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	hartrees
Energy at 0K	-231.074084
Energy at 298.15K	-231.077882
HF Energy	-230.486386
Nuclear repulsion energy	173.770813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3117	3004	0.00
2	A_g	3112	2999	0.00
3	A_g	2005	1932	0.00
4	A_g	1536	1480	0.00
5	A_g	1443	1391	0.00
6	A_g	1186	1143	0.00
7	A_g	1035	998	0.00
8	A_g	934	900	0.00
9	A_g	524	505	0.00
10	A_g	215	207	0.00
11	A_u	3185	3069	23.93
12	A_u	1073	1034	0.03
13	A_u	919	885	36.04
14	A_u	485	468	4.55
15	A_u	295	284	10.94
16	A_u	71	68	0.17
17	B_g	3185	3069	0.00
18	B_g	1075	1036	0.00
19	B_g	912	879	0.00
20	B_g	671	647	0.00
21	B_g	277	267	0.00
22	B_u	3123	3010	16.09
23	B_u	3112	2999	24.79
24	B_u	2015	1942	26.92
25	B_u	1518	1462	0.17
26	B_u	1324	1276	5.43
27	B_u	1093	1054	1.28
28	B_u	935	901	108.46
29	B_u	514	495	18.68
30	B_u	115	111	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.333	0.666	0.000
C2	0.333	-0.666	0.000
C3	0.333	1.824	0.000
C4	-0.333	-1.824	0.000
C5	1.002	2.973	0.000
C6	-1.002	-2.973	0.000
H7	-1.429	0.672	0.000
H8	1.429	-0.672	0.000
H9	1.292	3.473	0.928
H10	1.292	3.473	-0.928
H11	-1.292	-3.473	0.928
H12	-1.292	-3.473	-0.928

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4882	1.3357	2.4891	2.6653	3.6993	1.0964	2.2118	3.3742	3.3742	4.3488	4.3488
C2	1.4882		2.4891	1.3357	3.6993	2.6653	2.2118	1.0964	4.3488	4.3488	3.3742	3.3742
C3	1.3357	2.4891		3.7074	1.3297	4.9785	2.1052	2.7254	2.1221	2.1221	5.6177	5.6177
C4	2.4891	1.3357	3.7074		4.9785	1.3297	2.7254	2.1052	5.6177	5.6177	2.1221	2.1221
C5	2.6653	3.6993	1.3297	4.9785		6.2740	3.3473	3.6693	1.0939	1.0939	6.9047	6.9047
C6	3.6993	2.6653	4.9785	1.3297	6.2740		3.6693	3.3473	6.9047	6.9047	1.0939	1.0939
H7	1.0964	2.2118	2.1052	2.7254	3.3473	3.6693		3.1582	4.0145	4.0145	4.2498	4.2498
H8	2.2118	1.0964	2.7254	2.1052	3.6693	3.3473	3.1582		4.2498	4.2498	4.0145	4.0145
H9	3.3742	4.3488	2.1221	5.6177	1.0939	6.9047	4.0145	4.2498		1.8565	7.4117	7.6407
H10	3.3742	4.3488	2.1221	5.6177	1.0939	6.9047	4.0145	4.2498	1.8565		7.6407	7.4117
H11	4.3488	3.3742	5.6177	2.1221	6.9047	1.0939	4.2498	4.0145	7.4117	7.6407		1.8565
H12	4.3488	3.3742	5.6177	2.1221	6.9047	1.0939	4.2498	4.0145	7.6407	7.4117	1.8565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.548	C1	C2	H8	116.881
C1	C3	C5	179.688	C2	C1	C3	123.548
C2	C1	H7	116.881	C2	C4	C6	179.688
C3	C1	H7	119.571	C3	C5	H9	121.939
C3	C5	H10	121.939	C4	C2	H8	119.571
C4	C6	H11	121.939	C4	C6	H12	121.939
H9	C5	H10	116.123	H11	C6	H12	116.123

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)