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	hartrees
Energy at 0K	-229.008151
Energy at 298.15K	-229.011869
HF Energy	-229.008151
Nuclear repulsion energy	175.313671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3459	3054	0.00
2	A_g	3402	3004	0.00
3	A_g	2205	1948	0.00
4	A_g	1636	1444	0.00
5	A_g	1515	1338	0.00
6	A_g	1249	1103	0.00
7	A_g	1106	977	0.00
8	A_g	956	845	0.00
9	A_g	562	497	0.00
10	A_g	238	210	0.00
11	A_u	3535	3122	5.17
12	A_u	1097	969	0.79
13	A_u	1004	887	22.12
14	A_u	506	447	3.54
15	A_u	360	318	2.87
16	A_u	83	73	0.18
17	B_g	3535	3122	0.00
18	B_g	1100	971	0.00
19	B_g	964	851	0.00
20	B_g	721	637	0.00
21	B_g	329	291	0.00
22	B_u	3464	3059	35.78
23	B_u	3402	3004	63.87
24	B_u	2243	1981	5.16
25	B_u	1601	1414	4.22
26	B_u	1369	1209	7.46
27	B_u	1192	1053	1.28
28	B_u	957	845	64.70
29	B_u	565	499	8.80
30	B_u	126	111	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.330	0.667	0.000
C2	0.330	-0.667	0.000
C3	0.330	1.810	0.000
C4	-0.330	-1.810	0.000
C5	0.986	2.940	0.000
C6	-0.986	-2.940	0.000
H7	-1.429	0.670	0.000
H8	1.429	-0.670	0.000
H9	1.277	3.444	0.930
H10	1.277	3.444	-0.930
H11	-1.277	-3.444	0.930
H12	-1.277	-3.444	-0.930

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4886	1.3193	2.4767	2.6261	3.6661	1.0994	2.2097	3.3407	3.3407	4.3204	4.3204
C2	1.4886		2.4767	1.3193	3.6661	2.6261	2.2097	1.0994	4.3204	4.3204	3.3407	3.3407
C3	1.3193	2.4767		3.6788	1.3068	4.9283	2.0962	2.7122	2.1059	2.1059	5.5723	5.5723
C4	2.4767	1.3193	3.6788		4.9283	1.3068	2.7122	2.0962	5.5723	5.5723	2.1059	2.1059
C5	2.6261	3.6661	1.3068	4.9283		6.2015	3.3145	3.6368	1.0976	1.0976	6.8369	6.8369
C6	3.6661	2.6261	4.9283	1.3068	6.2015		3.6368	3.3145	6.8369	6.8369	1.0976	1.0976
H7	1.0994	2.2097	2.0962	2.7122	3.3145	3.6368		3.1570	3.9859	3.9859	4.2207	4.2207
H8	2.2097	1.0994	2.7122	2.0962	3.6368	3.3145	3.1570		4.2207	4.2207	3.9859	3.9859
H9	3.3407	4.3204	2.1059	5.5723	1.0976	6.8369	3.9859	4.2207		1.8606	7.3468	7.5787
H10	3.3407	4.3204	2.1059	5.5723	1.0976	6.8369	3.9859	4.2207	1.8606		7.5787	7.3468
H11	4.3204	3.3407	5.5723	2.1059	6.8369	1.0976	4.2207	3.9859	7.3468	7.5787		1.8606
H12	4.3204	3.3407	5.5723	2.1059	6.8369	1.0976	4.2207	3.9859	7.5787	7.3468	1.8606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.668	C1	C2	H8	116.459
C1	C3	C5	179.887	C2	C1	C3	123.668
C2	C1	H7	116.459	C2	C4	C6	179.887
C3	C1	H7	119.873	C3	C5	H9	122.049
C3	C5	H10	122.049	C4	C2	H8	119.873
C4	C6	H11	122.049	C4	C6	H12	122.049
H9	C5	H10	115.903	H11	C6	H12	115.903

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.107
2	C	-0.107
3	C	0.006
4	C	0.006
5	C	-0.195
6	C	-0.195
7	H	0.101
8	H	0.101
9	H	0.098
10	H	0.098
11	H	0.098
12	H	0.098

	x	y	z
x	4.587	4.958	0.000
y	4.958	13.723	0.000
z	0.000	0.000	2.246

<r²>	244.637
(<r²>)^1/2	15.641

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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