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	hartrees
Energy at 0K	-231.802324
Energy at 298.15K	-231.806449
HF Energy	-231.802324
Nuclear repulsion energy	176.089532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3188	3049	0.00
2	A_g	3164	3027	0.00
3	A_g	2079	1989	0.00
4	A_g	1540	1473	0.00
5	A_g	1442	1379	0.00
6	A_g	1217	1164	0.00
7	A_g	1061	1015	0.00
8	A_g	941	900	0.00
9	A_g	550	526	0.00
10	A_g	241	230	0.00
11	A_u	3242	3101	11.68
12	A_u	1054	1008	0.82
13	A_u	958	917	46.81
14	A_u	506	484	3.15
15	A_u	364	348	13.05
16	A_u	88	84	0.49
17	B_g	3242	3101	0.00
18	B_g	1056	1010	0.00
19	B_g	936	896	0.00
20	B_g	699	669	0.00
21	B_g	328	314	0.00
22	B_u	3198	3059	11.18
23	B_u	3165	3027	19.88
24	B_u	2102	2011	104.42
25	B_u	1502	1437	0.99
26	B_u	1319	1261	6.66
27	B_u	1138	1088	3.91
28	B_u	942	901	145.39
29	B_u	557	533	26.82
30	B_u	126	121	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	-0.325	0.656	0.000
C2	0.325	-0.656	0.000
C3	0.325	1.803	0.000
C4	-0.325	-1.803	0.000
C5	0.971	2.939	0.000
C6	-0.971	-2.939	0.000
H7	-1.413	0.662	0.000
H8	1.413	-0.662	0.000
H9	1.255	3.439	0.923
H10	1.255	3.439	-0.923
H11	-1.255	-3.439	0.923
H12	-1.255	-3.439	-0.923

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4636	1.3180	2.4585	2.6253	3.6524	1.0886	2.1812	3.3306	3.3306	4.2993	4.2993
C2	1.4636		2.4585	1.3180	3.6524	2.6253	2.1812	1.0886	4.2993	4.2993	3.3306	3.3306
C3	1.3180	2.4585		3.6634	1.3073	4.9155	2.0788	2.6945	2.0964	2.0964	5.5517	5.5517
C4	2.4585	1.3180	3.6634		4.9155	1.3073	2.6945	2.0788	5.5517	5.5517	2.0964	2.0964
C5	2.6253	3.6524	1.3073	4.9155		6.1905	3.2969	3.6281	1.0877	1.0877	6.8179	6.8179
C6	3.6524	2.6253	4.9155	1.3073	6.1905		3.6281	3.2969	6.8179	6.8179	1.0877	1.0877
H7	1.0886	2.1812	2.0788	2.6945	3.2969	3.6281		3.1214	3.9599	3.9599	4.2068	4.2068
H8	2.1812	1.0886	2.6945	2.0788	3.6281	3.2969	3.1214		4.2068	4.2068	3.9599	3.9599
H9	3.3306	4.2993	2.0964	5.5517	1.0877	6.8179	3.9599	4.2068		1.8469	7.3213	7.5507
H10	3.3306	4.2993	2.0964	5.5517	1.0877	6.8179	3.9599	4.2068	1.8469		7.5507	7.3213
H11	4.2993	3.3306	5.5517	2.0964	6.8179	1.0877	4.2068	3.9599	7.3213	7.5507		1.8469
H12	4.2993	3.3306	5.5517	2.0964	6.8179	1.0877	4.2068	3.9599	7.5507	7.3213	1.8469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.133	C1	C2	H8	116.677
C1	C3	C5	179.884	C2	C1	C3	124.133
C2	C1	H7	116.677	C2	C4	C6	179.884
C3	C1	H7	119.190	C3	C5	H9	121.896
C3	C5	H10	121.896	C4	C2	H8	119.190
C4	C6	H11	121.896	C4	C6	H12	121.896
H9	C5	H10	116.207	H11	C6	H12	116.207

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

using model chemistry: HSEh1PBE/6-31G

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	-0.234
2	C	-0.234
3	C	0.139
4	C	0.139
5	C	-0.472
6	C	-0.472
7	H	0.196
8	H	0.196
9	H	0.185
10	H	0.185
11	H	0.185
12	H	0.185

	x	y	z
x	7.473	6.358	0.000
y	6.358	19.523	0.000
z	0.000	0.000	4.619

<r²>	244.500
(<r²>)^1/2	15.637

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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