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	hartrees
Energy at 0K	-229.293038
Energy at 298.15K	-229.297526
HF Energy	-229.293038
Nuclear repulsion energy	177.967516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3329	3004	0.00
2	A_g	3297	2976	0.00
3	A_g	2218	2002	0.00
4	A_g	1653	1492	0.00
5	A_g	1549	1398	0.00
6	A_g	1263	1140	0.00
7	A_g	1113	1004	0.00
8	A_g	1062	958	0.00
9	A_g	592	534	0.00
10	A_g	261	235	0.00
11	A_u	3369	3041	7.86
12	A_u	1167	1053	0.39
13	A_u	1045	943	56.58
14	A_u	552	498	3.55
15	A_u	391	353	20.49
16	A_u	83	75	0.29
17	B_g	3369	3041	0.00
18	B_g	1169	1055	0.00
19	B_g	1043	941	0.00
20	B_g	764	689	0.00
21	B_g	363	328	0.00
22	B_u	3339	3013	10.38
23	B_u	3298	2977	11.14
24	B_u	2228	2011	145.67
25	B_u	1624	1466	0.59
26	B_u	1425	1287	17.67
27	B_u	1207	1089	2.06
28	B_u	1065	961	149.59
29	B_u	611	551	33.66
30	B_u	137	124	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.327	0.661	0.000
C2	0.327	-0.661	0.000
C3	0.327	1.782	0.000
C4	-0.327	-1.782	0.000
C5	0.982	2.895	0.000
C6	-0.982	-2.895	0.000
H7	-1.402	0.675	0.000
H8	1.402	-0.675	0.000
H9	1.265	3.378	0.917
H10	1.265	3.378	-0.917
H11	-1.265	-3.378	0.917
H12	-1.265	-3.378	-0.917

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4755	1.2973	2.4429	2.5887	3.6158	1.0748	2.1853	3.2801	3.2801	4.2474	4.2474
C2	1.4755		2.4429	1.2973	3.6158	2.5887	2.1853	1.0748	4.2474	4.2474	3.2801	3.2801
C3	1.2973	2.4429		3.6227	1.2913	4.8560	2.0525	2.6817	2.0666	2.0666	5.4774	5.4774
C4	2.4429	1.2973	3.6227		4.8560	1.2913	2.6817	2.0525	5.4774	5.4774	2.0666	2.0666
C5	2.5887	3.6158	1.2913	4.8560		6.1133	3.2568	3.5947	1.0748	1.0748	6.7262	6.7262
C6	3.6158	2.5887	4.8560	1.2913	6.1133		3.5947	3.2568	6.7262	6.7262	1.0748	1.0748
H7	1.0748	2.1853	2.0525	2.6817	3.2568	3.5947		3.1119	3.9063	3.9063	4.1585	4.1585
H8	2.1853	1.0748	2.6817	2.0525	3.5947	3.2568	3.1119		4.1585	4.1585	3.9063	3.9063
H9	3.2801	4.2474	2.0666	5.4774	1.0748	6.7262	3.9063	4.1585		1.8340	7.2151	7.4446
H10	3.2801	4.2474	2.0666	5.4774	1.0748	6.7262	3.9063	4.1585	1.8340		7.4446	7.2151
H11	4.2474	3.2801	5.4774	2.0666	6.7262	1.0748	4.1585	3.9063	7.2151	7.4446		1.8340
H12	4.2474	3.2801	5.4774	2.0666	6.7262	1.0748	4.1585	3.9063	7.4446	7.2151	1.8340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.399	C1	C2	H8	117.069
C1	C3	C5	179.826	C2	C1	C3	123.399
C2	C1	H7	117.069	C2	C4	C6	179.826
C3	C1	H7	119.532	C3	C5	H9	121.439
C3	C5	H10	121.439	C4	C2	H8	119.532
C4	C6	H11	121.439	C4	C6	H12	121.439
H9	C5	H10	117.121	H11	C6	H12	117.121

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

using model chemistry: HF/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	-0.306
2	C	-0.306
3	C	0.017
4	C	0.017
5	C	-0.455
6	C	-0.455
7	H	0.265
8	H	0.265
9	H	0.240
10	H	0.240
11	H	0.240
12	H	0.240

	x	y	z
x	7.195	6.786	0.000
y	6.786	18.235	0.000
z	0.000	0.000	4.029

<r²>	239.797
(<r²>)^1/2	15.485

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

using model chemistry: HF/3-21G*

States and conformations

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