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	hartrees
Energy at 0K	-231.881890
Energy at 298.15K	-231.885839
HF Energy	-231.617258
Nuclear repulsion energy	175.970689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3189	3037	0.00
2	A_g	3166	3015	0.00
3	A_g	2025	1929	0.00
4	A_g	1519	1447	0.00
5	A_g	1418	1350	0.00
6	A_g	1182	1126	0.00
7	A_g	1047	998	0.00
8	A_g	887	845	0.00
9	A_g	537	511	0.00
10	A_g	234	223	0.00
11	A_u	3246	3092	3.67
12	A_u	1027	978	1.00
13	A_u	924	880	38.98
14	A_u	490	467	3.86
15	A_u	341	325	16.66
16	A_u	80	76	0.60
17	B_g	3246	3092	0.00
18	B_g	1029	980	0.00
19	B_g	893	850	0.00
20	B_g	673	641	0.00
21	B_g	311	296	0.00
22	B_u	3197	3045	4.67
23	B_u	3166	3016	17.36
24	B_u	2044	1947	98.84
25	B_u	1483	1413	0.16
26	B_u	1283	1222	15.81
27	B_u	1111	1058	3.27
28	B_u	887	845	119.72
29	B_u	544	518	33.75
30	B_u	123	117	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.328	0.657	0.000
C2	0.328	-0.657	0.000
C3	0.328	1.801	0.000
C4	-0.328	-1.801	0.000
C5	0.982	2.937	0.000
C6	-0.982	-2.937	0.000
H7	-1.415	0.670	0.000
H8	1.415	-0.670	0.000
H9	1.263	3.427	0.927
H10	1.263	3.427	-0.927
H11	-1.263	-3.427	0.927
H12	-1.263	-3.427	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4684	1.3192	2.4573	2.6300	3.6523	1.0867	2.1910	3.3268	3.3268	4.2906	4.2906
C2	1.4684		2.4573	1.3192	3.6523	2.6300	2.1910	1.0867	4.2906	4.2906	3.3268	3.3268
C3	1.3192	2.4573		3.6607	1.3108	4.9153	2.0778	2.6994	2.0923	2.0923	5.5427	5.5427
C4	2.4573	1.3192	3.6607		4.9153	1.3108	2.6994	2.0778	5.5427	5.5427	2.0923	2.0923
C5	2.6300	3.6523	1.3108	4.9153		6.1933	3.2990	3.6330	1.0854	1.0854	6.8117	6.8117
C6	3.6523	2.6300	4.9153	1.3108	6.1933		3.6330	3.2990	6.8117	6.8117	1.0854	1.0854
H7	1.0867	2.1910	2.0778	2.6994	3.2990	3.6330		3.1316	3.9536	3.9536	4.2037	4.2037
H8	2.1910	1.0867	2.6994	2.0778	3.6330	3.2990	3.1316		4.2037	4.2037	3.9536	3.9536
H9	3.3268	4.2906	2.0923	5.5427	1.0854	6.8117	3.9536	4.2037		1.8534	7.3049	7.5364
H10	3.3268	4.2906	2.0923	5.5427	1.0854	6.8117	3.9536	4.2037	1.8534		7.5364	7.3049
H11	4.2906	3.3268	5.5427	2.0923	6.8117	1.0854	4.2037	3.9536	7.3049	7.5364		1.8534
H12	4.2906	3.3268	5.5427	2.0923	6.8117	1.0854	4.2037	3.9536	7.5364	7.3049	1.8534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.563	C1	C2	H8	117.300
C1	C3	C5	179.946	C2	C1	C3	123.563
C2	C1	H7	117.300	C2	C4	C6	179.946
C3	C1	H7	119.138	C3	C5	H9	121.378
C3	C5	H10	121.378	C4	C2	H8	119.138
C4	C6	H11	121.378	C4	C6	H12	121.378
H9	C5	H10	117.245	H11	C6	H12	117.245

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

using model chemistry: B2PLYP/6-31+G**

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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Number	Element	Mulliken
1	C	-0.212
2	C	-0.212
3	C	-0.005
4	C	-0.005
5	C	-0.260
6	C	-0.260
7	H	0.163
8	H	0.163
9	H	0.157
10	H	0.157
11	H	0.157
12	H	0.157

	x	y	z
x	9.594	5.757	0.000
y	5.757	20.904	0.000
z	0.000	0.000	6.538

<r²>	245.280
(<r²>)^1/2	15.661

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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