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	hartrees
Energy at 0K	-231.936553
Energy at 298.15K	-231.940589
HF Energy	-231.936553
Nuclear repulsion energy	177.214243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3155	3034	0.00
2	A_g	3129	3009	0.00
3	A_g	2039	1961	0.00
4	A_g	1505	1448	0.00
5	A_g	1392	1339	0.00
6	A_g	1175	1130	0.00
7	A_g	1045	1005	0.00
8	A_g	888	854	0.00
9	A_g	544	523	0.00
10	A_g	234	225	0.00
11	A_u	3203	3081	1.46
12	A_u	1006	967	1.60
13	A_u	929	893	36.92
14	A_u	493	474	2.78
15	A_u	360	347	13.49
16	A_u	85	82	0.67
17	B_g	3203	3080	0.00
18	B_g	1008	969	0.00
19	B_g	899	865	0.00
20	B_g	684	657	0.00
21	B_g	322	310	0.00
22	B_u	3164	3044	3.24
23	B_u	3129	3010	13.34
24	B_u	2063	1984	154.32
25	B_u	1453	1397	1.55
26	B_u	1264	1215	15.78
27	B_u	1115	1073	2.63
28	B_u	888	854	100.28
29	B_u	553	531	35.62
30	B_u	123	118	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	0.653	0.000
C2	0.324	-0.653	0.000
C3	0.324	1.789	0.000
C4	-0.324	-1.789	0.000
C5	0.967	2.916	0.000
C6	-0.967	-2.916	0.000
H7	-1.410	0.670	0.000
H8	1.410	-0.670	0.000
H9	1.246	3.407	0.927
H10	1.246	3.407	-0.927
H11	-1.246	-3.407	0.927
H12	-1.246	-3.407	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4577	1.3080	2.4423	2.6057	3.6267	1.0861	2.1808	3.3033	3.3033	4.2658	4.2658
C2	1.4577		2.4423	1.3080	3.6267	2.6057	2.1808	1.0861	4.2658	4.2658	3.3033	3.3033
C3	1.3080	2.4423		3.6368	1.2977	4.8795	2.0636	2.6885	2.0805	2.0805	5.5074	5.5074
C4	2.4423	1.3080	3.6368		4.8795	1.2977	2.6885	2.0636	5.5074	5.5074	2.0805	2.0805
C5	2.6057	3.6267	1.2977	4.8795		6.1450	3.2705	3.6134	1.0854	1.0854	6.7638	6.7638
C6	3.6267	2.6057	4.8795	1.2977	6.1450		3.6134	3.2705	6.7638	6.7638	1.0854	1.0854
H7	1.0861	2.1808	2.0636	2.6885	3.2705	3.6134		3.1219	3.9253	3.9253	4.1847	4.1847
H8	2.1808	1.0861	2.6885	2.0636	3.6134	3.2705	3.1219		4.1847	4.1847	3.9253	3.9253
H9	3.3033	4.2658	2.0805	5.5074	1.0854	6.7638	3.9253	4.1847		1.8534	7.2566	7.4896
H10	3.3033	4.2658	2.0805	5.5074	1.0854	6.7638	3.9253	4.1847	1.8534		7.4896	7.2566
H11	4.2658	3.3033	5.5074	2.0805	6.7638	1.0854	4.1847	3.9253	7.2566	7.4896		1.8534
H12	4.2658	3.3033	5.5074	2.0805	6.7638	1.0854	4.1847	3.9253	7.4896	7.2566	1.8534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.942	C1	C2	H8	117.279
C1	C3	C5	179.947	C2	C1	C3	123.942
C2	C1	H7	117.279	C2	C4	C6	179.947
C3	C1	H7	118.779	C3	C5	H9	121.370
C3	C5	H10	121.370	C4	C2	H8	118.779
C4	C6	H11	121.370	C4	C6	H12	121.370
H9	C5	H10	117.260	H11	C6	H12	117.260

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	-0.596
2	C	-0.596
3	C	0.894
4	C	0.894
5	C	-0.858
6	C	-0.858
7	H	-0.001
8	H	-0.001
9	H	0.281
10	H	0.281
11	H	0.281
12	H	0.281

	x	y	z
x	10.305	5.414	0.000
y	5.414	21.713	0.000
z	0.000	0.000	7.509

<r²>	241.717
(<r²>)^1/2	15.547

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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