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	hartrees
Energy at 0K	-231.410736
Energy at 298.15K	-231.414651
HF Energy	-230.591877
Nuclear repulsion energy	174.756919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3211	3044	0.00
2	A_g	3181	3015	0.00
3	A_g	2062	1954	0.00
4	A_g	1527	1448	0.00
5	A_g	1413	1339	0.00
6	A_g	1181	1120	0.00
7	A_g	1051	996	0.00
8	A_g	876	830	0.00
9	A_g	537	509	0.00
10	A_g	227	215	0.00
11	A_u	3272	3101	4.48
12	A_u	1024	971	1.36
13	A_u	919	871	32.22
14	A_u	482	457	4.09
15	A_u	337	320	8.52
16	A_u	76	72	0.33
17	B_g	3272	3101	0.00
18	B_g	1026	973	0.00
19	B_g	885	839	0.00
20	B_g	665	630	0.00
21	B_g	313	296	0.00
22	B_u	3218	3050	6.07
23	B_u	3181	3016	9.71
24	B_u	2075	1967	43.89
25	B_u	1478	1401	0.14
26	B_u	1273	1206	12.20
27	B_u	1112	1054	0.46
28	B_u	877	831	92.42
29	B_u	531	503	21.22
30	B_u	120	114	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.333	0.662	0.000
C2	0.333	-0.662	0.000
C3	0.333	1.810	0.000
C4	-0.333	-1.810	0.000
C5	0.999	2.950	0.000
C6	-0.999	-2.950	0.000
H7	-1.429	0.679	0.000
H8	1.429	-0.679	0.000
H9	1.283	3.440	0.938
H10	1.283	3.440	-0.938
H11	-1.283	-3.440	0.938
H12	-1.283	-3.440	-0.938

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4811	1.3274	2.4717	2.6478	3.6725	1.0961	2.2133	3.3482	3.3482	4.3133	4.3133
C2	1.4811		2.4717	1.3274	3.6725	2.6478	2.2133	1.0961	4.3133	4.3133	3.3482	3.3482
C3	1.3274	2.4717		3.6808	1.3204	4.9429	2.0936	2.7193	2.1070	2.1070	5.5725	5.5725
C4	2.4717	1.3274	3.6808		4.9429	1.3204	2.7193	2.0936	5.5725	5.5725	2.1070	2.1070
C5	2.6478	3.6725	1.3204	4.9429		6.2292	3.3248	3.6539	1.0957	1.0957	6.8497	6.8497
C6	3.6725	2.6478	4.9429	1.3204	6.2292		3.6539	3.3248	6.8497	6.8497	1.0957	1.0957
H7	1.0961	2.2133	2.0936	2.7193	3.3248	3.6539		3.1634	3.9825	3.9825	4.2262	4.2262
H8	2.2133	1.0961	2.7193	2.0936	3.6539	3.3248	3.1634		4.2262	4.2262	3.9825	3.9825
H9	3.3482	4.3133	2.1070	5.5725	1.0957	6.8497	3.9825	4.2262		1.8760	7.3428	7.5786
H10	3.3482	4.3133	2.1070	5.5725	1.0957	6.8497	3.9825	4.2262	1.8760		7.5786	7.3428
H11	4.3133	3.3482	5.5725	2.1070	6.8497	1.0957	4.2262	3.9825	7.3428	7.5786		1.8760
H12	4.3133	3.3482	5.5725	2.1070	6.8497	1.0957	4.2262	3.9825	7.5786	7.3428	1.8760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.205	C1	C2	H8	117.590
C1	C3	C5	179.781	C2	C1	C3	123.205
C2	C1	H7	117.590	C2	C4	C6	179.781
C3	C1	H7	119.205	C3	C5	H9	121.119
C3	C5	H10	121.119	C4	C2	H8	119.205
C4	C6	H11	121.119	C4	C6	H12	121.119
H9	C5	H10	117.762	H11	C6	H12	117.762

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

using model chemistry: MP3/cc-pVDZ

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: MP3/cc-pVDZ

States and conformations

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