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	hartrees
Energy at 0K	-231.399403
Energy at 298.15K	-231.403357
HF Energy	-230.571601
Nuclear repulsion energy	175.844470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3183	3023	0.00
2	A_g	3167	3008	0.00
3	A_g	2070	1966	0.00
4	A_g	1546	1468	0.00
5	A_g	1443	1370	0.00
6	A_g	1200	1139	0.00
7	A_g	1065	1011	0.00
8	A_g	896	851	0.00
9	A_g	540	513	0.00
10	A_g	233	221	0.00
11	A_u	3243	3080	10.28
12	A_u	1050	998	0.26
13	A_u	924	878	33.09
14	A_u	489	464	4.04
15	A_u	345	328	9.43
16	A_u	76	72	0.24
17	B_g	3243	3080	0.00
18	B_g	1052	999	0.00
19	B_g	905	859	0.00
20	B_g	676	642	0.00
21	B_g	322	306	0.00
22	B_u	3189	3029	8.36
23	B_u	3168	3009	17.86
24	B_u	2079	1974	43.64
25	B_u	1506	1430	0.28
26	B_u	1310	1244	9.62
27	B_u	1124	1067	0.90
28	B_u	897	852	101.27
29	B_u	541	514	19.70
30	B_u	122	116	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.331	0.658	0.000
C2	0.331	-0.658	0.000
C3	0.331	1.798	0.000
C4	-0.331	-1.798	0.000
C5	0.993	2.931	0.000
C6	-0.993	-2.931	0.000
H7	-1.421	0.669	0.000
H8	1.421	-0.669	0.000
H9	1.281	3.423	0.928
H10	1.281	3.423	-0.928
H11	-1.281	-3.423	0.928
H12	-1.281	-3.423	-0.928

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4725	1.3186	2.4561	2.6306	3.6492	1.0905	2.1975	3.3324	3.3324	4.2915	4.2915
C2	1.4725		2.4561	1.3186	3.6492	2.6306	2.1975	1.0905	4.2915	4.2915	3.3324	3.3324
C3	1.3186	2.4561		3.6570	1.3120	4.9110	2.0847	2.6973	2.0983	2.0983	5.5427	5.5427
C4	2.4561	1.3186	3.6570		4.9110	1.3120	2.6973	2.0847	5.5427	5.5427	2.0983	2.0983
C5	2.6306	3.6492	1.3120	4.9110		6.1891	3.3087	3.6248	1.0888	1.0888	6.8121	6.8121
C6	3.6492	2.6306	4.9110	1.3120	6.1891		3.6248	3.3087	6.8121	6.8121	1.0888	1.0888
H7	1.0905	2.1975	2.0847	2.6973	3.3087	3.6248		3.1414	3.9684	3.9684	4.1981	4.1981
H8	2.1975	1.0905	2.6973	2.0847	3.6248	3.3087	3.1414		4.1981	4.1981	3.9684	3.9684
H9	3.3324	4.2915	2.0983	5.5427	1.0888	6.8121	3.9684	4.1981		1.8553	7.3098	7.5416
H10	3.3324	4.2915	2.0983	5.5427	1.0888	6.8121	3.9684	4.1981	1.8553		7.5416	7.3098
H11	4.2915	3.3324	5.5427	2.0983	6.8121	1.0888	4.1981	3.9684	7.3098	7.5416		1.8553
H12	4.2915	3.3324	5.5427	2.0983	6.8121	1.0888	4.1981	3.9684	7.5416	7.3098	1.8553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.188	C1	C2	H8	117.272
C1	C3	C5	179.784	C2	C1	C3	123.188
C2	C1	H7	117.272	C2	C4	C6	179.784
C3	C1	H7	119.540	C3	C5	H9	121.572
C3	C5	H10	121.572	C4	C2	H8	119.540
C4	C6	H11	121.572	C4	C6	H12	121.572
H9	C5	H10	116.855	H11	C6	H12	116.855

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/6-31G*

States and conformations

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