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	hartrees
Energy at 0K	-230.558856
Energy at 298.15K	-230.562910
HF Energy	-230.558856
Nuclear repulsion energy	176.606996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3175	3048	0.00
2	A_g	3146	3019	0.00
3	A_g	2072	1989	0.00
4	A_g	1534	1472	0.00
5	A_g	1438	1380	0.00
6	A_g	1196	1148	0.00
7	A_g	1048	1006	0.00
8	A_g	927	890	0.00
9	A_g	554	531	0.00
10	A_g	232	223	0.00
11	A_u	3218	3089	4.10
12	A_u	1058	1016	2.26
13	A_u	952	914	55.03
14	A_u	498	478	5.17
15	A_u	350	336	15.64
16	A_u	85	82	0.65
17	B_g	3218	3089	0.00
18	B_g	1061	1018	0.00
19	B_g	926	889	0.00
20	B_g	699	670	0.00
21	B_g	316	303	0.00
22	B_u	3187	3059	7.06
23	B_u	3146	3020	8.07
24	B_u	2098	2013	94.25
25	B_u	1505	1445	1.01
26	B_u	1319	1266	5.05
27	B_u	1137	1091	3.80
28	B_u	928	891	152.51
29	B_u	553	531	27.73
30	B_u	123	118	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.328	0.656	0.000
C2	0.328	-0.656	0.000
C3	0.328	1.793	0.000
C4	-0.328	-1.793	0.000
C5	0.983	2.919	0.000
C6	-0.983	-2.919	0.000
H7	-1.416	0.663	0.000
H8	1.416	-0.663	0.000
H9	1.270	3.412	0.927
H10	1.270	3.412	-0.927
H11	-1.270	-3.412	0.927
H12	-1.270	-3.412	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4676	1.3125	2.4498	2.6147	3.6347	1.0886	2.1871	3.3175	3.3175	4.2779	4.2779
C2	1.4676		2.4498	1.3125	3.6347	2.6147	2.1871	1.0886	4.2779	4.2779	3.3175	3.3175
C3	1.3125	2.4498		3.6462	1.3022	4.8910	2.0788	2.6865	2.0897	2.0897	5.5236	5.5236
C4	2.4498	1.3125	3.6462		4.8910	1.3022	2.6865	2.0788	5.5236	5.5236	2.0897	2.0897
C5	2.6147	3.6347	1.3022	4.8910		6.1597	3.2937	3.6075	1.0885	1.0885	6.7834	6.7834
C6	3.6347	2.6147	4.8910	1.3022	6.1597		3.6075	3.2937	6.7834	6.7834	1.0885	1.0885
H7	1.0886	2.1871	2.0788	2.6865	3.2937	3.6075		3.1277	3.9540	3.9540	4.1817	4.1817
H8	2.1871	1.0886	2.6865	2.0788	3.6075	3.2937	3.1277		4.1817	4.1817	3.9540	3.9540
H9	3.3175	4.2779	2.0897	5.5236	1.0885	6.7834	3.9540	4.1817		1.8539	7.2816	7.5139
H10	3.3175	4.2779	2.0897	5.5236	1.0885	6.7834	3.9540	4.1817	1.8539		7.5139	7.2816
H11	4.2779	3.3175	5.5236	2.0897	6.7834	1.0885	4.1817	3.9540	7.2816	7.5139		1.8539
H12	4.2779	3.3175	5.5236	2.0897	6.7834	1.0885	4.1817	3.9540	7.5139	7.2816	1.8539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.478	C1	C2	H8	116.874
C1	C3	C5	179.760	C2	C1	C3	123.478
C2	C1	H7	116.874	C2	C4	C6	179.760
C3	C1	H7	119.648	C3	C5	H9	121.616
C3	C5	H10	121.616	C4	C2	H8	119.648
C4	C6	H11	121.616	C4	C6	H12	121.616
H9	C5	H10	116.768	H11	C6	H12	116.768

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

using model chemistry: PBE1PBE/3-21G*

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	-0.352
2	C	-0.352
3	C	0.143
4	C	0.143
5	C	-0.529
6	C	-0.529
7	H	0.254
8	H	0.254
9	H	0.242
10	H	0.242
11	H	0.242
12	H	0.242

	x	y	z
x	7.057	6.296	0.000
y	6.296	18.575	0.000
z	0.000	0.000	4.194

<r²>	242.478
(<r²>)^1/2	15.572

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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