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	hartrees
Energy at 0K	-231.686140
Energy at 298.15K	-231.689977
HF Energy	-230.661681
Nuclear repulsion energy	175.950152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3161	3161
2	A_g	3133	3133
3	A_g	1995	1995
4	A_g	1503	1503
5	A_g	1405	1405
6	A_g	1165	1165
7	A_g	1030	1030
8	A_g	868	868
9	A_g	526	526
10	A_g	221	221
11	A_u	3215	3215
12	A_u	1017	1017
13	A_u	909	909
14	A_u	481	481
15	A_u	331	331
16	A_u	77	77
17	B_g	3215	3215
18	B_g	1019	1019
19	B_g	878	878
20	B_g	659	659
21	B_g	302	302
22	B_u	3168	3168
23	B_u	3133	3133
24	B_u	2009	2009
25	B_u	1470	1470
26	B_u	1265	1265
27	B_u	1087	1087
28	B_u	869	869
29	B_u	523	523
30	B_u	117	117

Atom	x (Å)	y (Å)	z (Å)
C1	-0.331	0.656	0.000
C2	0.331	-0.656	0.000
C3	0.331	1.798	0.000
C4	-0.331	-1.798	0.000
C5	0.999	2.929	0.000
C6	-0.999	-2.929	0.000
H7	-1.417	0.672	0.000
H8	1.417	-0.672	0.000
H9	1.283	3.411	0.929
H10	1.283	3.411	-0.929
H11	-1.283	-3.411	0.929
H12	-1.283	-3.411	-0.929

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4704	1.3200	2.4543	2.6333	3.6467	1.0853	2.1954	3.3249	3.3249	4.2790	4.2790
C2	1.4704		2.4543	1.3200	3.6467	2.6333	2.1954	1.0853	4.2790	4.2790	3.3249	3.3249
C3	1.3200	2.4543		3.6564	1.3133	4.9104	2.0791	2.6979	2.0903	2.0903	5.5317	5.5317
C4	2.4543	1.3200	3.6564		4.9104	1.3133	2.6979	2.0791	5.5317	5.5317	2.0903	2.0903
C5	2.6333	3.6467	1.3133	4.9104		6.1890	3.3058	3.6249	1.0842	1.0842	6.8015	6.8015
C6	3.6467	2.6333	4.9104	1.3133	6.1890		3.6249	3.3058	6.8015	6.8015	1.0842	1.0842
H7	1.0853	2.1954	2.0791	2.6979	3.3058	3.6249		3.1358	3.9559	3.9559	4.1895	4.1895
H8	2.1954	1.0853	2.6979	2.0791	3.6249	3.3058	3.1358		4.1895	4.1895	3.9559	3.9559
H9	3.3249	4.2790	2.0903	5.5317	1.0842	6.8015	3.9559	4.1895		1.8575	7.2882	7.5212
H10	3.3249	4.2790	2.0903	5.5317	1.0842	6.8015	3.9559	4.1895	1.8575		7.5212	7.2882
H11	4.2790	3.3249	5.5317	2.0903	6.8015	1.0842	4.1895	3.9559	7.2882	7.5212		1.8575
H12	4.2790	3.3249	5.5317	2.0903	6.8015	1.0842	4.1895	3.9559	7.5212	7.2882	1.8575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.084	C1	C2	H8	117.616
C1	C3	C5	179.561	C2	C1	C3	123.084
C2	C1	H7	117.616	C2	C4	C6	179.561
C3	C1	H7	119.300	C3	C5	H9	121.057
C3	C5	H10	121.057	C4	C2	H8	119.300
C4	C6	H11	121.057	C4	C6	H12	121.057
H9	C5	H10	117.885	H11	C6	H12	117.885

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

using model chemistry: CCSD(T)/Def2TZVPP

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)/Def2TZVPP

States and conformations

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