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	hartrees
Energy at 0K	-232.108739
Energy at 298.15K	-232.112751
HF Energy	-232.108739
Nuclear repulsion energy	177.073861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3139	3005	0.00
2	A_g	3114	2981	0.00
3	A_g	2027	1941	0.00
4	A_g	1499	1435	0.00
5	A_g	1390	1331	0.00
6	A_g	1172	1122	0.00
7	A_g	1040	996	0.00
8	A_g	884	847	0.00
9	A_g	541	518	0.00
10	A_g	234	224	0.00
11	A_u	3187	3050	1.87
12	A_u	1004	961	1.47
13	A_u	927	887	36.39
14	A_u	492	471	2.68
15	A_u	358	343	13.36
16	A_u	85	81	0.65
17	B_g	3187	3050	0.00
18	B_g	1006	963	0.00
19	B_g	897	859	0.00
20	B_g	682	653	0.00
21	B_g	321	307	0.00
22	B_u	3149	3015	3.21
23	B_u	3115	2982	15.52
24	B_u	2052	1964	147.66
25	B_u	1451	1389	1.46
26	B_u	1263	1209	15.83
27	B_u	1111	1064	2.89
28	B_u	885	847	102.68
29	B_u	550	527	34.80
30	B_u	123	118	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	0.654	0.000
C2	0.324	-0.654	0.000
C3	0.324	1.791	0.000
C4	-0.324	-1.791	0.000
C5	0.968	2.919	0.000
C6	-0.968	-2.919	0.000
H7	-1.410	0.671	0.000
H8	1.410	-0.671	0.000
H9	1.248	3.411	0.926
H10	1.248	3.411	-0.926
H11	-1.248	-3.411	0.926
H12	-1.248	-3.411	-0.926

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4596	1.3089	2.4450	2.6075	3.6302	1.0864	2.1825	3.3064	3.3064	4.2705	4.2705
C2	1.4596		2.4450	1.3089	3.6302	2.6075	2.1825	1.0864	4.2705	4.2705	3.3064	3.3064
C3	1.3089	2.4450		3.6403	1.2986	4.8838	2.0648	2.6909	2.0824	2.0824	5.5130	5.5130
C4	2.4450	1.3089	3.6403		4.8838	1.2986	2.6909	2.0648	5.5130	5.5130	2.0824	2.0824
C5	2.6075	3.6302	1.2986	4.8838		6.1501	3.2726	3.6167	1.0856	1.0856	6.7703	6.7703
C6	3.6302	2.6075	4.8838	1.2986	6.1501		3.6167	3.2726	6.7703	6.7703	1.0856	1.0856
H7	1.0864	2.1825	2.0648	2.6909	3.2726	3.6167		3.1236	3.9287	3.9287	4.1890	4.1890
H8	2.1825	1.0864	2.6909	2.0648	3.6167	3.2726	3.1236		4.1890	4.1890	3.9287	3.9287
H9	3.3064	4.2705	2.0824	5.5130	1.0856	6.7703	3.9287	4.1890		1.8521	7.2648	7.4972
H10	3.3064	4.2705	2.0824	5.5130	1.0856	6.7703	3.9287	4.1890	1.8521		7.4972	7.2648
H11	4.2705	3.3064	5.5130	2.0824	6.7703	1.0856	4.1890	3.9287	7.2648	7.4972		1.8521
H12	4.2705	3.3064	5.5130	2.0824	6.7703	1.0856	4.1890	3.9287	7.4972	7.2648	1.8521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.955	C1	C2	H8	117.254
C1	C3	C5	179.950	C2	C1	C3	123.955
C2	C1	H7	117.254	C2	C4	C6	179.950
C3	C1	H7	118.790	C3	C5	H9	121.458
C3	C5	H10	121.458	C4	C2	H8	118.790
C4	C6	H11	121.458	C4	C6	H12	121.458
H9	C5	H10	117.084	H11	C6	H12	117.084

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

using model chemistry: B3PW91/6-311+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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Number	Element	Mulliken
1	C	-0.587
2	C	-0.587
3	C	0.642
4	C	0.642
5	C	-0.501
6	C	-0.501
7	H	0.129
8	H	0.129
9	H	0.159
10	H	0.159
11	H	0.159
12	H	0.159

	x	y	z
x	10.169	5.449	0.000
y	5.449	21.686	0.000
z	0.000	0.000	7.358

<r²>	242.052
(<r²>)^1/2	15.558

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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