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	hartrees
Energy at 0K	-231.531841
Energy at 298.15K	-231.535642
HF Energy	-230.625445
Nuclear repulsion energy	175.153212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3150	3055
2	A_g	3131	3036
3	A_g	1988	1928
4	A_g	1492	1447
5	A_g	1397	1354
6	A_g	1163	1128
7	A_g	1026	995
8	A_g	849	824
9	A_g	527	511
10	A_g	221	215
11	A_u	3215	3117
12	A_u	1009	978
13	A_u	900	873
14	A_u	474	459
15	A_u	322	312
16	A_u	73	71
17	B_g	3215	3117
18	B_g	1011	980
19	B_g	870	843
20	B_g	657	637
21	B_g	299	290
22	B_u	3158	3062
23	B_u	3131	3036
24	B_u	2002	1941
25	B_u	1462	1418
26	B_u	1258	1220
27	B_u	1077	1044
28	B_u	850	825
29	B_u	524	508
30	B_u	117	113

Atom	x (Å)	y (Å)	z (Å)
C1	-0.332	0.659	0.000
C2	0.332	-0.659	0.000
C3	0.332	1.806	0.000
C4	-0.332	-1.806	0.000
C5	1.003	2.942	0.000
C6	-1.003	-2.942	0.000
H7	-1.424	0.672	0.000
H8	1.424	-0.672	0.000
H9	1.288	3.429	0.932
H10	1.288	3.429	-0.932
H11	-1.288	-3.429	0.932
H12	-1.288	-3.429	-0.932

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4759	1.3261	2.4649	2.6453	3.6630	1.0913	2.2033	3.3416	3.3416	4.2999	4.2999
C2	1.4759		2.4649	1.3261	3.6630	2.6453	2.2033	1.0913	4.2999	4.2999	3.3416	3.3416
C3	1.3261	2.4649		3.6729	1.3192	4.9326	2.0908	2.7074	2.1010	2.1010	5.5585	5.5585
C4	2.4649	1.3261	3.6729		4.9326	1.3192	2.7074	2.0908	5.5585	5.5585	2.1010	2.1010
C5	2.6453	3.6630	1.3192	4.9326		6.2171	3.3232	3.6385	1.0895	1.0895	6.8341	6.8341
C6	3.6630	2.6453	4.9326	1.3192	6.2171		3.6385	3.3232	6.8341	6.8341	1.0895	1.0895
H7	1.0913	2.2033	2.0908	2.7074	3.3232	3.6385		3.1485	3.9776	3.9776	4.2072	4.2072
H8	2.2033	1.0913	2.7074	2.0908	3.6385	3.3232	3.1485		4.2072	4.2072	3.9776	3.9776
H9	3.3416	4.2999	2.1010	5.5585	1.0895	6.8341	3.9776	4.2072		1.8647	7.3250	7.5586
H10	3.3416	4.2999	2.1010	5.5585	1.0895	6.8341	3.9776	4.2072	1.8647		7.5586	7.3250
H11	4.2999	3.3416	5.5585	2.1010	6.8341	1.0895	4.2072	3.9776	7.3250	7.5586		1.8647
H12	4.2999	3.3416	5.5585	2.1010	6.8341	1.0895	4.2072	3.9776	7.5586	7.3250	1.8647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.122	C1	C2	H8	117.458
C1	C3	C5	179.567	C2	C1	C3	123.122
C2	C1	H7	117.458	C2	C4	C6	179.567
C3	C1	H7	119.420	C3	C5	H9	121.154
C3	C5	H10	121.154	C4	C2	H8	119.420
C4	C6	H11	121.154	C4	C6	H12	121.154
H9	C5	H10	117.692	H11	C6	H12	117.692

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

using model chemistry: MP4/6-311G**

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: MP4/6-311G**

States and conformations

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