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	hartrees
Energy at 0K	-231.454556
Energy at 298.15K	-231.458322
HF Energy	-230.589253
Nuclear repulsion energy	173.972891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3164	3059
2	A_g	3141	3037
3	A_g	1995	1929
4	A_g	1490	1441
5	A_g	1390	1344
6	A_g	1162	1123
7	A_g	1026	992
8	A_g	843	815
9	A_g	521	504
10	A_g	219	211
11	A_u	3234	3127
12	A_u	1006	973
13	A_u	898	869
14	A_u	472	457
15	A_u	321	311
16	A_u	76	74
17	B_g	3234	3127
18	B_g	1008	975
19	B_g	859	831
20	B_g	647	626
21	B_g	297	287
22	B_u	3171	3066
23	B_u	3141	3037
24	B_u	2008	1942
25	B_u	1452	1404
26	B_u	1247	1205
27	B_u	1079	1043
28	B_u	844	816
29	B_u	513	496
30	B_u	115	112

Atom	x (Å)	y (Å)	z (Å)
C1	-0.334	0.660	0.000
C2	0.334	-0.660	0.000
C3	0.334	1.818	0.000
C4	-0.334	-1.818	0.000
C5	1.002	2.966	0.000
C6	-1.002	-2.966	0.000
H7	-1.434	0.675	0.000
H8	1.434	-0.675	0.000
H9	1.287	3.458	0.941
H10	1.287	3.458	-0.941
H11	-1.287	-3.458	0.941
H12	-1.287	-3.458	-0.941

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4799	1.3360	2.4784	2.6646	3.6876	1.1001	2.2148	3.3668	3.3668	4.3304	4.3304
C2	1.4799		2.4784	1.3360	3.6876	2.6646	2.2148	1.1001	4.3304	4.3304	3.3668	3.3668
C3	1.3360	2.4784		3.6966	1.3286	4.9669	2.1049	2.7244	2.1172	2.1172	5.5985	5.5985
C4	2.4784	1.3360	3.6966		4.9669	1.3286	2.7244	2.1049	5.5985	5.5985	2.1172	2.1172
C5	2.6646	3.6876	1.3286	4.9669		6.2615	3.3443	3.6660	1.0989	1.0989	6.8840	6.8840
C6	3.6876	2.6646	4.9669	1.3286	6.2615		3.6660	3.3443	6.8840	6.8840	1.0989	1.0989
H7	1.1001	2.2148	2.1049	2.7244	3.3443	3.6660		3.1687	4.0041	4.0041	4.2404	4.2404
H8	2.2148	1.1001	2.7244	2.1049	3.6660	3.3443	3.1687		4.2404	4.2404	4.0041	4.0041
H9	3.3668	4.3304	2.1172	5.5985	1.0989	6.8840	4.0041	4.2404		1.8811	7.3789	7.6149
H10	3.3668	4.3304	2.1172	5.5985	1.0989	6.8840	4.0041	4.2404	1.8811		7.6149	7.3789
H11	4.3304	3.3668	5.5985	2.1172	6.8840	1.0989	4.2404	4.0041	7.3789	7.6149		1.8811
H12	4.3304	3.3668	5.5985	2.1172	6.8840	1.0989	4.2404	4.0041	7.6149	7.3789	1.8811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.241	C1	C2	H8	117.530
C1	C3	C5	179.742	C2	C1	C3	123.241
C2	C1	H7	117.530	C2	C4	C6	179.742
C3	C1	H7	119.228	C3	C5	H9	121.139
C3	C5	H10	121.139	C4	C2	H8	119.228
C4	C6	H11	121.139	C4	C6	H12	121.139
H9	C5	H10	117.722	H11	C6	H12	117.722

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

using model chemistry: MP4/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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All results from a given calculation for C6H6 (1,2,4,5-Hexatetraene)

using model chemistry: MP4/cc-pVDZ

States and conformations

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