repulsion energy	175.880094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3162	3043
2	A_g	3143	3025
3	A_g	1997	1922
4	A_g	1510	1454
5	A_g	1414	1361
6	A_g	1168	1124
7	A_g	1032	993
8	A_g	838	807
9	A_g	528	508
10	A_g	219	210
11	A_u	3224	3103
12	A_u	1019	981
13	A_u	879	846
14	A_u	459	442
15	A_u	300	289
16	A_u	66	64
17	B_g	3224	3103
18	B_g	1021	983
19	B_g	873	840
20	B_g	653	629
21	B_g	284	273
22	B_u	3170	3051
23	B_u	3143	3025
24	B_u	2012	1936
25	B_u	1483	1428
26	B_u	1278	1231
27	B_u	1089	1048
28	B_u	838	807
29	B_u	518	498
30	B_u	116	112

Atom	x (Å)	y (Å)	z (Å)
C1	-0.332	0.657	0.000
C2	0.332	-0.657	0.000
C3	0.332	1.798	0.000
C4	-0.332	-1.798	0.000
C5	1.011	2.922	0.000
C6	-1.011	-2.922	0.000
H7	-1.420	0.669	0.000
H8	1.420	-0.669	0.000
H9	1.297	3.407	0.929
H10	1.297	3.407	-0.929
H11	-1.297	-3.407	0.929
H12	-1.297	-3.407	-0.929

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4723	1.3203	2.4544	2.6339	3.6430	1.0876	2.1974	3.3286	3.3286	4.2785	4.2785
C2	1.4723		2.4544	1.3203	3.6430	2.6339	2.1974	1.0876	4.2785	4.2785	3.3286	3.3286
C3	1.3203	2.4544		3.6561	1.3137	4.9075	2.0842	2.6958	2.0934	2.0934	5.5320	5.5320
C4	2.4544	1.3203	3.6561		4.9075	1.3137	2.6958	2.0842	5.5320	5.5320	2.0934	2.0934
C5	2.6339	3.6430	1.3137	4.9075		6.1847	3.3147	3.6147	1.0857	1.0857	6.8006	6.8006
C6	3.6430	2.6339	4.9075	1.3137	6.1847		3.6147	3.3147	6.8006	6.8006	1.0857	1.0857
H7	1.0876	2.1974	2.0842	2.6958	3.3147	3.6147		3.1393	3.9673	3.9673	4.1820	4.1820
H8	2.1974	1.0876	2.6958	2.0842	3.6147	3.3147	3.1393		4.1820	4.1820	3.9673	3.9673
H9	3.3286	4.2785	2.0934	5.5320	1.0857	6.8006	3.9673	4.1820		1.8571	7.2907	7.5235
H10	3.3286	4.2785	2.0934	5.5320	1.0857	6.8006	3.9673	4.1820	1.8571		7.5235	7.2907
H11	4.2785	3.3286	5.5320	2.0934	6.8006	1.0857	4.1820	3.9673	7.2907	7.5235		1.8571
H12	4.2785	3.3286	5.5320	2.0934	6.8006	1.0857	4.1820	3.9673	7.5235	7.2907	1.8571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.932	C1	C2	H8	117.484
C1	C3	C5	179.122	C2	C1	C3	122.932
C2	C1	H7	117.484	C2	C4	C6	179.122
C3	C1	H7	119.584	C3	C5	H9	121.207
C3	C5	H10	121.207	C4	C2	H8	119.584
C4	C6	H11	121.207	C4	C6	H12	121.207
H9	C5	H10	117.584	H11	C6	H12	117.584

All results from a given calculation for C₆H₆ (1,2,4,5-Hexatetraene)

using model chemistry: CCSD(T)/TZVP

States and conformations

	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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All results from a given calculation for C6H6 (1,2,4,5-Hexatetraene)

using model chemistry: CCSD(T)/TZVP

States and conformations

All results from a given calculation for C₆H₆ (1,2,4,5-Hexatetraene)