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	hartrees
Energy at 0K	-231.532557
Energy at 298.15K	-231.536339
HF Energy	-230.625458
Nuclear repulsion energy	175.142235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3151	3040
2	A_g	3127	3017
3	A_g	1992	1922
4	A_g	1497	1444
5	A_g	1401	1351
6	A_g	1163	1122
7	A_g	1027	991
8	A_g	852	822
9	A_g	525	507
10	A_g	220	212
11	A_u	3210	3096
12	A_u	1012	976
13	A_u	896	864
14	A_u	471	455
15	A_u	319	308
16	A_u	72	70
17	B_g	3210	3096
18	B_g	1014	978
19	B_g	868	837
20	B_g	652	629
21	B_g	296	285
22	B_u	3158	3047
23	B_u	3127	3017
24	B_u	2006	1935
25	B_u	1466	1414
26	B_u	1263	1218
27	B_u	1079	1041
28	B_u	853	823
29	B_u	519	501
30	B_u	117	113

Atom	x (Å)	y (Å)	z (Å)
C1	-0.333	0.659	0.000
C2	0.333	-0.659	0.000
C3	0.333	1.806	0.000
C4	-0.333	-1.806	0.000
C5	1.004	2.942	0.000
C6	-1.004	-2.942	0.000
H7	-1.424	0.673	0.000
H8	1.424	-0.673	0.000
H9	1.289	3.428	0.933
H10	1.289	3.428	-0.933
H11	-1.289	-3.428	0.933
H12	-1.289	-3.428	-0.933

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4773	1.3259	2.4652	2.6452	3.6630	1.0910	2.2048	3.3413	3.3413	4.2996	4.2996
C2	1.4773		2.4652	1.3259	3.6630	2.6452	2.2048	1.0910	4.2996	4.2996	3.3413	3.3413
C3	1.3259	2.4652		3.6726	1.3193	4.9322	2.0906	2.7081	2.1009	2.1009	5.5579	5.5579
C4	2.4652	1.3259	3.6726		4.9322	1.3193	2.7081	2.0906	5.5579	5.5579	2.1009	2.1009
C5	2.6452	3.6630	1.3193	4.9322		6.2166	3.3232	3.6387	1.0895	1.0895	6.8335	6.8335
C6	3.6630	2.6452	4.9322	1.3193	6.2166		3.6387	3.3232	6.8335	6.8335	1.0895	1.0895
H7	1.0910	2.2048	2.0906	2.7081	3.3232	3.6387		3.1497	3.9775	3.9775	4.2071	4.2071
H8	2.2048	1.0910	2.7081	2.0906	3.6387	3.3232	3.1497		4.2071	4.2071	3.9775	3.9775
H9	3.3413	4.2996	2.1009	5.5579	1.0895	6.8335	3.9775	4.2071		1.8651	7.3240	7.5578
H10	3.3413	4.2996	2.1009	5.5579	1.0895	6.8335	3.9775	4.2071	1.8651		7.5578	7.3240
H11	4.2996	3.3413	5.5579	2.1009	6.8335	1.0895	4.2071	3.9775	7.3240	7.5578		1.8651
H12	4.2996	3.3413	5.5579	2.1009	6.8335	1.0895	4.2071	3.9775	7.5578	7.3240	1.8651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.053	C1	C2	H8	117.500
C1	C3	C5	179.568	C2	C1	C3	123.053
C2	C1	H7	117.500	C2	C4	C6	179.568
C3	C1	H7	119.446	C3	C5	H9	121.138
C3	C5	H10	121.138	C4	C2	H8	119.446
C4	C6	H11	121.138	C4	C6	H12	121.138
H9	C5	H10	117.724	H11	C6	H12	117.724

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

using model chemistry: CCSD(T)/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: CCSD(T)/6-311G**

States and conformations

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