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	hartrees
Energy at 0K	-231.912924
Energy at 298.15K	-231.916956
HF Energy	-231.912924
Nuclear repulsion energy	177.176080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3156	3033	0.00
2	A_g	3129	3007	0.00
3	A_g	2048	1968	0.00
4	A_g	1506	1448	0.00
5	A_g	1391	1337	0.00
6	A_g	1176	1130	0.00
7	A_g	1045	1005	0.00
8	A_g	885	850	0.00
9	A_g	545	524	0.00
10	A_g	235	226	0.00
11	A_u	3204	3079	1.99
12	A_u	1004	965	0.73
13	A_u	928	892	37.33
14	A_u	492	473	2.78
15	A_u	359	345	12.69
16	A_u	85	82	0.57
17	B_g	3204	3079	0.00
18	B_g	1006	967	0.00
19	B_g	898	863	0.00
20	B_g	684	657	0.00
21	B_g	323	310	0.00
22	B_u	3165	3042	4.22
23	B_u	3129	3007	12.42
24	B_u	2071	1990	144.08
25	B_u	1451	1395	1.31
26	B_u	1263	1214	13.83
27	B_u	1116	1073	2.14
28	B_u	885	851	103.09
29	B_u	553	531	32.59
30	B_u	123	118	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	0.653	0.000
C2	0.324	-0.653	0.000
C3	0.324	1.789	0.000
C4	-0.324	-1.789	0.000
C5	0.968	2.917	0.000
C6	-0.968	-2.917	0.000
H7	-1.410	0.670	0.000
H8	1.410	-0.670	0.000
H9	1.247	3.408	0.927
H10	1.247	3.408	-0.927
H11	-1.247	-3.408	0.927
H12	-1.247	-3.408	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4581	1.3082	2.4425	2.6063	3.6272	1.0865	2.1817	3.3038	3.3038	4.2662	4.2662
C2	1.4581		2.4425	1.3082	3.6272	2.6063	2.1817	1.0865	4.2662	4.2662	3.3038	3.3038
C3	1.3082	2.4425		3.6371	1.2981	4.8802	2.0642	2.6890	2.0808	2.0808	5.5079	5.5079
C4	2.4425	1.3082	3.6371		4.8802	1.2981	2.6890	2.0642	5.5079	5.5079	2.0808	2.0808
C5	2.6063	3.6272	1.2981	4.8802		6.1460	3.2715	3.6140	1.0857	1.0857	6.7647	6.7647
C6	3.6272	2.6063	4.8802	1.2981	6.1460		3.6140	3.2715	6.7647	6.7647	1.0857	1.0857
H7	1.0865	2.1817	2.0642	2.6890	3.2715	3.6140		3.1232	3.9261	3.9261	4.1852	4.1852
H8	2.1817	1.0865	2.6890	2.0642	3.6140	3.2715	3.1232		4.1852	4.1852	3.9261	3.9261
H9	3.3038	4.2662	2.0808	5.5079	1.0857	6.7647	3.9261	4.1852		1.8545	7.2572	7.4904
H10	3.3038	4.2662	2.0808	5.5079	1.0857	6.7647	3.9261	4.1852	1.8545		7.4904	7.2572
H11	4.2662	3.3038	5.5079	2.0808	6.7647	1.0857	4.1852	3.9261	7.2572	7.4904		1.8545
H12	4.2662	3.3038	5.5079	2.0808	6.7647	1.0857	4.1852	3.9261	7.4904	7.2572	1.8545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.909	C1	C2	H8	117.300
C1	C3	C5	179.958	C2	C1	C3	123.909
C2	C1	H7	117.300	C2	C4	C6	179.958
C3	C1	H7	118.791	C3	C5	H9	121.344
C3	C5	H10	121.344	C4	C2	H8	118.791
C4	C6	H11	121.344	C4	C6	H12	121.344
H9	C5	H10	117.311	H11	C6	H12	117.311

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

using model chemistry: PBE1PBE/cc-pVTZ

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	-0.095
2	C	-0.095
3	C	0.035
4	C	0.035
5	C	-0.344
6	C	-0.344
7	H	0.136
8	H	0.136
9	H	0.134
10	H	0.134
11	H	0.134
12	H	0.134

	x	y	z
x	9.228	5.763	0.000
y	5.763	20.834	0.000
z	0.000	0.000	6.280

<r²>	241.609
(<r²>)^1/2	15.544

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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