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	hartrees
Energy at 0K	-231.561131
Energy at 298.15K	-231.564977
HF Energy	-230.648359
Nuclear repulsion energy	176.742325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3193	3042	0.00
2	A_g	3176	3026	0.00
3	A_g	2025	1929	0.00
4	A_g	1516	1444	0.00
5	A_g	1417	1350	0.00
6	A_g	1184	1128	0.00
7	A_g	1045	996	0.00
8	A_g	853	813	0.00
9	A_g	541	516	0.00
10	A_g	225	215	0.00
11	A_u	3264	3110	1.59
12	A_u	1019	971	1.27
13	A_u	901	859	35.85
14	A_u	471	449	6.24
15	A_u	315	300	14.95
16	A_u	69	65	0.30
17	B_g	3264	3110	0.00
18	B_g	1022	974	0.00
19	B_g	890	848	0.00
20	B_g	675	643	0.00
21	B_g	299	285	0.00
22	B_u	3201	3050	3.71
23	B_u	3177	3026	10.44
24	B_u	2041	1945	53.06
25	B_u	1485	1415	0.23
26	B_u	1281	1220	8.81
27	B_u	1105	1053	1.89
28	B_u	853	812	111.55
29	B_u	539	513	26.55
30	B_u	119	114	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.330	0.652	0.000
C2	0.330	-0.652	0.000
C3	0.330	1.788	0.000
C4	-0.330	-1.788	0.000
C5	1.001	2.910	0.000
C6	-1.001	-2.910	0.000
H7	-1.416	0.666	0.000
H8	1.416	-0.666	0.000
H9	1.285	3.392	0.926
H10	1.285	3.392	-0.926
H11	-1.285	-3.392	0.926
H12	-1.285	-3.392	-0.926

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4624	1.3143	2.4406	2.6208	3.6245	1.0852	2.1880	3.3132	3.3132	4.2579	4.2579
C2	1.4624		2.4406	1.3143	3.6245	2.6208	2.1880	1.0852	4.2579	4.2579	3.3132	3.3132
C3	1.3143	2.4406		3.6371	1.3065	4.8830	2.0753	2.6839	2.0840	2.0840	5.5053	5.5053
C4	2.4406	1.3143	3.6371		4.8830	1.3065	2.6839	2.0753	5.5053	5.5053	2.0840	2.0840
C5	2.6208	3.6245	1.3065	4.8830		6.1541	3.2971	3.6002	1.0827	1.0827	6.7676	6.7676
C6	3.6245	2.6208	4.8830	1.3065	6.1541		3.6002	3.2971	6.7676	6.7676	1.0827	1.0827
H7	1.0852	2.1880	2.0753	2.6839	3.2971	3.6002		3.1291	3.9475	3.9475	4.1653	4.1653
H8	2.1880	1.0852	2.6839	2.0753	3.6002	3.2971	3.1291		4.1653	4.1653	3.9475	3.9475
H9	3.3132	4.2579	2.0840	5.5053	1.0827	6.7676	3.9475	4.1653		1.8530	7.2554	7.4883
H10	3.3132	4.2579	2.0840	5.5053	1.0827	6.7676	3.9475	4.1653	1.8530		7.4883	7.2554
H11	4.2579	3.3132	5.5053	2.0840	6.7676	1.0827	4.1653	3.9475	7.2554	7.4883		1.8530
H12	4.2579	3.3132	5.5053	2.0840	6.7676	1.0827	4.1653	3.9475	7.4883	7.2554	1.8530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.945	C1	C2	H8	117.618
C1	C3	C5	179.319	C2	C1	C3	122.945
C2	C1	H7	117.618	C2	C4	C6	179.319
C3	C1	H7	119.438	C3	C5	H9	121.160
C3	C5	H10	121.160	C4	C2	H8	119.438
C4	C6	H11	121.160	C4	C6	H12	121.160
H9	C5	H10	117.678	H11	C6	H12	117.678

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

using model chemistry: MP2=FULL/TZVP

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: MP2=FULL/TZVP

States and conformations

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