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	hartrees
Energy at 0K	-228.081994
Energy at 298.15K	-228.085625
HF Energy	-227.703538
Nuclear repulsion energy	173.625585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3473	3087	0.00
2	A_g	3424	3044	0.00
3	A_g	2138	1900	0.00
4	A_g	1644	1461	0.00
5	A_g	1529	1359	0.00
6	A_g	1238	1101	0.00
7	A_g	1094	972	0.00
8	A_g	943	838	0.00
9	A_g	549	488	0.00
10	A_g	228	203	0.00
11	A_u	3562	3166	0.71
12	A_u	1122	997	0.01
13	A_u	1011	898	13.32
14	A_u	505	449	3.01
15	A_u	343	305	1.48
16	A_u	75	67	0.08
17	B_g	3562	3166	0.00
18	B_g	1124	999	0.00
19	B_g	974	866	0.00
20	B_g	719	639	0.00
21	B_g	316	281	0.00
22	B_u	3476	3090	14.06
23	B_u	3425	3044	15.04
24	B_u	2157	1917	9.80
25	B_u	1623	1443	10.15
26	B_u	1374	1222	16.82
27	B_u	1157	1029	0.74
28	B_u	944	839	42.09
29	B_u	551	490	4.79
30	B_u	122	109	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.335	0.677	0.000
C2	0.335	-0.677	0.000
C3	0.335	1.826	0.000
C4	-0.335	-1.826	0.000
C5	1.006	2.966	0.000
C6	-1.006	-2.966	0.000
H7	-1.440	0.682	0.000
H8	1.440	-0.682	0.000
H9	1.301	3.468	0.935
H10	1.301	3.468	-0.935
H11	-1.301	-3.468	0.935
H12	-1.301	-3.468	-0.935

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5110	1.3308	2.5033	2.6532	3.7041	1.1041	2.2356	3.3678	3.3678	4.3575	4.3575
C2	1.5110		2.5033	1.3308	3.7041	2.6532	2.2356	1.1041	4.3575	4.3575	3.3678	3.3678
C3	1.3308	2.5033		3.7137	1.3224	4.9764	2.1118	2.7407	2.1218	2.1218	5.6198	5.6198
C4	2.5033	1.3308	3.7137		4.9764	1.3224	2.7407	2.1118	5.6198	5.6198	2.1218	2.1218
C5	2.6532	3.7041	1.3224	4.9764		6.2638	3.3463	3.6736	1.1015	1.1015	6.8987	6.8987
C6	3.7041	2.6532	4.9764	1.3224	6.2638		3.6736	3.3463	6.8987	6.8987	1.1015	1.1015
H7	1.1041	2.2356	2.1118	2.7407	3.3463	3.6736		3.1860	4.0181	4.0181	4.2566	4.2566
H8	2.2356	1.1041	2.7407	2.1118	3.6736	3.3463	3.1860		4.2566	4.2566	4.0181	4.0181
H9	3.3678	4.3575	2.1218	5.6198	1.1015	6.8987	4.0181	4.2566		1.8702	7.4080	7.6405
H10	3.3678	4.3575	2.1218	5.6198	1.1015	6.8987	4.0181	4.2566	1.8702		7.6405	7.4080
H11	4.3575	3.3678	5.6198	2.1218	6.8987	1.1015	4.2566	4.0181	7.4080	7.6405		1.8702
H12	4.3575	3.3678	5.6198	2.1218	6.8987	1.1015	4.2566	4.0181	7.6405	7.4080	1.8702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.369	C1	C2	H8	116.626
C1	C3	C5	179.783	C2	C1	C3	123.369
C2	C1	H7	116.626	C2	C4	C6	179.783
C3	C1	H7	120.005	C3	C5	H9	121.906
C3	C5	H10	121.906	C4	C2	H8	120.005
C4	C6	H11	121.906	C4	C6	H12	121.906
H9	C5	H10	116.188	H11	C6	H12	116.188

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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

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