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	hartrees
Energy at 0K	-229.244436
Energy at 298.15K	-229.248074
HF Energy	-229.244436
Nuclear repulsion energy	174.583396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3407	3040	0.00
2	A_g	3353	2992	0.00
3	A_g	2160	1928	0.00
4	A_g	1618	1444	0.00
5	A_g	1500	1338	0.00
6	A_g	1228	1096	0.00
7	A_g	1084	967	0.00
8	A_g	941	840	0.00
9	A_g	551	492	0.00
10	A_g	235	209	0.00
11	A_u	3482	3107	2.74
12	A_u	1092	974	0.40
13	A_u	989	883	20.66
14	A_u	499	445	3.50
15	A_u	352	314	2.42
16	A_u	81	72	0.15
17	B_g	3482	3107	0.00
18	B_g	1094	977	0.00
19	B_g	949	847	0.00
20	B_g	707	631	0.00
21	B_g	323	288	0.00
22	B_u	3413	3045	29.96
23	B_u	3353	2992	48.61
24	B_u	2198	1962	4.68
25	B_u	1591	1420	5.07
26	B_u	1358	1212	9.50
27	B_u	1173	1047	1.01
28	B_u	941	840	61.30
29	B_u	556	496	8.31
30	B_u	125	112	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.332	0.672	0.000
C2	0.332	-0.672	0.000
C3	0.332	1.818	0.000
C4	-0.332	-1.818	0.000
C5	0.991	2.952	0.000
C6	-0.991	-2.952	0.000
H7	-1.434	0.675	0.000
H8	1.434	-0.675	0.000
H9	1.283	3.458	0.932
H10	1.283	3.458	-0.932
H11	-1.283	-3.458	0.932
H12	-1.283	-3.458	-0.932

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4986	1.3242	2.4900	2.6361	3.6837	1.1022	2.2204	3.3527	3.3527	4.3397	4.3397
C2	1.4986		2.4900	1.3242	3.6837	2.6361	2.2204	1.1022	4.3397	4.3397	3.3527	3.3527
C3	1.3242	2.4900		3.6962	1.3119	4.9503	2.1033	2.7256	2.1130	2.1130	5.5961	5.5961
C4	2.4900	1.3242	3.6962		4.9503	1.3119	2.7256	2.1033	5.5961	5.5961	2.1130	2.1130
C5	2.6361	3.6837	1.3119	4.9503		6.2282	3.3266	3.6539	1.1004	1.1004	6.8655	6.8655
C6	3.6837	2.6361	4.9503	1.3119	6.2282		3.6539	3.3266	6.8655	6.8655	1.1004	1.1004
H7	1.1022	2.2204	2.1033	2.7256	3.3266	3.6539		3.1692	4.0000	4.0000	4.2394	4.2394
H8	2.2204	1.1022	2.7256	2.1033	3.6539	3.3266	3.1692		4.2394	4.2394	4.0000	4.0000
H9	3.3527	4.3397	2.1130	5.5961	1.1004	6.8655	4.0000	4.2394		1.8649	7.3771	7.6092
H10	3.3527	4.3397	2.1130	5.5961	1.1004	6.8655	4.0000	4.2394	1.8649		7.6092	7.3771
H11	4.3397	3.3527	5.5961	2.1130	6.8655	1.1004	4.2394	4.0000	7.3771	7.6092		1.8649
H12	4.3397	3.3527	5.5961	2.1130	6.8655	1.1004	4.2394	4.0000	7.6092	7.3771	1.8649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.682	C1	C2	H8	116.411
C1	C3	C5	179.878	C2	C1	C3	123.682
C2	C1	H7	116.411	C2	C4	C6	179.878
C3	C1	H7	119.908	C3	C5	H9	122.073
C3	C5	H10	122.073	C4	C2	H8	119.908
C4	C6	H11	122.073	C4	C6	H12	122.073
H9	C5	H10	115.854	H11	C6	H12	115.854

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

using model chemistry: B3LYP/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	-0.100
2	C	-0.100
3	C	0.005
4	C	0.005
5	C	-0.184
6	C	-0.184
7	H	0.095
8	H	0.095
9	H	0.092
10	H	0.092
11	H	0.092
12	H	0.092

	x	y	z
x	4.684	5.064	0.000
y	5.064	14.044	0.000
z	0.000	0.000	2.290

<r²>	246.712
(<r²>)^1/2	15.707

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

using model chemistry: B3LYP/STO-3G

States and conformations

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