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	hartrees
Energy at 0K	-232.220238
Energy at 298.15K	-232.224214
HF Energy	-232.220238
Nuclear repulsion energy	176.601450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3134	3021	0.00
2	A_g	3108	2995	0.00
3	A_g	2013	1940	0.00
4	A_g	1502	1448	0.00
5	A_g	1403	1352	0.00
6	A_g	1171	1129	0.00
7	A_g	1035	997	0.00
8	A_g	882	850	0.00
9	A_g	537	518	0.00
10	A_g	231	222	0.00
11	A_u	3177	3062	5.50
12	A_u	1013	976	1.12
13	A_u	928	894	36.18
14	A_u	487	470	2.76
15	A_u	350	338	14.68
16	A_u	85	81	0.63
17	B_g	3177	3062	0.00
18	B_g	1015	978	0.00
19	B_g	892	860	0.00
20	B_g	677	653	0.00
21	B_g	314	302	0.00
22	B_u	3144	3030	5.68
23	B_u	3108	2995	24.50
24	B_u	2040	1966	117.02
25	B_u	1467	1414	0.34
26	B_u	1270	1224	15.71
27	B_u	1110	1070	3.29
28	B_u	882	850	109.62
29	B_u	543	523	33.08
30	B_u	122	117	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.325	0.656	0.000
C2	0.325	-0.656	0.000
C3	0.325	1.796	0.000
C4	-0.325	-1.796	0.000
C5	0.973	2.926	0.000
C6	-0.973	-2.926	0.000
H7	-1.413	0.670	0.000
H8	1.413	-0.670	0.000
H9	1.253	3.420	0.927
H10	1.253	3.420	-0.927
H11	-1.253	-3.420	0.927
H12	-1.253	-3.420	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4641	1.3129	2.4521	2.6152	3.6402	1.0874	2.1855	3.3156	3.3156	4.2819	4.2819
C2	1.4641		2.4521	1.3129	3.6402	2.6152	2.1855	1.0874	4.2819	4.2819	3.3156	3.3156
C3	1.3129	2.4521		3.6510	1.3023	4.8977	2.0711	2.6949	2.0875	2.0875	5.5284	5.5284
C4	2.4521	1.3129	3.6510		4.8977	1.3023	2.6949	2.0711	5.5284	5.5284	2.0875	2.0875
C5	2.6152	3.6402	1.3023	4.8977		6.1675	3.2835	3.6228	1.0870	1.0870	6.7892	6.7892
C6	3.6402	2.6152	4.8977	1.3023	6.1675		3.6228	3.2835	6.7892	6.7892	1.0870	1.0870
H7	1.0874	2.1855	2.0711	2.6949	3.2835	3.6228		3.1264	3.9411	3.9411	4.1965	4.1965
H8	2.1855	1.0874	2.6949	2.0711	3.6228	3.2835	3.1264		4.1965	4.1965	3.9411	3.9411
H9	3.3156	4.2819	2.0875	5.5284	1.0870	6.7892	3.9411	4.1965		1.8534	7.2855	7.5175
H10	3.3156	4.2819	2.0875	5.5284	1.0870	6.7892	3.9411	4.1965	1.8534		7.5175	7.2855
H11	4.2819	3.3156	5.5284	2.0875	6.7892	1.0870	4.1965	3.9411	7.2855	7.5175		1.8534
H12	4.2819	3.3156	5.5284	2.0875	6.7892	1.0870	4.1965	3.9411	7.5175	7.2855	1.8534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.926	C1	C2	H8	117.101
C1	C3	C5	179.894	C2	C1	C3	123.926
C2	C1	H7	117.101	C2	C4	C6	179.894
C3	C1	H7	118.973	C3	C5	H9	121.515
C3	C5	H10	121.515	C4	C2	H8	118.973
C4	C6	H11	121.515	C4	C6	H12	121.515
H9	C5	H10	116.969	H11	C6	H12	116.969

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

using model chemistry: TPSSh/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	-0.210
2	C	-0.210
3	C	0.107
4	C	0.107
5	C	-0.307
6	C	-0.307
7	H	0.140
8	H	0.140
9	H	0.135
10	H	0.135
11	H	0.135
12	H	0.135

	x	y	z
x	9.298	5.938	0.000
y	5.938	21.207	0.000
z	0.000	0.000	6.296

<r²>	243.280
(<r²>)^1/2	15.597

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

using model chemistry: TPSSh/TZVP

States and conformations

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