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	hartrees
Energy at 0K	-231.548498
Energy at 298.15K	-231.552233
HF Energy	-230.646729
Nuclear repulsion energy	175.879795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3161	3044
2	A_g	3146	3030
3	A_g	1992	1918
4	A_g	1505	1449
5	A_g	1410	1357
6	A_g	1168	1125
7	A_g	1031	992
8	A_g	835	804
9	A_g	530	510
10	A_g	220	212
11	A_u	3229	3109
12	A_u	1016	978
13	A_u	883	850
14	A_u	461	444
15	A_u	302	291
16	A_u	67	64
17	B_g	3229	3109
18	B_g	1018	981
19	B_g	874	842
20	B_g	658	634
21	B_g	286	276
22	B_u	3170	3052
23	B_u	3147	3030
24	B_u	2007	1932
25	B_u	1480	1425
26	B_u	1274	1227
27	B_u	1087	1046
28	B_u	835	804
29	B_u	522	503
30	B_u	117	112

Atom	x (Å)	y (Å)	z (Å)
C1	-0.332	0.656	0.000
C2	0.332	-0.656	0.000
C3	0.332	1.798	0.000
C4	-0.332	-1.798	0.000
C5	1.009	2.924	0.000
C6	-1.009	-2.924	0.000
H7	-1.420	0.668	0.000
H8	1.420	-0.668	0.000
H9	1.295	3.408	0.928
H10	1.295	3.408	-0.928
H11	-1.295	-3.408	0.928
H12	-1.295	-3.408	-0.928

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4708	1.3206	2.4541	2.6343	3.6433	1.0880	2.1959	3.3292	3.3292	4.2791	4.2791
C2	1.4708		2.4541	1.3206	3.6433	2.6343	2.1959	1.0880	4.2791	4.2791	3.3292	3.3292
C3	1.3206	2.4541		3.6565	1.3138	4.9083	2.0845	2.6952	2.0937	2.0937	5.5330	5.5330
C4	2.4541	1.3206	3.6565		4.9083	1.3138	2.6952	2.0845	5.5330	5.5330	2.0937	2.0937
C5	2.6343	3.6433	1.3138	4.9083		6.1858	3.3149	3.6149	1.0856	1.0856	6.8019	6.8019
C6	3.6433	2.6343	4.9083	1.3138	6.1858		3.6149	3.3149	6.8019	6.8019	1.0856	1.0856
H7	1.0880	2.1959	2.0845	2.6952	3.3149	3.6149		3.1382	3.9677	3.9677	4.1825	4.1825
H8	2.1959	1.0880	2.6952	2.0845	3.6149	3.3149	3.1382		4.1825	4.1825	3.9677	3.9677
H9	3.3292	4.2791	2.0937	5.5330	1.0856	6.8019	3.9677	4.1825		1.8567	7.2923	7.5249
H10	3.3292	4.2791	2.0937	5.5330	1.0856	6.8019	3.9677	4.1825	1.8567		7.5249	7.2923
H11	4.2791	3.3292	5.5330	2.0937	6.8019	1.0856	4.1825	3.9677	7.2923	7.5249		1.8567
H12	4.2791	3.3292	5.5330	2.0937	6.8019	1.0856	4.1825	3.9677	7.5249	7.2923	1.8567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.998	C1	C2	H8	117.445
C1	C3	C5	179.136	C2	C1	C3	122.998
C2	C1	H7	117.445	C2	C4	C6	179.136
C3	C1	H7	119.557	C3	C5	H9	121.223
C3	C5	H10	121.223	C4	C2	H8	119.557
C4	C6	H11	121.223	C4	C6	H12	121.223
H9	C5	H10	117.551	H11	C6	H12	117.551

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

using model chemistry: MP4/TZVP

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/TZVP

States and conformations

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