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	hartrees
Energy at 0K	-232.146932
Energy at 298.15K	-232.150958
HF Energy	-232.146932
Nuclear repulsion energy	176.691024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3140	3030	0.00
2	A_g	3118	3009	0.00
3	A_g	2043	1971	0.00
4	A_g	1506	1454	0.00
5	A_g	1401	1352	0.00
6	A_g	1175	1134	0.00
7	A_g	1034	998	0.00
8	A_g	883	852	0.00
9	A_g	541	522	0.00
10	A_g	236	228	0.00
11	A_u	3186	3075	6.11
12	A_u	1014	979	0.57
13	A_u	936	903	27.33
14	A_u	492	475	2.30
15	A_u	363	351	7.16
16	A_u	87	84	0.34
17	B_g	3186	3075	0.00
18	B_g	1017	981	0.00
19	B_g	902	870	0.00
20	B_g	683	659	0.00
21	B_g	328	317	0.00
22	B_u	3149	3039	7.39
23	B_u	3118	3009	21.80
24	B_u	2068	1996	93.51
25	B_u	1464	1413	0.52
26	B_u	1273	1228	14.36
27	B_u	1116	1077	1.69
28	B_u	883	853	86.80
29	B_u	551	531	22.51
30	B_u	124	119	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.323	0.657	0.000
C2	0.323	-0.657	0.000
C3	0.323	1.797	0.000
C4	-0.323	-1.797	0.000
C5	0.967	2.927	0.000
C6	-0.967	-2.927	0.000
H7	-1.412	0.668	0.000
H8	1.412	-0.668	0.000
H9	1.249	3.424	0.925
H10	1.249	3.424	-0.925
H11	-1.249	-3.424	0.925
H12	-1.249	-3.424	-0.925

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4650	1.3108	2.4544	2.6109	3.6412	1.0881	2.1833	3.3145	3.3145	4.2862	4.2862
C2	1.4650		2.4544	1.3108	3.6412	2.6109	2.1833	1.0881	4.2862	4.2862	3.3145	3.3145
C3	1.3108	2.4544		3.6521	1.3001	4.8970	2.0701	2.6947	2.0881	2.0881	5.5311	5.5311
C4	2.4544	1.3108	3.6521		4.8970	1.3001	2.6947	2.0701	5.5311	5.5311	2.0881	2.0881
C5	2.6109	3.6412	1.3001	4.8970		6.1647	3.2803	3.6220	1.0876	1.0876	6.7899	6.7899
C6	3.6412	2.6109	4.8970	1.3001	6.1647		3.6220	3.2803	6.7899	6.7899	1.0876	1.0876
H7	1.0881	2.1833	2.0701	2.6947	3.2803	3.6220		3.1234	3.9411	3.9411	4.1988	4.1988
H8	2.1833	1.0881	2.6947	2.0701	3.6220	3.2803	3.1234		4.1988	4.1988	3.9411	3.9411
H9	3.3145	4.2862	2.0881	5.5311	1.0876	6.7899	3.9411	4.1988		1.8501	7.2900	7.5211
H10	3.3145	4.2862	2.0881	5.5311	1.0876	6.7899	3.9411	4.1988	1.8501		7.5211	7.2900
H11	4.2862	3.3145	5.5311	2.0881	6.7899	1.0876	4.1988	3.9411	7.2900	7.5211		1.8501
H12	4.2862	3.3145	5.5311	2.0881	6.7899	1.0876	4.1988	3.9411	7.5211	7.2900	1.8501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.215	C1	C2	H8	116.782
C1	C3	C5	179.887	C2	C1	C3	124.215
C2	C1	H7	116.782	C2	C4	C6	179.887
C3	C1	H7	119.003	C3	C5	H9	121.725
C3	C5	H10	121.725	C4	C2	H8	119.003
C4	C6	H11	121.725	C4	C6	H12	121.725
H9	C5	H10	116.549	H11	C6	H12	116.549

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

using model chemistry: B3LYP/6-31G(2df,p)

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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Number	Element	Mulliken
1	C	-0.313
2	C	-0.313
3	C	0.404
4	C	0.404
5	C	-0.485
6	C	-0.485
7	H	0.121
8	H	0.121
9	H	0.137
10	H	0.137
11	H	0.137
12	H	0.137

	x	y	z
x	8.178	5.924	0.000
y	5.924	20.026	0.000
z	0.000	0.000	5.498

<r²>	242.913
(<r²>)^1/2	15.586

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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