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	hartrees
Energy at 0K	-232.223830
Energy at 298.15K	-232.227843
HF Energy	-232.223830
Nuclear repulsion energy	176.891535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3134	3134	0.00
2	A_g	3111	3111	0.00
3	A_g	2017	2017	0.00
4	A_g	1504	1504	0.00
5	A_g	1400	1400	0.00
6	A_g	1170	1170	0.00
7	A_g	1038	1038	0.00
8	A_g	889	889	0.00
9	A_g	540	540	0.00
10	A_g	236	236	0.00
11	A_u	3180	3180	3.64
12	A_u	1017	1017	1.14
13	A_u	929	929	36.01
14	A_u	493	493	2.54
15	A_u	357	357	13.02
16	A_u	85	85	0.57
17	B_g	3180	3180	0.00
18	B_g	1018	1018	0.00
19	B_g	900	900	0.00
20	B_g	681	681	0.00
21	B_g	320	320	0.00
22	B_u	3144	3144	4.32
23	B_u	3111	3111	19.17
24	B_u	2042	2042	138.19
25	B_u	1463	1463	0.59
26	B_u	1275	1275	16.47
27	B_u	1112	1112	3.17
28	B_u	889	889	100.63
29	B_u	552	552	33.46
30	B_u	125	125	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	0.656	0.000
C2	0.324	-0.656	0.000
C3	0.324	1.795	0.000
C4	-0.324	-1.795	0.000
C5	0.966	2.924	0.000
C6	-0.966	-2.924	0.000
H7	-1.409	0.672	0.000
H8	1.409	-0.672	0.000
H9	1.246	3.418	0.925
H10	1.246	3.418	-0.925
H11	-1.246	-3.418	0.925
H12	-1.246	-3.418	-0.925

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4636	1.3096	2.4513	2.6092	3.6379	1.0854	2.1830	3.3080	3.3080	4.2782	4.2782
C2	1.4636		2.4513	1.3096	3.6379	2.6092	2.1830	1.0854	4.2782	4.2782	3.3080	3.3080
C3	1.3096	2.4513		3.6477	1.2996	4.8923	2.0647	2.6949	2.0830	2.0830	5.5217	5.5217
C4	2.4513	1.3096	3.6477		4.8923	1.2996	2.6949	2.0647	5.5217	5.5217	2.0830	2.0830
C5	2.6092	3.6379	1.2996	4.8923		6.1597	3.2736	3.6232	1.0847	1.0847	6.7801	6.7801
C6	3.6379	2.6092	4.8923	1.2996	6.1597		3.6232	3.2736	6.7801	6.7801	1.0847	1.0847
H7	1.0854	2.1830	2.0647	2.6949	3.2736	3.6232		3.1217	3.9298	3.9298	4.1958	4.1958
H8	2.1830	1.0854	2.6949	2.0647	3.6232	3.2736	3.1217		4.1958	4.1958	3.9298	3.9298
H9	3.3080	4.2782	2.0830	5.5217	1.0847	6.7801	3.9298	4.1958		1.8494	7.2753	7.5067
H10	3.3080	4.2782	2.0830	5.5217	1.0847	6.7801	3.9298	4.1958	1.8494		7.5067	7.2753
H11	4.2782	3.3080	5.5217	2.0830	6.7801	1.0847	4.1958	3.9298	7.2753	7.5067		1.8494
H12	4.2782	3.3080	5.5217	2.0830	6.7801	1.0847	4.1958	3.9298	7.5067	7.2753	1.8494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.139	C1	C2	H8	117.057
C1	C3	C5	179.967	C2	C1	C3	124.139
C2	C1	H7	117.057	C2	C4	C6	179.967
C3	C1	H7	118.804	C3	C5	H9	121.515
C3	C5	H10	121.515	C4	C2	H8	118.804
C4	C6	H11	121.515	C4	C6	H12	121.515
H9	C5	H10	116.970	H11	C6	H12	116.970

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

using model chemistry: B3LYPultrafine/Def2TZVPP

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	-0.156
2	C	-0.156
3	C	0.019
4	C	0.019
5	C	-0.221
6	C	-0.221
7	H	0.117
8	H	0.117
9	H	0.120
10	H	0.120
11	H	0.120
12	H	0.120

	x	y	z
x	9.696	5.724	0.000
y	5.724	21.466	0.000
z	0.000	0.000	6.777

<r²>	243.022
(<r²>)^1/2	15.589

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

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

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