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	hartrees
Energy at 0K	-231.373022
Energy at 298.15K	-231.376942
HF Energy	-230.571092
Nuclear repulsion energy	175.595626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3179	3027	0.00
2	A_g	3164	3013	0.00
3	A_g	2060	1962	0.00
4	A_g	1541	1468	0.00
5	A_g	1440	1371	0.00
6	A_g	1197	1140	0.00
7	A_g	1061	1011	0.00
8	A_g	891	849	0.00
9	A_g	538	512	0.00
10	A_g	230	219	0.00
11	A_u	3239	3084	10.99
12	A_u	1047	997	0.32
13	A_u	921	877	32.95
14	A_u	487	463	4.24
15	A_u	340	324	9.26
16	A_u	75	71	0.23
17	B_g	3239	3084	0.00
18	B_g	1049	999	0.00
19	B_g	901	858	0.00
20	B_g	673	641	0.00
21	B_g	318	303	0.00
22	B_u	3185	3033	8.87
23	B_u	3164	3013	18.25
24	B_u	2069	1970	43.60
25	B_u	1503	1431	0.32
26	B_u	1306	1244	9.98
27	B_u	1120	1066	1.00
28	B_u	892	849	101.50
29	B_u	537	511	19.31
30	B_u	121	116	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.331	0.659	0.000
C2	0.331	-0.659	0.000
C3	0.331	1.801	0.000
C4	-0.331	-1.801	0.000
C5	0.996	2.935	0.000
C6	-0.996	-2.935	0.000
H7	-1.422	0.669	0.000
H8	1.422	-0.669	0.000
H9	1.283	3.428	0.928
H10	1.283	3.428	-0.928
H11	-1.283	-3.428	0.928
H12	-1.283	-3.428	-0.928

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4743	1.3207	2.4596	2.6351	3.6546	1.0910	2.1996	3.3371	3.3371	4.2970	4.2970
C2	1.4743		2.4596	1.3207	3.6546	2.6351	2.1996	1.0910	4.2970	4.2970	3.3371	3.3371
C3	1.3207	2.4596		3.6625	1.3144	4.9186	2.0870	2.7006	2.1008	2.1008	5.5504	5.5504
C4	2.4596	1.3207	3.6625		4.9186	1.3144	2.7006	2.0870	5.5504	5.5504	2.1008	2.1008
C5	2.6351	3.6546	1.3144	4.9186		6.1989	3.3136	3.6297	1.0893	1.0893	6.8220	6.8220
C6	3.6546	2.6351	4.9186	1.3144	6.1989		3.6297	3.3136	6.8220	6.8220	1.0893	1.0893
H7	1.0910	2.1996	2.0870	2.7006	3.3136	3.6297		3.1438	3.9735	3.9735	4.2032	4.2032
H8	2.1996	1.0910	2.7006	2.0870	3.6297	3.3136	3.1438		4.2032	4.2032	3.9735	3.9735
H9	3.3371	4.2970	2.1008	5.5504	1.0893	6.8220	3.9735	4.2032		1.8563	7.3199	7.5516
H10	3.3371	4.2970	2.1008	5.5504	1.0893	6.8220	3.9735	4.2032	1.8563		7.5516	7.3199
H11	4.2970	3.3371	5.5504	2.1008	6.8220	1.0893	4.2032	3.9735	7.3199	7.5516		1.8563
H12	4.2970	3.3371	5.5504	2.1008	6.8220	1.0893	4.2032	3.9735	7.5516	7.3199	1.8563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.187	C1	C2	H8	117.276
C1	C3	C5	179.743	C2	C1	C3	123.187
C2	C1	H7	117.276	C2	C4	C6	179.743
C3	C1	H7	119.537	C3	C5	H9	121.568
C3	C5	H10	121.568	C4	C2	H8	119.537
C4	C6	H11	121.568	C4	C6	H12	121.568
H9	C5	H10	116.864	H11	C6	H12	116.864

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

using model chemistry: QCISD/6-31G*

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

using model chemistry: QCISD/6-31G*

States and conformations

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