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	hartrees
Energy at 0K	-231.493246
Energy at 298.15K	-231.497164
HF Energy	-230.626948
Nuclear repulsion energy	175.616173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3174	3029	0.00
2	A_g	3149	3004	0.00
3	A_g	2038	1944	0.00
4	A_g	1519	1449	0.00
5	A_g	1416	1351	0.00
6	A_g	1178	1124	0.00
7	A_g	1043	995	0.00
8	A_g	878	838	0.00
9	A_g	535	511	0.00
10	A_g	228	218	0.00
11	A_u	3230	3082	7.25
12	A_u	1026	979	1.86
13	A_u	915	873	33.36
14	A_u	482	460	4.09
15	A_u	336	321	12.19
16	A_u	73	70	0.31
17	B_g	3230	3082	0.00
18	B_g	1028	981	0.00
19	B_g	891	850	0.00
20	B_g	669	638	0.00
21	B_g	312	298	0.00
22	B_u	3181	3035	6.78
23	B_u	3149	3004	15.42
24	B_u	2046	1953	56.06
25	B_u	1481	1413	0.17
26	B_u	1278	1220	13.55
27	B_u	1099	1048	0.71
28	B_u	879	839	93.42
29	B_u	535	510	24.90
30	B_u	121	115	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.332	0.660	0.000
C2	0.332	-0.660	0.000
C3	0.332	1.802	0.000
C4	-0.332	-1.802	0.000
C5	0.998	2.935	0.000
C6	-0.998	-2.935	0.000
H7	-1.421	0.675	0.000
H8	1.421	-0.675	0.000
H9	1.282	3.421	0.931
H10	1.282	3.421	-0.931
H11	-1.282	-3.421	0.931
H12	-1.282	-3.421	-0.931

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4777	1.3201	2.4618	2.6345	3.6561	1.0890	2.2033	3.3300	3.3300	4.2920	4.2920
C2	1.4777		2.4618	1.3201	3.6561	2.6345	2.2033	1.0890	4.2920	4.2920	3.3300	3.3300
C3	1.3201	2.4618		3.6637	1.3144	4.9193	2.0829	2.7059	2.0953	2.0953	5.5444	5.5444
C4	2.4618	1.3201	3.6637		4.9193	1.3144	2.7059	2.0829	5.5444	5.5444	2.0953	2.0953
C5	2.6345	3.6561	1.3144	4.9193		6.1994	3.3095	3.6349	1.0878	1.0878	6.8155	6.8155
C6	3.6561	2.6345	4.9193	1.3144	6.1994		3.6349	3.3095	6.8155	6.8155	1.0878	1.0878
H7	1.0890	2.2033	2.0829	2.7059	3.3095	3.6349		3.1460	3.9629	3.9629	4.2028	4.2028
H8	2.2033	1.0890	2.7059	2.0829	3.6349	3.3095	3.1460		4.2028	4.2028	3.9629	3.9629
H9	3.3300	4.2920	2.0953	5.5444	1.0878	6.8155	3.9629	4.2028		1.8618	7.3056	7.5391
H10	3.3300	4.2920	2.0953	5.5444	1.0878	6.8155	3.9629	4.2028	1.8618		7.5391	7.3056
H11	4.2920	3.3300	5.5444	2.0953	6.8155	1.0878	4.2028	3.9629	7.3056	7.5391		1.8618
H12	4.2920	3.3300	5.5444	2.0953	6.8155	1.0878	4.2028	3.9629	7.5391	7.3056	1.8618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.161	C1	C2	H8	117.478
C1	C3	C5	179.716	C2	C1	C3	123.161
C2	C1	H7	117.478	C2	C4	C6	179.716
C3	C1	H7	119.361	C3	C5	H9	121.152
C3	C5	H10	121.152	C4	C2	H8	119.361
C4	C6	H11	121.152	C4	C6	H12	121.152
H9	C5	H10	117.696	H11	C6	H12	117.696

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

using model chemistry: QCISD/6-311G**

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/6-311G**

States and conformations

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