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	hartrees
Energy at 0K	-37.305562
Energy at 298.15K	-37.309457
HF Energy	-37.305562
Nuclear repulsion energy	87.998303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3162	3062	0.00
2	A_g	3124	3025	0.00
3	A_g	2011	1947	0.00
4	A_g	1496	1449	0.00
5	A_g	1404	1360	0.00
6	A_g	1189	1151	0.00
7	A_g	1034	1001	0.00
8	A_g	897	869	0.00
9	A_g	524	507	0.00
10	A_g	215	208	0.00
11	A_u	3207	3105	29.72
12	A_u	1008	976	0.13
13	A_u	970	940	74.06
14	A_u	501	485	5.74
15	A_u	339	329	15.85
16	A_u	85	83	0.87
17	B_g	3207	3105	0.00
18	B_g	1013	981	0.00
19	B_g	938	909	0.00
20	B_g	672	651	0.00
21	B_g	304	294	0.00
22	B_u	3169	3069	15.40
23	B_u	3124	3026	39.06
24	B_u	2031	1967	99.97
25	B_u	1461	1415	1.22
26	B_u	1283	1243	8.54
27	B_u	1097	1062	5.18
28	B_u	899	870	200.65
29	B_u	525	509	28.30
30	B_u	115	112	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.337	0.665	0.000
C2	0.337	-0.665	0.000
C3	0.337	1.833	0.000
C4	-0.337	-1.833	0.000
C5	1.025	2.992	0.000
C6	-1.025	-2.992	0.000
H7	-1.432	0.668	0.000
H8	1.432	-0.668	0.000
H9	1.313	3.484	0.937
H10	1.313	3.484	-0.937
H11	-1.313	-3.484	0.937
H12	-1.313	-3.484	-0.937

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4917	1.3486	2.4987	2.6955	3.7210	1.0949	2.2151	3.3981	3.3981	4.3646	4.3646
C2	1.4917		2.4987	1.3486	3.7210	2.6955	2.2151	1.0949	4.3646	4.3646	3.3981	3.3981
C3	1.3486	2.4987		3.7282	1.3469	5.0134	2.1186	2.7303	2.1344	2.1344	5.6461	5.6461
C4	2.4987	1.3486	3.7282		5.0134	1.3469	2.7303	2.1186	5.6461	5.6461	2.1344	2.1344
C5	2.6955	3.7210	1.3469	5.0134		6.3244	3.3816	3.6819	1.0969	1.0969	6.9484	6.9484
C6	3.7210	2.6955	5.0134	1.3469	6.3244		3.6819	3.3816	6.9484	6.9484	1.0969	1.0969
H7	1.0949	2.2151	2.1186	2.7303	3.3816	3.6819		3.1601	4.0430	4.0430	4.2582	4.2582
H8	2.2151	1.0949	2.7303	2.1186	3.6819	3.3816	3.1601		4.2582	4.2582	4.0430	4.0430
H9	3.3981	4.3646	2.1344	5.6461	1.0969	6.9484	4.0430	4.2582		1.8731	7.4472	7.6792
H10	3.3981	4.3646	2.1344	5.6461	1.0969	6.9484	4.0430	4.2582	1.8731		7.6792	7.4472
H11	4.3646	3.3981	5.6461	2.1344	6.9484	1.0969	4.2582	4.0430	7.4472	7.6792		1.8731
H12	4.3646	3.3981	5.6461	2.1344	6.9484	1.0969	4.2582	4.0430	7.6792	7.4472	1.8731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.137	C1	C2	H8	116.997
C1	C3	C5	179.299	C2	C1	C3	123.137
C2	C1	H7	116.997	C2	C4	C6	179.299
C3	C1	H7	119.865	C3	C5	H9	121.370
C3	C5	H10	121.370	C4	C2	H8	119.865
C4	C6	H11	121.370	C4	C6	H12	121.370
H9	C5	H10	117.259	H11	C6	H12	117.259

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

using model chemistry: B3LYP/CEP-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	-0.222
2	C	-0.222
3	C	-0.212
4	C	-0.212
5	C	-0.245
6	C	-0.245
7	H	0.297
8	H	0.297
9	H	0.191
10	H	0.191
11	H	0.191
12	H	0.191

	x	y	z
x	8.394	6.868	0.000
y	6.868	21.140	0.000
z	0.000	0.000	4.536

<r²>	197.493
(<r²>)^1/2	14.053

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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