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	hartrees
Energy at 0K	-231.782188
Energy at 298.15K	-231.786309
HF Energy	-231.782188
Nuclear repulsion energy	176.063075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3189	3049	0.00
2	A_g	3166	3026	0.00
3	A_g	2082	1991	0.00
4	A_g	1540	1472	0.00
5	A_g	1442	1378	0.00
6	A_g	1217	1164	0.00
7	A_g	1061	1014	0.00
8	A_g	942	900	0.00
9	A_g	550	526	0.00
10	A_g	241	230	0.00
11	A_u	3244	3101	10.44
12	A_u	1054	1007	0.85
13	A_u	958	915	47.50
14	A_u	505	483	3.22
15	A_u	363	347	13.41
16	A_u	87	83	0.49
17	B_g	3244	3101	0.00
18	B_g	1056	1010	0.00
19	B_g	936	895	0.00
20	B_g	699	668	0.00
21	B_g	328	313	0.00
22	B_u	3199	3058	10.60
23	B_u	3166	3027	17.40
24	B_u	2104	2011	106.22
25	B_u	1502	1436	1.13
26	B_u	1318	1260	6.59
27	B_u	1138	1088	3.80
28	B_u	942	901	147.27
29	B_u	557	533	27.00
30	B_u	126	121	0.89

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	0.972	2.939	0.000
C6	-0.972	-2.939	0.000
H7	-1.414	0.663	0.000
H8	1.414	-0.663	0.000
H9	1.255	3.439	0.924
H10	1.255	3.439	-0.924
H11	-1.255	-3.439	0.924
H12	-1.255	-3.439	-0.924

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4642	1.3181	2.4588	2.6257	3.6529	1.0886	2.1822	3.3306	3.3306	4.2994	4.2994
C2	1.4642		2.4588	1.3181	3.6529	2.6257	2.1822	1.0886	4.2994	4.2994	3.3306	3.3306
C3	1.3181	2.4588		3.6636	1.3077	4.9161	2.0788	2.6953	2.0963	2.0963	5.5518	5.5518
C4	2.4588	1.3181	3.6636		4.9161	1.3077	2.6953	2.0788	5.5518	5.5518	2.0963	2.0963
C5	2.6257	3.6529	1.3077	4.9161		6.1914	3.2972	3.6291	1.0877	1.0877	6.8183	6.8183
C6	3.6529	2.6257	4.9161	1.3077	6.1914		3.6291	3.2972	6.8183	6.8183	1.0877	1.0877
H7	1.0886	2.1822	2.0788	2.6953	3.2972	3.6291		3.1226	3.9597	3.9597	4.2074	4.2074
H8	2.1822	1.0886	2.6953	2.0788	3.6291	3.2972	3.1226		4.2074	4.2074	3.9597	3.9597
H9	3.3306	4.2994	2.0963	5.5518	1.0877	6.8183	3.9597	4.2074		1.8477	7.3210	7.5506
H10	3.3306	4.2994	2.0963	5.5518	1.0877	6.8183	3.9597	4.2074	1.8477		7.5506	7.3210
H11	4.2994	3.3306	5.5518	2.0963	6.8183	1.0877	4.2074	3.9597	7.3210	7.5506		1.8477
H12	4.2994	3.3306	5.5518	2.0963	6.8183	1.0877	4.2074	3.9597	7.5506	7.3210	1.8477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.107	C1	C2	H8	116.716
C1	C3	C5	179.893	C2	C1	C3	124.107
C2	C1	H7	116.716	C2	C4	C6	179.893
C3	C1	H7	119.177	C3	C5	H9	121.858
C3	C5	H10	121.858	C4	C2	H8	119.177
C4	C6	H11	121.858	C4	C6	H12	121.858
H9	C5	H10	116.284	H11	C6	H12	116.284

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

using model chemistry: PBE1PBE/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	-0.238
2	C	-0.238
3	C	0.137
4	C	0.137
5	C	-0.475
6	C	-0.475
7	H	0.200
8	H	0.200
9	H	0.188
10	H	0.188
11	H	0.188
12	H	0.188

	x	y	z
x	7.465	6.345	0.000
y	6.345	19.448	0.000
z	0.000	0.000	4.615

<r²>	244.538
(<r²>)^1/2	15.638

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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