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	hartrees
Energy at 0K	-231.683821
Energy at 298.15K	-231.687671
HF Energy	-230.654392
Nuclear repulsion energy	175.915397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3156	3059
2	A_g	3131	3034
3	A_g	1989	1927
4	A_g	1492	1446
5	A_g	1395	1352
6	A_g	1161	1125
7	A_g	1025	993
8	A_g	864	838
9	A_g	525	508
10	A_g	221	215
11	A_u	3213	3114
12	A_u	1009	978
13	A_u	912	884
14	A_u	481	466
15	A_u	332	321
16	A_u	77	75
17	B_g	3213	3114
18	B_g	1011	980
19	B_g	880	853
20	B_g	663	643
21	B_g	301	292
22	B_u	3164	3066
23	B_u	3131	3035
24	B_u	2003	1942
25	B_u	1461	1416
26	B_u	1252	1214
27	B_u	1081	1048
28	B_u	865	838
29	B_u	522	506
30	B_u	116	112

Atom	x (Å)	y (Å)	z (Å)
C1	-0.330	0.656	0.000
C2	0.330	-0.656	0.000
C3	0.330	1.799	0.000
C4	-0.330	-1.799	0.000
C5	0.995	2.932	0.000
C6	-0.995	-2.932	0.000
H7	-1.416	0.671	0.000
H8	1.416	-0.671	0.000
H9	1.277	3.415	0.929
H10	1.277	3.415	-0.929
H11	-1.277	-3.415	0.929
H12	-1.277	-3.415	-0.929

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4684	1.3206	2.4546	2.6341	3.6487	1.0858	2.1932	3.3260	3.3260	4.2816	4.2816
C2	1.4684		2.4546	1.3206	3.6487	2.6341	2.1932	1.0858	4.2816	4.2816	3.3260	3.3260
C3	1.3206	2.4546		3.6581	1.3136	4.9132	2.0791	2.6980	2.0908	2.0908	5.5350	5.5350
C4	2.4546	1.3206	3.6581		4.9132	1.3136	2.6980	2.0791	5.5350	5.5350	2.0908	2.0908
C5	2.6341	3.6487	1.3136	4.9132		6.1925	3.3054	3.6275	1.0845	1.0845	6.8055	6.8055
C6	3.6487	2.6341	4.9132	1.3136	6.1925		3.6275	3.3054	6.8055	6.8055	1.0845	1.0845
H7	1.0858	2.1932	2.0791	2.6980	3.3054	3.6275		3.1340	3.9556	3.9556	4.1929	4.1929
H8	2.1932	1.0858	2.6980	2.0791	3.6275	3.3054	3.1340		4.1929	4.1929	3.9556	3.9556
H9	3.3260	4.2816	2.0908	5.5350	1.0845	6.8055	3.9556	4.1929		1.8580	7.2926	7.5255
H10	3.3260	4.2816	2.0908	5.5350	1.0845	6.8055	3.9556	4.1929	1.8580		7.5255	7.2926
H11	4.2816	3.3260	5.5350	2.0908	6.8055	1.0845	4.1929	3.9556	7.2926	7.5255		1.8580
H12	4.2816	3.3260	5.5350	2.0908	6.8055	1.0845	4.1929	3.9556	7.5255	7.2926	1.8580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.224	C1	C2	H8	117.554
C1	C3	C5	179.637	C2	C1	C3	123.224
C2	C1	H7	117.554	C2	C4	C6	179.637
C3	C1	H7	119.222	C3	C5	H9	121.061
C3	C5	H10	121.061	C4	C2	H8	119.222
C4	C6	H11	121.061	C4	C6	H12	121.061
H9	C5	H10	117.878	H11	C6	H12	117.878

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

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

using model chemistry: MP4/cc-pVTZ

States and conformations

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