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	hartrees
Energy at 0K	-232.025328
Energy at 298.15K	-232.029335
HF Energy	-231.677564
Nuclear repulsion energy	176.938962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3159	3159	0.00
2	A_g	3136	3136	0.00
3	A_g	2014	2014	0.00
4	A_g	1505	1505	0.00
5	A_g	1405	1405	0.00
6	A_g	1173	1173	0.00
7	A_g	1040	1040	0.00
8	A_g	890	890	0.00
9	A_g	539	539	0.00
10	A_g	232	232	0.00
11	A_u	3212	3212	1.73
12	A_u	1018	1018	2.08
13	A_u	931	931	35.21
14	A_u	496	496	3.16
15	A_u	354	354	12.95
16	A_u	83	83	0.65
17	B_g	3212	3212	0.00
18	B_g	1020	1020	0.00
19	B_g	902	902	0.00
20	B_g	683	683	0.00
21	B_g	317	317	0.00
22	B_u	3169	3169	2.80
23	B_u	3137	3137	14.12
24	B_u	2035	2035	117.19
25	B_u	1468	1468	0.51
26	B_u	1273	1273	15.76
27	B_u	1106	1106	3.08
28	B_u	891	891	99.91
29	B_u	547	547	32.97
30	B_u	123	123	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.326	0.654	0.000
C2	0.326	-0.654	0.000
C3	0.326	1.791	0.000
C4	-0.326	-1.791	0.000
C5	0.979	2.918	0.000
C6	-0.979	-2.918	0.000
H7	-1.410	0.670	0.000
H8	1.410	-0.670	0.000
H9	1.260	3.406	0.924
H10	1.260	3.406	-0.924
H11	-1.260	-3.406	0.924
H12	-1.260	-3.406	-0.924

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4623	1.3107	2.4453	2.6127	3.6312	1.0837	2.1835	3.3078	3.3078	4.2673	4.2673
C2	1.4623		2.4453	1.3107	3.6312	2.6127	2.1835	1.0837	4.2673	4.2673	3.3078	3.3078
C3	1.3107	2.4453		3.6409	1.3020	4.8863	2.0667	2.6888	2.0818	2.0818	5.5115	5.5115
C4	2.4453	1.3107	3.6409		4.8863	1.3020	2.6888	2.0667	5.5115	5.5115	2.0818	2.0818
C5	2.6127	3.6312	1.3020	4.8863		6.1551	3.2801	3.6134	1.0824	1.0824	6.7715	6.7715
C6	3.6312	2.6127	4.8863	1.3020	6.1551		3.6134	3.2801	6.7715	6.7715	1.0824	1.0824
H7	1.0837	2.1835	2.0667	2.6888	3.2801	3.6134		3.1218	3.9329	3.9329	4.1818	4.1818
H8	2.1835	1.0837	2.6888	2.0667	3.6134	3.2801	3.1218		4.1818	4.1818	3.9329	3.9329
H9	3.3078	4.2673	2.0818	5.5115	1.0824	6.7715	3.9329	4.1818		1.8487	7.2627	7.4943
H10	3.3078	4.2673	2.0818	5.5115	1.0824	6.7715	3.9329	4.1818	1.8487		7.4943	7.2627
H11	4.2673	3.3078	5.5115	2.0818	6.7715	1.0824	4.1818	3.9329	7.2627	7.4943		1.8487
H12	4.2673	3.3078	5.5115	2.0818	6.7715	1.0824	4.1818	3.9329	7.4943	7.2627	1.8487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.634	C1	C2	H8	117.326
C1	C3	C5	179.791	C2	C1	C3	123.634
C2	C1	H7	117.326	C2	C4	C6	179.791
C3	C1	H7	119.040	C3	C5	H9	121.356
C3	C5	H10	121.356	C4	C2	H8	119.040
C4	C6	H11	121.356	C4	C6	H12	121.356
H9	C5	H10	117.288	H11	C6	H12	117.288

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

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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: B2PLYP=FULL/6-311+G(3df,2p)

States and conformations

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