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	hartrees
Energy at 0K	-231.831826
Energy at 298.15K	-231.835844
HF Energy	-231.831826
Nuclear repulsion energy	176.475604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3187	3028	0.00
2	A_g	3162	3005	0.00
3	A_g	2073	1970	0.00
4	A_g	1531	1455	0.00
5	A_g	1418	1348	0.00
6	A_g	1193	1134	0.00
7	A_g	1059	1007	0.00
8	A_g	883	839	0.00
9	A_g	546	519	0.00
10	A_g	237	226	0.00
11	A_u	3236	3075	5.70
12	A_u	1023	972	0.01
13	A_u	934	888	35.92
14	A_u	492	468	3.11
15	A_u	368	349	9.66
16	A_u	87	82	0.42
17	B_g	3236	3075	0.00
18	B_g	1025	974	0.00
19	B_g	899	855	0.00
20	B_g	682	648	0.00
21	B_g	332	316	0.00
22	B_u	3195	3036	6.80
23	B_u	3162	3005	19.50
24	B_u	2095	1991	100.93
25	B_u	1481	1407	0.36
26	B_u	1285	1221	12.34
27	B_u	1130	1074	2.21
28	B_u	883	839	115.15
29	B_u	556	528	23.23
30	B_u	124	118	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.326	0.655	0.000
C2	0.326	-0.655	0.000
C3	0.326	1.796	0.000
C4	-0.326	-1.796	0.000
C5	0.975	2.927	0.000
C6	-0.975	-2.927	0.000
H7	-1.415	0.667	0.000
H8	1.415	-0.667	0.000
H9	1.258	3.422	0.928
H10	1.258	3.422	-0.928
H11	-1.258	-3.422	0.928
H12	-1.258	-3.422	-0.928

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4625	1.3144	2.4506	2.6183	3.6398	1.0894	2.1859	3.3209	3.3209	4.2836	4.2836
C2	1.4625		2.4506	1.3144	3.6398	2.6183	2.1859	1.0894	4.2836	4.2836	3.3209	3.3209
C3	1.3144	2.4506		3.6506	1.3039	4.8988	2.0753	2.6929	2.0913	2.0913	5.5316	5.5316
C4	2.4506	1.3144	3.6506		4.8988	1.3039	2.6929	2.0753	5.5316	5.5316	2.0913	2.0913
C5	2.6183	3.6398	1.3039	4.8988		6.1700	3.2895	3.6206	1.0890	1.0890	6.7939	6.7939
C6	3.6398	2.6183	4.8988	1.3039	6.1700		3.6206	3.2895	6.7939	6.7939	1.0890	1.0890
H7	1.0894	2.1859	2.0753	2.6929	3.2895	3.6206		3.1290	3.9494	3.9494	4.1959	4.1959
H8	2.1859	1.0894	2.6929	2.0753	3.6206	3.2895	3.1290		4.1959	4.1959	3.9494	3.9494
H9	3.3209	4.2836	2.0913	5.5316	1.0890	6.7939	3.9494	4.1959		1.8553	7.2921	7.5244
H10	3.3209	4.2836	2.0913	5.5316	1.0890	6.7939	3.9494	4.1959	1.8553		7.5244	7.2921
H11	4.2836	3.3209	5.5316	2.0913	6.7939	1.0890	4.1959	3.9494	7.2921	7.5244		1.8553
H12	4.2836	3.3209	5.5316	2.0913	6.7939	1.0890	4.1959	3.9494	7.5244	7.2921	1.8553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.793	C1	C2	H8	117.113
C1	C3	C5	179.895	C2	C1	C3	123.793
C2	C1	H7	117.113	C2	C4	C6	179.895
C3	C1	H7	119.094	C3	C5	H9	121.587
C3	C5	H10	121.587	C4	C2	H8	119.094
C4	C6	H11	121.587	C4	C6	H12	121.587
H9	C5	H10	116.825	H11	C6	H12	116.825

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

using model chemistry: PBE1PBE/6-31G*

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	-0.319
2	C	-0.319
3	C	0.303
4	C	0.303
5	C	-0.576
6	C	-0.576
7	H	0.199
8	H	0.199
9	H	0.197
10	H	0.197
11	H	0.197
12	H	0.197

	x	y	z
x	7.660	6.183	0.000
y	6.183	19.512	0.000
z	0.000	0.000	4.876

<r²>	242.931
(<r²>)^1/2	15.586

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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