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	hartrees
Energy at 0K	-231.877825
Energy at 298.15K	-231.881818
HF Energy	-231.877825
Nuclear repulsion energy	176.845965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3163	3032	0.00
2	A_g	3133	3003	0.00
3	A_g	2056	1971	0.00
4	A_g	1517	1454	0.00
5	A_g	1404	1346	0.00
6	A_g	1184	1135	0.00
7	A_g	1049	1006	0.00
8	A_g	873	837	0.00
9	A_g	544	522	0.00
10	A_g	233	223	0.00
11	A_u	3208	3075	6.90
12	A_u	1016	974	0.02
13	A_u	929	890	39.78
14	A_u	491	471	3.46
15	A_u	357	342	13.86
16	A_u	85	81	0.63
17	B_g	3208	3075	0.00
18	B_g	1018	976	0.00
19	B_g	895	857	0.00
20	B_g	683	655	0.00
21	B_g	320	307	0.00
22	B_u	3172	3040	6.88
23	B_u	3133	3003	24.95
24	B_u	2079	1992	120.12
25	B_u	1464	1403	0.78
26	B_u	1276	1223	11.98
27	B_u	1120	1073	2.48
28	B_u	874	837	115.23
29	B_u	551	528	31.04
30	B_u	123	118	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.325	0.654	0.000
C2	0.325	-0.654	0.000
C3	0.325	1.793	0.000
C4	-0.325	-1.793	0.000
C5	0.972	2.921	0.000
C6	-0.972	-2.921	0.000
H7	-1.413	0.669	0.000
H8	1.413	-0.669	0.000
H9	1.254	3.414	0.927
H10	1.254	3.414	-0.927
H11	-1.254	-3.414	0.927
H12	-1.254	-3.414	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4604	1.3108	2.4468	2.6113	3.6328	1.0886	2.1844	3.3124	3.3124	4.2751	4.2751
C2	1.4604		2.4468	1.3108	3.6328	2.6113	2.1844	1.0886	4.2751	4.2751	3.3124	3.3124
C3	1.3108	2.4468		3.6437	1.3005	4.8884	2.0692	2.6920	2.0866	2.0866	5.5197	5.5197
C4	2.4468	1.3108	3.6437		4.8884	1.3005	2.6920	2.0692	5.5197	5.5197	2.0866	2.0866
C5	2.6113	3.6328	1.3005	4.8884		6.1562	3.2799	3.6169	1.0879	1.0879	6.7785	6.7785
C6	3.6328	2.6113	4.8884	1.3005	6.1562		3.6169	3.2799	6.7785	6.7785	1.0879	1.0879
H7	1.0886	2.1844	2.0692	2.6920	3.2799	3.6169		3.1273	3.9381	3.9381	4.1909	4.1909
H8	2.1844	1.0886	2.6920	2.0692	3.6169	3.2799	3.1273		4.1909	4.1909	3.9381	3.9381
H9	3.3124	4.2751	2.0866	5.5197	1.0879	6.7785	3.9381	4.1909		1.8549	7.2748	7.5076
H10	3.3124	4.2751	2.0866	5.5197	1.0879	6.7785	3.9381	4.1909	1.8549		7.5076	7.2748
H11	4.2751	3.3124	5.5197	2.0866	6.7785	1.0879	4.1909	3.9381	7.2748	7.5076		1.8549
H12	4.2751	3.3124	5.5197	2.0866	6.7785	1.0879	4.1909	3.9381	7.5076	7.2748	1.8549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.905	C1	C2	H8	117.208
C1	C3	C5	179.832	C2	C1	C3	123.905
C2	C1	H7	117.208	C2	C4	C6	179.832
C3	C1	H7	118.887	C3	C5	H9	121.512
C3	C5	H10	121.512	C4	C2	H8	118.887
C4	C6	H11	121.512	C4	C6	H12	121.512
H9	C5	H10	116.975	H11	C6	H12	116.975

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

using model chemistry: PBE1PBE/6-311G*

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	-0.319
2	C	-0.319
3	C	0.153
4	C	0.153
5	C	-0.555
6	C	-0.555
7	H	0.235
8	H	0.235
9	H	0.243
10	H	0.243
11	H	0.243
12	H	0.243

	x	y	z
x	8.447	6.007	0.000
y	6.007	20.202	0.000
z	0.000	0.000	5.414

<r²>	242.334
(<r²>)^1/2	15.567

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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