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	hartrees
Energy at 0K	-231.877445
Energy at 298.15K
HF Energy	-231.606309
Nuclear repulsion energy	176.267683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3192	3192	0.00
2	A_g	3170	3170	0.00
3	A_g	2046	2046	0.00
4	A_g	1531	1531	0.00
5	A_g	1426	1426	0.00
6	A_g	1186	1186	0.00
7	A_g	1055	1055	0.00
8	A_g	885	885	0.00
9	A_g	541	541	0.00
10	A_g	236	236	0.00
11	A_u	3249	3249	7.74
12	A_u	1032	1032	0.22
13	A_u	934	934	30.67
14	A_u	492	492	3.22
15	A_u	357	357	8.02
16	A_u	84	84	0.31
17	B_g	3249	3249	0.00
18	B_g	1034	1034	0.00
19	B_g	899	899	0.00
20	B_g	680	680	0.00
21	B_g	326	326	0.00
22	B_u	3200	3200	7.99
23	B_u	3170	3170	20.01
24	B_u	2066	2066	69.25
25	B_u	1493	1493	1.05
26	B_u	1289	1289	13.41
27	B_u	1119	1119	1.75
28	B_u	886	886	97.66
29	B_u	550	550	20.98
30	B_u	123	123	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.328	0.656	0.000
C2	0.328	-0.656	0.000
C3	0.328	1.798	0.000
C4	-0.328	-1.798	0.000
C5	0.981	2.930	0.000
C6	-0.981	-2.930	0.000
H7	-1.414	0.668	0.000
H8	1.414	-0.668	0.000
H9	1.264	3.422	0.925
H10	1.264	3.422	-0.925
H11	-1.264	-3.422	0.925
H12	-1.264	-3.422	-0.925

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4667	1.3167	2.4540	2.6241	3.6455	1.0860	2.1877	3.3224	3.3224	4.2850	4.2850
C2	1.4667		2.4540	1.3167	3.6455	2.6241	2.1877	1.0860	4.2850	4.2850	3.3224	3.3224
C3	1.3167	2.4540		3.6552	1.3074	4.9062	2.0759	2.6946	2.0901	2.0901	5.5350	5.5350
C4	2.4540	1.3167	3.6552		4.9062	1.3074	2.6946	2.0759	5.5350	5.5350	2.0901	2.0901
C5	2.6241	3.6455	1.3074	4.9062		6.1806	3.2944	3.6245	1.0848	1.0848	6.8005	6.8005
C6	3.6455	2.6241	4.9062	1.3074	6.1806		3.6245	3.2944	6.8005	6.8005	1.0848	1.0848
H7	1.0860	2.1877	2.0759	2.6946	3.2944	3.6245		3.1273	3.9506	3.9506	4.1960	4.1960
H8	2.1877	1.0860	2.6946	2.0759	3.6245	3.2944	3.1273		4.1960	4.1960	3.9506	3.9506
H9	3.3224	4.2850	2.0901	5.5350	1.0848	6.8005	3.9506	4.1960		1.8498	7.2956	7.5265
H10	3.3224	4.2850	2.0901	5.5350	1.0848	6.8005	3.9506	4.1960	1.8498		7.5265	7.2956
H11	4.2850	3.3224	5.5350	2.0901	6.8005	1.0848	4.1960	3.9506	7.2956	7.5265		1.8498
H12	4.2850	3.3224	5.5350	2.0901	6.8005	1.0848	4.1960	3.9506	7.5265	7.2956	1.8498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.597	C1	C2	H8	117.188
C1	C3	C5	179.875	C2	C1	C3	123.597
C2	C1	H7	117.188	C2	C4	C6	179.875
C3	C1	H7	119.216	C3	C5	H9	121.508
C3	C5	H10	121.508	C4	C2	H8	119.216
C4	C6	H11	121.508	C4	C6	H12	121.508
H9	C5	H10	116.984	H11	C6	H12	116.984

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-31G**

States and conformations

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