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	hartrees
Energy at 0K	-232.032249
Energy at 298.15K	-232.036063
HF Energy	-232.032249
Nuclear repulsion energy	174.447557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3047	3052	0.00
2	A_g	3020	3025	0.00
3	A_g	1961	1964	0.00
4	A_g	1444	1446	0.00
5	A_g	1341	1343	0.00
6	A_g	1134	1136	0.00
7	A_g	1005	1006	0.00
8	A_g	826	827	0.00
9	A_g	520	521	0.00
10	A_g	228	229	0.00
11	A_u	3094	3099	9.40
12	A_u	972	974	0.24
13	A_u	895	896	27.54
14	A_u	471	472	2.11
15	A_u	344	345	5.92
16	A_u	87	87	0.44
17	B_g	3094	3099	0.00
18	B_g	974	976	0.00
19	B_g	851	852	0.00
20	B_g	646	647	0.00
21	B_g	306	307	0.00
22	B_u	3056	3061	9.28
23	B_u	3020	3025	31.88
24	B_u	1992	1995	86.47
25	B_u	1398	1400	0.32
26	B_u	1220	1221	13.59
27	B_u	1076	1078	2.85
28	B_u	826	828	84.44
29	B_u	528	529	21.36
30	B_u	122	122	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.326	0.661	0.000
C2	0.326	-0.661	0.000
C3	0.326	1.820	0.000
C4	-0.326	-1.820	0.000
C5	0.973	2.968	0.000
C6	-0.973	-2.968	0.000
H7	-1.430	0.672	0.000
H8	1.430	-0.672	0.000
H9	1.255	3.473	0.940
H10	1.255	3.473	-0.940
H11	-1.255	-3.473	0.940
H12	-1.255	-3.473	-0.940

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4751	1.3299	2.4816	2.6474	3.6868	1.1034	2.2049	3.3598	3.3598	4.3403	4.3403
C2	1.4751		2.4816	1.3299	3.6868	2.6474	2.2049	1.1034	4.3403	4.3403	3.3598	3.3598
C3	1.3299	2.4816		3.6984	1.3175	4.9615	2.0981	2.7256	2.1159	2.1159	5.6036	5.6036
C4	2.4816	1.3299	3.6984		4.9615	1.3175	2.7256	2.0981	5.6036	5.6036	2.1159	2.1159
C5	2.6474	3.6868	1.3175	4.9615		6.2471	3.3232	3.6689	1.1033	1.1033	6.8800	6.8800
C6	3.6868	2.6474	4.9615	1.3175	6.2471		3.6689	3.3232	6.8800	6.8800	1.1033	1.1033
H7	1.1034	2.2049	2.0981	2.7256	3.3232	3.6689		3.1596	3.9919	3.9919	4.2537	4.2537
H8	2.2049	1.1034	2.7256	2.0981	3.6689	3.3232	3.1596		4.2537	4.2537	3.9919	3.9919
H9	3.3598	4.3403	2.1159	5.6036	1.1033	6.8800	3.9919	4.2537		1.8792	7.3855	7.6208
H10	3.3598	4.3403	2.1159	5.6036	1.1033	6.8800	3.9919	4.2537	1.8792		7.6208	7.3855
H11	4.3403	3.3598	5.6036	2.1159	6.8800	1.1033	4.2537	3.9919	7.3855	7.6208		1.8792
H12	4.3403	3.3598	5.6036	2.1159	6.8800	1.1033	4.2537	3.9919	7.6208	7.3855	1.8792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.348	C1	C2	H8	116.814
C1	C3	C5	179.987	C2	C1	C3	124.348
C2	C1	H7	116.814	C2	C4	C6	179.987
C3	C1	H7	118.838	C3	C5	H9	121.611
C3	C5	H10	121.611	C4	C2	H8	118.838
C4	C6	H11	121.611	C4	C6	H12	121.611
H9	C5	H10	116.777	H11	C6	H12	116.777

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

using model chemistry: BLYP/cc-pVDZ

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	-0.096
2	C	-0.096
3	C	0.093
4	C	0.093
5	C	-0.058
6	C	-0.058
7	H	-0.011
8	H	-0.011
9	H	0.036
10	H	0.036
11	H	0.036
12	H	0.036

	x	y	z
x	8.455	6.338	0.000
y	6.338	21.491	0.000
z	0.000	0.000	5.437

<r²>	249.136
(<r²>)^1/2	15.784

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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