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	hartrees
Energy at 0K	-231.716346
Energy at 298.15K	-231.720309
HF Energy	-230.651781
Nuclear repulsion energy	176.960428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3190	3007	0.00
2	A_g	3168	2986	0.00
3	A_g	2021	1905	0.00
4	A_g	1501	1415	0.00
5	A_g	1400	1319	0.00
6	A_g	1177	1110	0.00
7	A_g	1039	980	0.00
8	A_g	878	828	0.00
9	A_g	538	507	0.00
10	A_g	227	214	0.00
11	A_u	3258	3071	0.13
12	A_u	1009	951	2.39
13	A_u	929	876	34.72
14	A_u	495	466	4.01
15	A_u	350	330	12.68
16	A_u	81	77	0.73
17	B_g	3258	3071	0.00
18	B_g	1010	953	0.00
19	B_g	894	843	0.00
20	B_g	682	643	0.00
21	B_g	313	295	0.00
22	B_u	3198	3015	2.62
23	B_u	3168	2987	6.50
24	B_u	2037	1920	68.48
25	B_u	1462	1378	0.64
26	B_u	1260	1187	10.17
27	B_u	1098	1035	2.21
28	B_u	879	828	98.16
29	B_u	540	509	30.26
30	B_u	120	113	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	-0.329	0.650	0.000
C2	0.329	-0.650	0.000
C3	0.329	1.786	0.000
C4	-0.329	-1.786	0.000
C5	0.992	2.910	0.000
C6	-0.992	-2.910	0.000
H7	-1.413	0.668	0.000
H8	1.413	-0.668	0.000
H9	1.275	3.392	0.926
H10	1.275	3.392	-0.926
H11	-1.275	-3.392	0.926
H12	-1.275	-3.392	-0.926

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4578	1.3132	2.4363	2.6183	3.6218	1.0838	2.1847	3.3089	3.3089	4.2531	4.2531
C2	1.4578		2.4363	1.3132	3.6218	2.6183	2.1847	1.0838	4.2531	4.2531	3.3089	3.3089
C3	1.3132	2.4363		3.6325	1.3052	4.8790	2.0706	2.6824	2.0810	2.0810	5.4993	5.4993
C4	2.4363	1.3132	3.6325		4.8790	1.3052	2.6824	2.0706	5.4993	5.4993	2.0810	2.0810
C5	2.6183	3.6218	1.3052	4.8790		6.1499	3.2888	3.6027	1.0816	1.0816	6.7614	6.7614
C6	3.6218	2.6183	4.8790	1.3052	6.1499		3.6027	3.2888	6.7614	6.7614	1.0816	1.0816
H7	1.0838	2.1847	2.0706	2.6824	3.2888	3.6027		3.1257	3.9377	3.9377	4.1659	4.1659
H8	2.1847	1.0838	2.6824	2.0706	3.6027	3.2888	3.1257		4.1659	4.1659	3.9377	3.9377
H9	3.3089	4.2531	2.0810	5.4993	1.0816	6.7614	3.9377	4.1659		1.8527	7.2469	7.4800
H10	3.3089	4.2531	2.0810	5.4993	1.0816	6.7614	3.9377	4.1659	1.8527		7.4800	7.2469
H11	4.2531	3.3089	5.4993	2.0810	6.7614	1.0816	4.1659	3.9377	7.2469	7.4800		1.8527
H12	4.2531	3.3089	5.4993	2.0810	6.7614	1.0816	4.1659	3.9377	7.4800	7.2469	1.8527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.014	C1	C2	H8	117.792
C1	C3	C5	179.595	C2	C1	C3	123.014
C2	C1	H7	117.792	C2	C4	C6	179.595
C3	C1	H7	119.194	C3	C5	H9	121.073
C3	C5	H10	121.073	C4	C2	H8	119.194
C4	C6	H11	121.073	C4	C6	H12	121.073
H9	C5	H10	117.853	H11	C6	H12	117.853

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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