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	hartrees
Energy at 0K	-232.118498
Energy at 298.15K	-232.122523
HF Energy	-232.118498
Nuclear repulsion energy	176.980431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3165	3028	0.00
2	A_g	3136	3000	0.00
3	A_g	2053	1965	0.00
4	A_g	1510	1445	0.00
5	A_g	1395	1335	0.00
6	A_g	1179	1128	0.00
7	A_g	1046	1001	0.00
8	A_g	886	848	0.00
9	A_g	545	521	0.00
10	A_g	235	225	0.00
11	A_u	3212	3073	3.81
12	A_u	1008	965	0.17
13	A_u	931	891	39.89
14	A_u	493	471	3.06
15	A_u	357	342	14.37
16	A_u	85	81	0.58
17	B_g	3212	3073	0.00
18	B_g	1010	966	0.00
19	B_g	899	860	0.00
20	B_g	684	655	0.00
21	B_g	322	308	0.00
22	B_u	3174	3036	5.70
23	B_u	3136	3000	17.48
24	B_u	2076	1987	129.85
25	B_u	1456	1392	0.97
26	B_u	1267	1212	13.00
27	B_u	1118	1069	2.10
28	B_u	886	848	109.23
29	B_u	552	528	32.33
30	B_u	123	118	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	0.654	0.000
C2	0.324	-0.654	0.000
C3	0.324	1.792	0.000
C4	-0.324	-1.792	0.000
C5	0.970	2.920	0.000
C6	-0.970	-2.920	0.000
H7	-1.411	0.671	0.000
H8	1.411	-0.671	0.000
H9	1.250	3.411	0.927
H10	1.250	3.411	-0.927
H11	-1.250	-3.411	0.927
H12	-1.250	-3.411	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4607	1.3097	2.4462	2.6093	3.6318	1.0865	2.1836	3.3071	3.3071	4.2711	4.2711
C2	1.4607		2.4462	1.3097	3.6318	2.6093	2.1836	1.0865	4.2711	4.2711	3.3071	3.3071
C3	1.3097	2.4462		3.6422	1.2995	4.8863	2.0659	2.6920	2.0825	2.0825	5.5143	5.5143
C4	2.4462	1.3097	3.6422		4.8863	1.2995	2.6920	2.0659	5.5143	5.5143	2.0825	2.0825
C5	2.6093	3.6318	1.2995	4.8863		6.1533	3.2750	3.6177	1.0859	1.0859	6.7723	6.7723
C6	3.6318	2.6093	4.8863	1.2995	6.1533		3.6177	3.2750	6.7723	6.7723	1.0859	1.0859
H7	1.0865	2.1836	2.0659	2.6920	3.2750	3.6177		3.1246	3.9301	3.9301	4.1891	4.1891
H8	2.1836	1.0865	2.6920	2.0659	3.6177	3.2750	3.1246		4.1891	4.1891	3.9301	3.9301
H9	3.3071	4.2711	2.0825	5.5143	1.0859	6.7723	3.9301	4.1891		1.8544	7.2654	7.4983
H10	3.3071	4.2711	2.0825	5.5143	1.0859	6.7723	3.9301	4.1891	1.8544		7.4983	7.2654
H11	4.2711	3.3071	5.5143	2.0825	6.7723	1.0859	4.1891	3.9301	7.2654	7.4983		1.8544
H12	4.2711	3.3071	5.5143	2.0825	6.7723	1.0859	4.1891	3.9301	7.4983	7.2654	1.8544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.919	C1	C2	H8	117.264
C1	C3	C5	179.907	C2	C1	C3	123.919
C2	C1	H7	117.264	C2	C4	C6	179.907
C3	C1	H7	118.817	C3	C5	H9	121.366
C3	C5	H10	121.366	C4	C2	H8	118.817
C4	C6	H11	121.366	C4	C6	H12	121.366
H9	C5	H10	117.268	H11	C6	H12	117.268

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

using model chemistry: mPW1PW91/6-311G**

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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Number	Element	Mulliken
1	C	-0.162
2	C	-0.162
3	C	0.005
4	C	0.005
5	C	-0.276
6	C	-0.276
7	H	0.139
8	H	0.139
9	H	0.147
10	H	0.147
11	H	0.147
12	H	0.147

	x	y	z
x	8.533	5.978	0.000
y	5.978	20.241	0.000
z	0.000	0.000	5.490

<r²>	241.988
(<r²>)^1/2	15.556

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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