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	hartrees
Energy at 0K	-232.031660
Energy at 298.15K	-232.035661
HF Energy	-232.031660
Nuclear repulsion energy	176.276548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3168	3031	0.00
2	A_g	3144	3008	0.00
3	A_g	2054	1965	0.00
4	A_g	1524	1458	0.00
5	A_g	1415	1354	0.00
6	A_g	1187	1136	0.00
7	A_g	1052	1007	0.00
8	A_g	876	838	0.00
9	A_g	542	519	0.00
10	A_g	238	227	0.00
11	A_u	3215	3076	8.00
12	A_u	1022	978	0.00
13	A_u	931	890	35.25
14	A_u	490	469	2.98
15	A_u	366	351	9.31
16	A_u	87	83	0.41
17	B_g	3215	3076	0.00
18	B_g	1024	980	0.00
19	B_g	895	856	0.00
20	B_g	678	649	0.00
21	B_g	331	317	0.00
22	B_u	3177	3039	8.12
23	B_u	3144	3008	25.68
24	B_u	2078	1988	96.32
25	B_u	1478	1414	0.41
26	B_u	1283	1228	12.56
27	B_u	1125	1076	2.49
28	B_u	877	839	113.53
29	B_u	554	530	22.69
30	B_u	124	119	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	-0.326	0.656	0.000
C2	0.326	-0.656	0.000
C3	0.326	1.799	0.000
C4	-0.326	-1.799	0.000
C5	0.973	2.932	0.000
C6	-0.973	-2.932	0.000
H7	-1.416	0.668	0.000
H8	1.416	-0.668	0.000
H9	1.255	3.430	0.927
H10	1.255	3.430	-0.927
H11	-1.255	-3.430	0.927
H12	-1.255	-3.430	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4644	1.3159	2.4547	2.6209	3.6460	1.0898	2.1871	3.3246	3.3246	4.2910	4.2910
C2	1.4644		2.4547	1.3159	3.6460	2.6209	2.1871	1.0898	4.2910	4.2910	3.3246	3.3246
C3	1.3159	2.4547		3.6565	1.3050	4.9063	2.0765	2.6966	2.0934	2.0934	5.5404	5.5404
C4	2.4547	1.3159	3.6565		4.9063	1.3050	2.6966	2.0765	5.5404	5.5404	2.0934	2.0934
C5	2.6209	3.6460	1.3050	4.9063		6.1790	3.2912	3.6272	1.0896	1.0896	6.8042	6.8042
C6	3.6460	2.6209	4.9063	1.3050	6.1790		3.6272	3.2912	6.8042	6.8042	1.0896	1.0896
H7	1.0898	2.1871	2.0765	2.6966	3.2912	3.6272		3.1301	3.9523	3.9523	4.2039	4.2039
H8	2.1871	1.0898	2.6966	2.0765	3.6272	3.2912	3.1301		4.2039	4.2039	3.9523	3.9523
H9	3.3246	4.2910	2.0934	5.5404	1.0896	6.8042	3.9523	4.2039		1.8550	7.3039	7.5358
H10	3.3246	4.2910	2.0934	5.5404	1.0896	6.8042	3.9523	4.2039	1.8550		7.5358	7.3039
H11	4.2910	3.3246	5.5404	2.0934	6.8042	1.0896	4.2039	3.9523	7.3039	7.5358		1.8550
H12	4.2910	3.3246	5.5404	2.0934	6.8042	1.0896	4.2039	3.9523	7.5358	7.3039	1.8550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.903	C1	C2	H8	117.044
C1	C3	C5	179.968	C2	C1	C3	123.903
C2	C1	H7	117.044	C2	C4	C6	179.968
C3	C1	H7	119.053	C3	C5	H9	121.652
C3	C5	H10	121.652	C4	C2	H8	119.053
C4	C6	H11	121.652	C4	C6	H12	121.652
H9	C5	H10	116.695	H11	C6	H12	116.695

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

using model chemistry: B3PW91/6-31G*

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	0.320
4	C	0.320
5	C	-0.578
6	C	-0.578
7	H	0.192
8	H	0.192
9	H	0.193
10	H	0.193
11	H	0.193
12	H	0.193

	x	y	z
x	7.670	6.200	0.000
y	6.200	19.695	0.000
z	0.000	0.000	4.892

<r²>	243.554
(<r²>)^1/2	15.606

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

using model chemistry: B3PW91/6-31G*

States and conformations

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