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	hartrees
Energy at 0K	-230.854691
Energy at 298.15K	-230.858731
HF Energy	-230.854691
Nuclear repulsion energy	176.358485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3149	3038	0.00
2	A_g	3122	3013	0.00
3	A_g	2046	1974	0.00
4	A_g	1535	1481	0.00
5	A_g	1439	1388	0.00
6	A_g	1187	1145	0.00
7	A_g	1037	1000	0.00
8	A_g	919	887	0.00
9	A_g	546	527	0.00
10	A_g	232	224	0.00
11	A_u	3187	3075	8.62
12	A_u	1061	1024	1.16
13	A_u	948	915	46.90
14	A_u	495	478	4.58
15	A_u	346	333	12.45
16	A_u	86	83	0.53
17	B_g	3187	3075	0.00
18	B_g	1063	1026	0.00
19	B_g	920	888	0.00
20	B_g	693	668	0.00
21	B_g	311	300	0.00
22	B_u	3160	3049	8.35
23	B_u	3123	3013	15.75
24	B_u	2075	2002	82.49
25	B_u	1514	1461	0.52
26	B_u	1325	1279	6.45
27	B_u	1130	1091	3.79
28	B_u	919	887	133.75
29	B_u	550	530	24.60
30	B_u	124	120	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	-0.327	0.660	0.000
C2	0.327	-0.660	0.000
C3	0.327	1.798	0.000
C4	-0.327	-1.798	0.000
C5	0.981	2.926	0.000
C6	-0.981	-2.926	0.000
H7	-1.415	0.664	0.000
H8	1.415	-0.664	0.000
H9	1.268	3.422	0.925
H10	1.268	3.422	-0.925
H11	-1.268	-3.422	0.925
H12	-1.268	-3.422	-0.925

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4730	1.3133	2.4583	2.6163	3.6446	1.0881	2.1885	3.3212	3.3212	4.2899	4.2899
C2	1.4730		2.4583	1.3133	3.6446	2.6163	2.1885	1.0881	4.2899	4.2899	3.3212	3.3212
C3	1.3133	2.4583		3.6559	1.3030	4.9019	2.0792	2.6923	2.0921	2.0921	5.5367	5.5367
C4	2.4583	1.3133	3.6559		4.9019	1.3030	2.6923	2.0792	5.5367	5.5367	2.0921	2.0921
C5	2.6163	3.6446	1.3030	4.9019		6.1714	3.2949	3.6160	1.0882	1.0882	6.7976	6.7976
C6	3.6446	2.6163	4.9019	1.3030	6.1714		3.6160	3.2949	6.7976	6.7976	1.0882	1.0882
H7	1.0881	2.1885	2.0792	2.6923	3.2949	3.6160		3.1269	3.9575	3.9575	4.1924	4.1924
H8	2.1885	1.0881	2.6923	2.0792	3.6160	3.2949	3.1269		4.1924	4.1924	3.9575	3.9575
H9	3.3212	4.2899	2.0921	5.5367	1.0882	6.7976	3.9575	4.1924		1.8497	7.2991	7.5298
H10	3.3212	4.2899	2.0921	5.5367	1.0882	6.7976	3.9575	4.1924	1.8497		7.5298	7.2991
H11	4.2899	3.3212	5.5367	2.0921	6.7976	1.0882	4.1924	3.9575	7.2991	7.5298		1.8497
H12	4.2899	3.3212	5.5367	2.0921	6.7976	1.0882	4.1924	3.9575	7.5298	7.2991	1.8497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.731	C1	C2	H8	116.607
C1	C3	C5	179.780	C2	C1	C3	123.731
C2	C1	H7	116.607	C2	C4	C6	179.780
C3	C1	H7	119.662	C3	C5	H9	121.805
C3	C5	H10	121.805	C4	C2	H8	119.662
C4	C6	H11	121.805	C4	C6	H12	121.805
H9	C5	H10	116.391	H11	C6	H12	116.391

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

using model chemistry: B3LYP/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	-0.321
2	C	-0.321
3	C	0.161
4	C	0.161
5	C	-0.485
6	C	-0.485
7	H	0.218
8	H	0.218
9	H	0.213
10	H	0.213
11	H	0.213
12	H	0.213

	x	y	z
x	7.069	6.334	0.000
y	6.334	18.784	0.000
z	0.000	0.000	4.201

<r²>	243.543
(<r²>)^1/2	15.606

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

using model chemistry: B3LYP/3-21G

States and conformations

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