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	hartrees
Energy at 0K	-232.004309
Energy at 298.15K	-232.008332
HF Energy	-232.004309
Nuclear repulsion energy	176.733820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3191	3029	0.00
2	A_g	3166	3005	0.00
3	A_g	2076	1971	0.00
4	A_g	1533	1455	0.00
5	A_g	1419	1347	0.00
6	A_g	1192	1132	0.00
7	A_g	1058	1005	0.00
8	A_g	884	839	0.00
9	A_g	545	518	0.00
10	A_g	238	226	0.00
11	A_u	3240	3076	7.08
12	A_u	1023	971	0.00
13	A_u	935	888	33.94
14	A_u	492	467	2.90
15	A_u	369	351	9.10
16	A_u	87	82	0.39
17	B_g	3240	3076	0.00
18	B_g	1025	973	0.00
19	B_g	900	855	0.00
20	B_g	682	648	0.00
21	B_g	334	317	0.00
22	B_u	3199	3037	7.90
23	B_u	3166	3005	19.82
24	B_u	2098	1992	99.26
25	B_u	1483	1408	0.39
26	B_u	1284	1219	13.27
27	B_u	1131	1073	1.93
28	B_u	884	840	109.33
29	B_u	555	527	22.56
30	B_u	123	117	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.325	0.654	0.000
C2	0.325	-0.654	0.000
C3	0.325	1.794	0.000
C4	-0.325	-1.794	0.000
C5	0.973	2.923	0.000
C6	-0.973	-2.923	0.000
H7	-1.412	0.667	0.000
H8	1.412	-0.667	0.000
H9	1.255	3.418	0.926
H10	1.255	3.418	-0.926
H11	-1.255	-3.418	0.926
H12	-1.255	-3.418	-0.926

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4612	1.3123	2.4478	2.6143	3.6356	1.0871	2.1829	3.3154	3.3154	4.2780	4.2780
C2	1.4612		2.4478	1.3123	3.6356	2.6143	2.1829	1.0871	4.2780	4.2780	3.3154	3.3154
C3	1.3123	2.4478		3.6459	1.3020	4.8924	2.0712	2.6900	2.0877	2.0877	5.5239	5.5239
C4	2.4478	1.3123	3.6459		4.8924	1.3020	2.6900	2.0712	5.5239	5.5239	2.0877	2.0877
C5	2.6143	3.6356	1.3020	4.8924		6.1619	3.2834	3.6170	1.0868	1.0868	6.7844	6.7844
C6	3.6356	2.6143	4.8924	1.3020	6.1619		3.6170	3.2834	6.7844	6.7844	1.0868	1.0868
H7	1.0871	2.1829	2.0712	2.6900	3.2834	3.6170		3.1239	3.9420	3.9420	4.1911	4.1911
H8	2.1829	1.0871	2.6900	2.0712	3.6170	3.2834	3.1239		4.1911	4.1911	3.9420	3.9420
H9	3.3154	4.2780	2.0877	5.5239	1.0868	6.7844	3.9420	4.1911		1.8515	7.2817	7.5134
H10	3.3154	4.2780	2.0877	5.5239	1.0868	6.7844	3.9420	4.1911	1.8515		7.5134	7.2817
H11	4.2780	3.3154	5.5239	2.0877	6.7844	1.0868	4.1911	3.9420	7.2817	7.5134		1.8515
H12	4.2780	3.3154	5.5239	2.0877	6.7844	1.0868	4.1911	3.9420	7.5134	7.2817	1.8515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.817	C1	C2	H8	117.122
C1	C3	C5	179.916	C2	C1	C3	123.817
C2	C1	H7	117.122	C2	C4	C6	179.916
C3	C1	H7	119.062	C3	C5	H9	121.588
C3	C5	H10	121.588	C4	C2	H8	119.062
C4	C6	H11	121.588	C4	C6	H12	121.588
H9	C5	H10	116.823	H11	C6	H12	116.823

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

using model chemistry: B1B95/6-31G*

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	-0.303
2	C	-0.303
3	C	0.293
4	C	0.293
5	C	-0.551
6	C	-0.551
7	H	0.187
8	H	0.187
9	H	0.187
10	H	0.187
11	H	0.187
12	H	0.187

	x	y	z
x	7.626	6.125	0.000
y	6.125	19.353	0.000
z	0.000	0.000	4.870

<r²>	242.311
(<r²>)^1/2	15.566

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

using model chemistry: B1B95/6-31G*

States and conformations

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