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	hartrees
Energy at 0K	-231.949340
Energy at 298.15K	-231.953307
HF Energy	-231.676822
Nuclear repulsion energy	176.768186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3166	3022	0.00
2	A_g	3144	3001	0.00
3	A_g	2022	1930	0.00
4	A_g	1512	1443	0.00
5	A_g	1413	1348	0.00
6	A_g	1176	1123	0.00
7	A_g	1042	995	0.00
8	A_g	882	842	0.00
9	A_g	540	516	0.00
10	A_g	232	221	0.00
11	A_u	3220	3073	3.34
12	A_u	1023	977	0.86
13	A_u	920	878	36.94
14	A_u	487	465	3.76
15	A_u	341	325	15.32
16	A_u	79	75	0.48
17	B_g	3220	3073	0.00
18	B_g	1025	979	0.00
19	B_g	898	857	0.00
20	B_g	680	649	0.00
21	B_g	310	296	0.00
22	B_u	3176	3031	4.59
23	B_u	3144	3001	16.20
24	B_u	2043	1950	103.53
25	B_u	1477	1410	0.31
26	B_u	1282	1224	13.71
27	B_u	1111	1060	2.78
28	B_u	882	842	111.49
29	B_u	547	522	31.84
30	B_u	123	117	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	-0.327	0.655	0.000
C2	0.327	-0.655	0.000
C3	0.327	1.793	0.000
C4	-0.327	-1.793	0.000
C5	0.982	2.919	0.000
C6	-0.982	-2.919	0.000
H7	-1.412	0.670	0.000
H8	1.412	-0.670	0.000
H9	1.264	3.408	0.925
H10	1.264	3.408	-0.925
H11	-1.264	-3.408	0.925
H12	-1.264	-3.408	-0.925

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4647	1.3116	2.4482	2.6147	3.6341	1.0851	2.1858	3.3110	3.3110	4.2716	4.2716
C2	1.4647		2.4482	1.3116	3.6341	2.6147	2.1858	1.0851	4.2716	4.2716	3.3110	3.3110
C3	1.3116	2.4482		3.6446	1.3030	4.8902	2.0696	2.6908	2.0841	2.0841	5.5168	5.5168
C4	2.4482	1.3116	3.6446		4.8902	1.3030	2.6908	2.0696	5.5168	5.5168	2.0841	2.0841
C5	2.6147	3.6341	1.3030	4.8902		6.1597	3.2847	3.6144	1.0838	1.0838	6.7774	6.7774
C6	3.6341	2.6147	4.8902	1.3030	6.1597		3.6144	3.2847	6.7774	6.7774	1.0838	1.0838
H7	1.0851	2.1858	2.0696	2.6908	3.2847	3.6144		3.1249	3.9386	3.9386	4.1840	4.1840
H8	2.1858	1.0851	2.6908	2.0696	3.6144	3.2847	3.1249		4.1840	4.1840	3.9386	3.9386
H9	3.3110	4.2716	2.0841	5.5168	1.0838	6.7774	3.9386	4.1840		1.8505	7.2697	7.5015
H10	3.3110	4.2716	2.0841	5.5168	1.0838	6.7774	3.9386	4.1840	1.8505		7.5015	7.2697
H11	4.2716	3.3110	5.5168	2.0841	6.7774	1.0838	4.1840	3.9386	7.2697	7.5015		1.8505
H12	4.2716	3.3110	5.5168	2.0841	6.7774	1.0838	4.1840	3.9386	7.5015	7.2697	1.8505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.630	C1	C2	H8	117.241
C1	C3	C5	179.695	C2	C1	C3	123.630
C2	C1	H7	117.241	C2	C4	C6	179.695
C3	C1	H7	119.129	C3	C5	H9	121.382
C3	C5	H10	121.382	C4	C2	H8	119.129
C4	C6	H11	121.382	C4	C6	H12	121.382
H9	C5	H10	117.236	H11	C6	H12	117.236

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

using model chemistry: B2PLYP/TZVP

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	-0.180
2	C	-0.180
3	C	0.049
4	C	0.049
5	C	-0.282
6	C	-0.282
7	H	0.145
8	H	0.145
9	H	0.134
10	H	0.134
11	H	0.134
12	H	0.134

	x	y	z
x	9.287	5.779	0.000
y	5.779	20.353	0.000
z	0.000	0.000	6.277

<r²>	242.969
(<r²>)^1/2	15.587

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

using model chemistry: B2PLYP/TZVP

States and conformations

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