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	hartrees
Energy at 0K	-230.503760
Energy at 298.15K
HF Energy	-230.320734
Nuclear repulsion energy	176.124039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3170	3170	0.00
2	A_g	3149	3149	0.00
3	A_g	2037	2037	0.00
4	A_g	1548	1548	0.00
5	A_g	1450	1450	0.00
6	A_g	1187	1187	0.00
7	A_g	1038	1038	0.00
8	A_g	934	934	0.00
9	A_g	546	546	0.00
10	A_g	227	227	0.00
11	A_u	3218	3218	8.00
12	A_u	1081	1081	0.94
13	A_u	953	953	46.52
14	A_u	499	499	5.44
15	A_u	331	331	12.76
16	A_u	82	82	0.45
17	B_g	3218	3218	0.00
18	B_g	1083	1083	0.00
19	B_g	928	928	0.00
20	B_g	697	697	0.00
21	B_g	303	303	0.00
22	B_u	3180	3180	7.69
23	B_u	3150	3150	12.62
24	B_u	2061	2061	64.94
25	B_u	1532	1532	0.53
26	B_u	1337	1337	6.15
27	B_u	1124	1124	3.05
28	B_u	935	935	130.71
29	B_u	546	546	23.98
30	B_u	122	122	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.329	0.660	0.000
C2	0.329	-0.660	0.000
C3	0.329	1.799	0.000
C4	-0.329	-1.799	0.000
C5	0.988	2.928	0.000
C6	-0.988	-2.928	0.000
H7	-1.416	0.665	0.000
H8	1.416	-0.665	0.000
H9	1.276	3.423	0.923
H10	1.276	3.423	-0.923
H11	-1.276	-3.423	0.923
H12	-1.276	-3.423	-0.923

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4759	1.3156	2.4597	2.6225	3.6485	1.0869	2.1918	3.3254	3.3254	4.2917	4.2917
C2	1.4759		2.4597	1.3156	3.6485	2.6225	2.1918	1.0869	4.2917	4.2917	3.3254	3.3254
C3	1.3156	2.4597		3.6584	1.3069	4.9075	2.0815	2.6936	2.0936	2.0936	5.5405	5.5405
C4	2.4597	1.3156	3.6584		4.9075	1.3069	2.6936	2.0815	5.5405	5.5405	2.0936	2.0936
C5	2.6225	3.6485	1.3069	4.9075		6.1806	3.3016	3.6188	1.0861	1.0861	6.8050	6.8050
C6	3.6485	2.6225	4.9075	1.3069	6.1806		3.6188	3.3016	6.8050	6.8050	1.0861	1.0861
H7	1.0869	2.1918	2.0815	2.6936	3.3016	3.6188		3.1293	3.9626	3.9626	4.1931	4.1931
H8	2.1918	1.0869	2.6936	2.0815	3.6188	3.3016	3.1293		4.1931	4.1931	3.9626	3.9626
H9	3.3254	4.2917	2.0936	5.5405	1.0861	6.8050	3.9626	4.1931		1.8464	7.3053	7.5350
H10	3.3254	4.2917	2.0936	5.5405	1.0861	6.8050	3.9626	4.1931	1.8464		7.5350	7.3053
H11	4.2917	3.3254	5.5405	2.0936	6.8050	1.0861	4.1931	3.9626	7.3053	7.5350		1.8464
H12	4.2917	3.3254	5.5405	2.0936	6.8050	1.0861	4.1931	3.9626	7.5350	7.3053	1.8464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.460	C1	C2	H8	116.758
C1	C3	C5	179.772	C2	C1	C3	123.460
C2	C1	H7	116.758	C2	C4	C6	179.772
C3	C1	H7	119.782	C3	C5	H9	121.787
C3	C5	H10	121.787	C4	C2	H8	119.782
C4	C6	H11	121.787	C4	C6	H12	121.787
H9	C5	H10	116.427	H11	C6	H12	116.427

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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/3-21G*

States and conformations

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