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	hartrees
Energy at 0K	-231.706075
Energy at 298.15K	-231.710032
HF Energy	-230.663238
Nuclear repulsion energy	176.897144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3190	3190	0.00
2	A_g	3166	3166	0.00
3	A_g	2016	2016	0.00
4	A_g	1509	1509	0.00
5	A_g	1409	1409	0.00
6	A_g	1176	1176	0.00
7	A_g	1040	1040	0.00
8	A_g	883	883	0.00
9	A_g	537	537	0.00
10	A_g	226	226	0.00
11	A_u	3253	3253	0.23
12	A_u	1022	1022	1.70
13	A_u	931	931	35.85
14	A_u	494	494	4.09
15	A_u	348	348	12.47
16	A_u	81	81	0.58
17	B_g	3253	3253	0.00
18	B_g	1023	1023	0.00
19	B_g	895	895	0.00
20	B_g	681	681	0.00
21	B_g	315	315	0.00
22	B_u	3198	3198	2.99
23	B_u	3167	3167	6.07
24	B_u	2032	2032	62.72
25	B_u	1475	1475	0.40
26	B_u	1269	1269	9.48
27	B_u	1100	1100	1.97
28	B_u	884	884	100.75
29	B_u	539	539	28.70
30	B_u	119	119	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.330	0.651	0.000
C2	0.330	-0.651	0.000
C3	0.330	1.787	0.000
C4	-0.330	-1.787	0.000
C5	0.995	2.912	0.000
C6	-0.995	-2.912	0.000
H7	-1.411	0.669	0.000
H8	1.411	-0.669	0.000
H9	1.277	3.391	0.926
H10	1.277	3.391	-0.926
H11	-1.277	-3.391	0.926
H12	-1.277	-3.391	-0.926

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4602	1.3140	2.4385	2.6199	3.6242	1.0815	2.1855	3.3082	3.3082	4.2533	4.2533
C2	1.4602		2.4385	1.3140	3.6242	2.6199	2.1855	1.0815	4.2533	4.2533	3.3082	3.3082
C3	1.3140	2.4385		3.6350	1.3059	4.8820	2.0695	2.6840	2.0795	2.0795	5.5001	5.5001
C4	2.4385	1.3140	3.6350		4.8820	1.3059	2.6840	2.0695	5.5001	5.5001	2.0795	2.0795
C5	2.6199	3.6242	1.3059	4.8820		6.1535	3.2889	3.6050	1.0799	1.0799	6.7628	6.7628
C6	3.6242	2.6199	4.8820	1.3059	6.1535		3.6050	3.2889	6.7628	6.7628	1.0799	1.0799
H7	1.0815	2.1855	2.0695	2.6840	3.2889	3.6050		3.1241	3.9356	3.9356	4.1665	4.1665
H8	2.1855	1.0815	2.6840	2.0695	3.6050	3.2889	3.1241		4.1665	4.1665	3.9356	3.9356
H9	3.3082	4.2533	2.0795	5.5001	1.0799	6.7628	3.9356	4.1665		1.8516	7.2463	7.4791
H10	3.3082	4.2533	2.0795	5.5001	1.0799	6.7628	3.9356	4.1665	1.8516		7.4791	7.2463
H11	4.2533	3.3082	5.5001	2.0795	6.7628	1.0799	4.1665	3.9356	7.2463	7.4791		1.8516
H12	4.2533	3.3082	5.5001	2.0795	6.7628	1.0799	4.1665	3.9356	7.4791	7.2463	1.8516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.955	C1	C2	H8	117.838
C1	C3	C5	179.582	C2	C1	C3	122.955
C2	C1	H7	117.838	C2	C4	C6	179.582
C3	C1	H7	119.207	C3	C5	H9	120.990
C3	C5	H10	120.990	C4	C2	H8	119.207
C4	C6	H11	120.990	C4	C6	H12	120.990
H9	C5	H10	118.019	H11	C6	H12	118.019

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

using model chemistry: MP2=FULL/Def2TZVPP

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/Def2TZVPP

States and conformations

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