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	hartrees
Energy at 0K	-231.436321
Energy at 298.15K	-231.440593
HF Energy	-230.657538
Nuclear repulsion energy	178.049537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3288	3047	0.00
2	A_g	3256	3016	0.00
3	A_g	2145	1988	0.00
4	A_g	1589	1472	0.00
5	A_g	1471	1363	0.00
6	A_g	1223	1133	0.00
7	A_g	1092	1012	0.00
8	A_g	964	893	0.00
9	A_g	565	524	0.00
10	A_g	247	228	0.00
11	A_u	3338	3093	1.74
12	A_u	1071	992	1.97
13	A_u	979	907	37.71
14	A_u	520	482	3.08
15	A_u	378	350	13.57
16	A_u	81	75	0.40
17	B_g	3338	3093	0.00
18	B_g	1073	994	0.00
19	B_g	961	890	0.00
20	B_g	719	666	0.00
21	B_g	346	320	0.00
22	B_u	3296	3054	4.68
23	B_u	3256	3017	5.59
24	B_u	2153	1995	135.06
25	B_u	1540	1427	0.20
26	B_u	1328	1231	19.46
27	B_u	1159	1074	0.86
28	B_u	965	894	103.75
29	B_u	576	533	32.78
30	B_u	128	119	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	-0.326	0.655	0.000
C2	0.326	-0.655	0.000
C3	0.326	1.779	0.000
C4	-0.326	-1.779	0.000
C5	0.979	2.896	0.000
C6	-0.979	-2.896	0.000
H7	-1.401	0.676	0.000
H8	1.401	-0.676	0.000
H9	1.257	3.376	0.920
H10	1.257	3.376	-0.920
H11	-1.257	-3.376	0.920
H12	-1.257	-3.376	-0.920

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4635	1.2998	2.4339	2.5937	3.6108	1.0748	2.1808	3.2795	3.2795	4.2377	4.2377
C2	1.4635		2.4339	1.2998	3.6108	2.5937	2.1808	1.0748	4.2377	4.2377	3.2795	3.2795
C3	1.2998	2.4339		3.6174	1.2938	4.8542	2.0493	2.6802	2.0644	2.0644	5.4702	5.4702
C4	2.4339	1.2998	3.6174		4.8542	1.2938	2.6802	2.0493	5.4702	5.4702	2.0644	2.0644
C5	2.5937	3.6108	1.2938	4.8542		6.1146	3.2544	3.5977	1.0742	1.0742	6.7218	6.7218
C6	3.6108	2.5937	4.8542	1.2938	6.1146		3.5977	3.2544	6.7218	6.7218	1.0742	1.0742
H7	1.0748	2.1808	2.0493	2.6802	3.2544	3.5977		3.1113	3.8982	3.8982	4.1577	4.1577
H8	2.1808	1.0748	2.6802	2.0493	3.5977	3.2544	3.1113		4.1577	4.1577	3.8982	3.8982
H9	3.2795	4.2377	2.0644	5.4702	1.0742	6.7218	3.8982	4.1577		1.8406	7.2039	7.4353
H10	3.2795	4.2377	2.0644	5.4702	1.0742	6.7218	3.8982	4.1577	1.8406		7.4353	7.2039
H11	4.2377	3.2795	5.4702	2.0644	6.7218	1.0742	4.1577	3.8982	7.2039	7.4353		1.8406
H12	4.2377	3.2795	5.4702	2.0644	6.7218	1.0742	4.1577	3.8982	7.4353	7.2039	1.8406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.368	C1	C2	H8	117.629
C1	C3	C5	179.877	C2	C1	C3	123.368
C2	C1	H7	117.629	C2	C4	C6	179.877
C3	C1	H7	119.003	C3	C5	H9	121.047
C3	C5	H10	121.047	C4	C2	H8	119.003
C4	C6	H11	121.047	C4	C6	H12	121.047
H9	C5	H10	117.905	H11	C6	H12	117.905

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

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

using model chemistry: CID/cc-pVTZ

States and conformations

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