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	hartrees
Energy at 0K	-229.824202
Energy at 298.15K	-229.828083
HF Energy	-229.288739
Nuclear repulsion energy	175.272307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3163	2998	0.00
2	A_g	3158	2994	0.00
3	A_g	2007	1902	0.00
4	A_g	1560	1479	0.00
5	A_g	1452	1377	0.00
6	A_g	1179	1118	0.00
7	A_g	1031	977	0.00
8	A_g	948	899	0.00
9	A_g	539	511	0.00
10	A_g	216	205	0.00
11	A_u	3230	3062	8.04
12	A_u	1101	1043	0.79
13	A_u	948	899	44.55
14	A_u	497	471	7.01
15	A_u	296	281	12.69
16	A_u	75	71	0.31
17	B_g	3230	3062	0.00
18	B_g	1102	1045	0.00
19	B_g	927	878	0.00
20	B_g	696	660	0.00
21	B_g	278	263	0.00
22	B_u	3171	3006	6.70
23	B_u	3158	2994	8.84
24	B_u	2026	1920	27.69
25	B_u	1549	1469	0.78
26	B_u	1344	1274	3.75
27	B_u	1107	1050	2.02
28	B_u	949	899	124.60
29	B_u	534	506	21.39
30	B_u	116	110	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.333	0.663	0.000
C2	0.333	-0.663	0.000
C3	0.333	1.806	0.000
C4	-0.333	-1.806	0.000
C5	0.998	2.941	0.000
C6	-0.998	-2.941	0.000
H7	-1.423	0.669	0.000
H8	1.423	-0.669	0.000
H9	1.288	3.437	0.924
H10	1.288	3.437	-0.924
H11	-1.288	-3.437	0.924
H12	-1.288	-3.437	-0.924

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4833	1.3227	2.4691	2.6382	3.6650	1.0901	2.2033	3.3426	3.3426	4.3096	4.3096
C2	1.4833		2.4691	1.3227	3.6650	2.6382	2.2033	1.0901	4.3096	4.3096	3.3426	3.3426
C3	1.3227	2.4691		3.6731	1.3155	4.9303	2.0916	2.7044	2.1034	2.1034	5.5648	5.5648
C4	2.4691	1.3227	3.6731		4.9303	1.3155	2.7044	2.0916	5.5648	5.5648	2.1034	2.1034
C5	2.6382	3.6650	1.3155	4.9303		6.2116	3.3199	3.6350	1.0876	1.0876	6.8378	6.8378
C6	3.6650	2.6382	4.9303	1.3155	6.2116		3.6350	3.3199	6.8378	6.8378	1.0876	1.0876
H7	1.0901	2.2033	2.0916	2.7044	3.3199	3.6350		3.1441	3.9827	3.9827	4.2103	4.2103
H8	2.2033	1.0901	2.7044	2.0916	3.6350	3.3199	3.1441		4.2103	4.2103	3.9827	3.9827
H9	3.3426	4.3096	2.1034	5.5648	1.0876	6.8378	3.9827	4.2103		1.8473	7.3402	7.5691
H10	3.3426	4.3096	2.1034	5.5648	1.0876	6.8378	3.9827	4.2103	1.8473		7.5691	7.3402
H11	4.3096	3.3426	5.5648	2.1034	6.8378	1.0876	4.2103	3.9827	7.3402	7.5691		1.8473
H12	4.3096	3.3426	5.5648	2.1034	6.8378	1.0876	4.2103	3.9827	7.5691	7.3402	1.8473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.160	C1	C2	H8	116.954
C1	C3	C5	179.834	C2	C1	C3	123.160
C2	C1	H7	116.954	C2	C4	C6	179.834
C3	C1	H7	119.886	C3	C5	H9	121.869
C3	C5	H10	121.869	C4	C2	H8	119.886
C4	C6	H11	121.869	C4	C6	H12	121.869
H9	C5	H10	116.263	H11	C6	H12	116.263

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

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

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