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	hartrees
Energy at 0K	-231.423386
Energy at 298.15K	-231.427249
HF Energy	-230.592605
Nuclear repulsion energy	175.838343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3230	3043	0.00
2	A_g	3211	3025	0.00
3	A_g	2066	1947	0.00
4	A_g	1553	1464	0.00
5	A_g	1446	1363	0.00
6	A_g	1199	1130	0.00
7	A_g	1062	1000	0.00
8	A_g	898	846	0.00
9	A_g	538	507	0.00
10	A_g	229	216	0.00
11	A_u	3296	3106	5.80
12	A_u	1046	986	2.36
13	A_u	920	866	37.14
14	A_u	484	456	4.97
15	A_u	309	292	16.44
16	A_u	65	61	0.28
17	B_g	3296	3106	0.00
18	B_g	1048	987	0.00
19	B_g	897	845	0.00
20	B_g	667	629	0.00
21	B_g	295	278	0.00
22	B_u	3237	3050	5.61
23	B_u	3211	3026	15.34
24	B_u	2076	1956	44.44
25	B_u	1516	1428	0.06
26	B_u	1307	1232	12.94
27	B_u	1121	1056	0.96
28	B_u	898	847	109.35
29	B_u	533	502	28.77
30	B_u	121	114	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	-0.332	0.658	0.000
C2	0.332	-0.658	0.000
C3	0.332	1.800	0.000
C4	-0.332	-1.800	0.000
C5	0.996	2.933	0.000
C6	-0.996	-2.933	0.000
H7	-1.416	0.673	0.000
H8	1.416	-0.673	0.000
H9	1.278	3.419	0.926
H10	1.278	3.419	-0.926
H11	-1.278	-3.419	0.926
H12	-1.278	-3.419	-0.926

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4742	1.3200	2.4579	2.6339	3.6525	1.0847	2.1971	3.3271	3.3271	4.2869	4.2869
C2	1.4742		2.4579	1.3200	3.6525	2.6339	2.1971	1.0847	4.2869	4.2869	3.3271	3.3271
C3	1.3200	2.4579		3.6598	1.3139	4.9155	2.0793	2.7002	2.0917	2.0917	5.5391	5.5391
C4	2.4579	1.3200	3.6598		4.9155	1.3139	2.7002	2.0793	5.5391	5.5391	2.0917	2.0917
C5	2.6339	3.6525	1.3139	4.9155		6.1954	3.3053	3.6310	1.0828	1.0828	6.8103	6.8103
C6	3.6525	2.6339	4.9155	1.3139	6.1954		3.6310	3.3053	6.8103	6.8103	1.0828	1.0828
H7	1.0847	2.1971	2.0793	2.7002	3.3053	3.6310		3.1361	3.9568	3.9568	4.1978	4.1978
H8	2.1971	1.0847	2.7002	2.0793	3.6310	3.3053	3.1361		4.1978	4.1978	3.9568	3.9568
H9	3.3271	4.2869	2.0917	5.5391	1.0828	6.8103	3.9568	4.1978		1.8512	7.3002	7.5313
H10	3.3271	4.2869	2.0917	5.5391	1.0828	6.8103	3.9568	4.1978	1.8512		7.5313	7.3002
H11	4.2869	3.3271	5.5391	2.0917	6.8103	1.0828	4.1978	3.9568	7.3002	7.5313		1.8512
H12	4.2869	3.3271	5.5391	2.0917	6.8103	1.0828	4.1978	3.9568	7.5313	7.3002	1.8512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.111	C1	C2	H8	117.520
C1	C3	C5	179.795	C2	C1	C3	123.111
C2	C1	H7	117.520	C2	C4	C6	179.795
C3	C1	H7	119.369	C3	C5	H9	121.259
C3	C5	H10	121.259	C4	C2	H8	119.369
C4	C6	H11	121.259	C4	C6	H12	121.259
H9	C5	H10	117.482	H11	C6	H12	117.482

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

using model chemistry: CCD/6-31+G**

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

using model chemistry: CCD/6-31+G**

States and conformations

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