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	hartrees
Energy at 0K	-228.987322
Energy at 298.15K	-228.991045
HF Energy	-228.987322
Nuclear repulsion energy	175.364374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3463	3054	0.00
2	A_g	3406	3004	0.00
3	A_g	2211	1951	0.00
4	A_g	1637	1444	0.00
5	A_g	1516	1337	0.00
6	A_g	1250	1103	0.00
7	A_g	1107	977	0.00
8	A_g	959	846	0.00
9	A_g	563	497	0.00
10	A_g	238	210	0.00
11	A_u	3539	3122	5.64
12	A_u	1098	969	0.85
13	A_u	1005	887	22.26
14	A_u	507	447	3.59
15	A_u	360	318	2.92
16	A_u	82	72	0.18
17	B_g	3539	3122	0.00
18	B_g	1100	971	0.00
19	B_g	966	852	0.00
20	B_g	722	637	0.00
21	B_g	330	291	0.00
22	B_u	3468	3059	36.86
23	B_u	3406	3004	66.26
24	B_u	2247	1982	5.26
25	B_u	1602	1413	4.04
26	B_u	1370	1208	7.31
27	B_u	1194	1053	1.31
28	B_u	959	846	65.10
29	B_u	566	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	1.809	0.000
C4	-0.330	-1.809	0.000
C5	0.986	2.939	0.000
C6	-0.986	-2.939	0.000
H7	-1.429	0.670	0.000
H8	1.429	-0.670	0.000
H9	1.277	3.443	0.930
H10	1.277	3.443	-0.930
H11	-1.277	-3.443	0.930
H12	-1.277	-3.443	-0.930

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4884	1.3188	2.4758	2.6254	3.6649	1.0991	2.2096	3.3395	3.3395	4.3188	4.3188
C2	1.4884		2.4758	1.3188	3.6649	2.6254	2.2096	1.0991	4.3188	4.3188	3.3395	3.3395
C3	1.3188	2.4758		3.6773	1.3065	4.9265	2.0955	2.7116	2.1052	2.1052	5.5701	5.5701
C4	2.4758	1.3188	3.6773		4.9265	1.3065	2.7116	2.0955	5.5701	5.5701	2.1052	2.1052
C5	2.6254	3.6649	1.3065	4.9265		6.1994	3.3136	3.6359	1.0973	1.0973	6.8344	6.8344
C6	3.6649	2.6254	4.9265	1.3065	6.1994		3.6359	3.3136	6.8344	6.8344	1.0973	1.0973
H7	1.0991	2.2096	2.0955	2.7116	3.3136	3.6359		3.1568	3.9845	3.9845	4.2193	4.2193
H8	2.2096	1.0991	2.7116	2.0955	3.6359	3.3136	3.1568		4.2193	4.2193	3.9845	3.9845
H9	3.3395	4.3188	2.1052	5.5701	1.0973	6.8344	3.9845	4.2193		1.8605	7.3437	7.5758
H10	3.3395	4.3188	2.1052	5.5701	1.0973	6.8344	3.9845	4.2193	1.8605		7.5758	7.3437
H11	4.3188	3.3395	5.5701	2.1052	6.8344	1.0973	4.2193	3.9845	7.3437	7.5758		1.8605
H12	4.3188	3.3395	5.5701	2.1052	6.8344	1.0973	4.2193	3.9845	7.5758	7.3437	1.8605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.644	C1	C2	H8	116.483
C1	C3	C5	179.890	C2	C1	C3	123.644
C2	C1	H7	116.483	C2	C4	C6	179.890
C3	C1	H7	119.873	C3	C5	H9	122.028
C3	C5	H10	122.028	C4	C2	H8	119.873
C4	C6	H11	122.028	C4	C6	H12	122.028
H9	C5	H10	115.943	H11	C6	H12	115.943

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

using model chemistry: PBE1PBE/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	-0.108
2	C	-0.108
3	C	0.006
4	C	0.006
5	C	-0.197
6	C	-0.197
7	H	0.102
8	H	0.102
9	H	0.098
10	H	0.098
11	H	0.098
12	H	0.098

	x	y	z
x	4.575	4.938	0.000
y	4.938	13.637	0.000
z	0.000	0.000	2.241

<r²>	244.474
(<r²>)^1/2	15.636

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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