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	hartrees
Energy at 0K	-231.859503
Energy at 298.15K	-231.863459
HF Energy	-231.859503
Nuclear repulsion energy	176.098888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3173	3051	0.00
2	A_g	3141	3020	0.00
3	A_g	2054	1975	0.00
4	A_g	1502	1444	0.00
5	A_g	1382	1329	0.00
6	A_g	1176	1131	0.00
7	A_g	1044	1004	0.00
8	A_g	884	850	0.00
9	A_g	539	518	0.00
10	A_g	230	221	0.00
11	A_u	3227	3103	1.66
12	A_u	992	953	1.88
13	A_u	921	885	37.43
14	A_u	490	472	2.85
15	A_u	347	334	13.52
16	A_u	83	80	0.78
17	B_g	3227	3103	0.00
18	B_g	992	954	0.00
19	B_g	893	858	0.00
20	B_g	676	650	0.00
21	B_g	299	288	0.00
22	B_u	3183	3061	3.37
23	B_u	3141	3021	13.33
24	B_u	2076	1996	144.54
25	B_u	1439	1384	1.72
26	B_u	1255	1206	16.37
27	B_u	1114	1071	2.28
28	B_u	885	851	100.74
29	B_u	542	521	35.56
30	B_u	122	117	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.327	0.654	0.000
C2	0.327	-0.654	0.000
C3	0.327	1.798	0.000
C4	-0.327	-1.798	0.000
C5	0.975	2.934	0.000
C6	-0.975	-2.934	0.000
H7	-1.420	0.672	0.000
H8	1.420	-0.672	0.000
H9	1.256	3.428	0.933
H10	1.256	3.428	-0.933
H11	-1.256	-3.428	0.933
H12	-1.256	-3.428	-0.933

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4627	1.3173	2.4528	2.6252	3.6466	1.0933	2.1931	3.3266	3.3266	4.2892	4.2892
C2	1.4627		2.4528	1.3173	3.6466	2.6252	2.1931	1.0933	4.2892	4.2892	3.3266	3.3266
C3	1.3173	2.4528		3.6556	1.3079	4.9082	2.0780	2.7016	2.0950	2.0950	5.5395	5.5395
C4	2.4528	1.3173	3.6556		4.9082	1.3079	2.7016	2.0780	5.5395	5.5395	2.0950	2.0950
C5	2.6252	3.6466	1.3079	4.9082		6.1838	3.2943	3.6335	1.0924	1.0924	6.8059	6.8059
C6	3.6466	2.6252	4.9082	1.3079	6.1838		3.6335	3.2943	6.8059	6.8059	1.0924	1.0924
H7	1.0933	2.1931	2.0780	2.7016	3.2943	3.6335		3.1416	3.9525	3.9525	4.2078	4.2078
H8	2.1931	1.0933	2.7016	2.0780	3.6335	3.2943	3.1416		4.2078	4.2078	3.9525	3.9525
H9	3.3266	4.2892	2.0950	5.5395	1.0924	6.8059	3.9525	4.2078		1.8666	7.3009	7.5357
H10	3.3266	4.2892	2.0950	5.5395	1.0924	6.8059	3.9525	4.2078	1.8666		7.5357	7.3009
H11	4.2892	3.3266	5.5395	2.0950	6.8059	1.0924	4.2078	3.9525	7.3009	7.5357		1.8666
H12	4.2892	3.3266	5.5395	2.0950	6.8059	1.0924	4.2078	3.9525	7.5357	7.3009	1.8666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.750	C1	C2	H8	117.454
C1	C3	C5	179.996	C2	C1	C3	123.750
C2	C1	H7	117.454	C2	C4	C6	179.996
C3	C1	H7	118.796	C3	C5	H9	121.313
C3	C5	H10	121.313	C4	C2	H8	118.796
C4	C6	H11	121.313	C4	C6	H12	121.313
H9	C5	H10	117.374	H11	C6	H12	117.374

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	1.077
2	C	1.077
3	C	-0.631
4	C	-0.631
5	C	0.804
6	C	0.804
7	H	-0.591
8	H	-0.591
9	H	-0.329
10	H	-0.329
11	H	-0.329
12	H	-0.329

	x	y	z
x	10.382	5.534	0.000
y	5.534	22.000	0.000
z	0.000	0.000	7.526

<r²>	244.413
(<r²>)^1/2	15.634

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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