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	hartrees
Energy at 0K	-231.978576
Energy at 298.15K
HF Energy	-231.676854
Nuclear repulsion energy	176.806715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3165	3165	0.00
2	A_g	3143	3143	0.00
3	A_g	2023	2023	0.00
4	A_g	1512	1512	0.00
5	A_g	1413	1413	0.00
6	A_g	1177	1177	0.00
7	A_g	1043	1043	0.00
8	A_g	883	883	0.00
9	A_g	541	541	0.00
10	A_g	232	232	0.00
11	A_u	3219	3219	3.28
12	A_u	1024	1024	0.82
13	A_u	920	920	36.90
14	A_u	487	487	3.70
15	A_u	341	341	15.40
16	A_u	79	79	0.48
17	B_g	3219	3219	0.00
18	B_g	1026	1026	0.00
19	B_g	898	898	0.00
20	B_g	680	680	0.00
21	B_g	311	311	0.00
22	B_u	3175	3175	4.57
23	B_u	3144	3144	16.05
24	B_u	2044	2044	104.07
25	B_u	1477	1477	0.33
26	B_u	1283	1283	13.60
27	B_u	1111	1111	2.80
28	B_u	883	883	111.51
29	B_u	547	547	31.91
30	B_u	123	123	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	-0.327	0.655	0.000
C2	0.327	-0.655	0.000
C3	0.327	1.792	0.000
C4	-0.327	-1.792	0.000
C5	0.981	2.919	0.000
C6	-0.981	-2.919	0.000
H7	-1.411	0.670	0.000
H8	1.411	-0.670	0.000
H9	1.263	3.408	0.925
H10	1.263	3.408	-0.925
H11	-1.263	-3.408	0.925
H12	-1.263	-3.408	-0.925

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4644	1.3113	2.4478	2.6140	3.6335	1.0849	2.1853	3.3102	3.3102	4.2709	4.2709
C2	1.4644		2.4478	1.3113	3.6335	2.6140	2.1853	1.0849	4.2709	4.2709	3.3102	3.3102
C3	1.3113	2.4478		3.6439	1.3027	4.8893	2.0691	2.6903	2.0836	2.0836	5.5157	5.5157
C4	2.4478	1.3113	3.6439		4.8893	1.3027	2.6903	2.0691	5.5157	5.5157	2.0836	2.0836
C5	2.6140	3.6335	1.3027	4.8893		6.1584	3.2838	3.6139	1.0836	1.0836	6.7760	6.7760
C6	3.6335	2.6140	4.8893	1.3027	6.1584		3.6139	3.2838	6.7760	6.7760	1.0836	1.0836
H7	1.0849	2.1853	2.0691	2.6903	3.2838	3.6139		3.1242	3.9377	3.9377	4.1834	4.1834
H8	2.1853	1.0849	2.6903	2.0691	3.6139	3.2838	3.1242		4.1834	4.1834	3.9377	3.9377
H9	3.3102	4.2709	2.0836	5.5157	1.0836	6.7760	3.9377	4.1834		1.8501	7.2683	7.5001
H10	3.3102	4.2709	2.0836	5.5157	1.0836	6.7760	3.9377	4.1834	1.8501		7.5001	7.2683
H11	4.2709	3.3102	5.5157	2.0836	6.7760	1.0836	4.1834	3.9377	7.2683	7.5001		1.8501
H12	4.2709	3.3102	5.5157	2.0836	6.7760	1.0836	4.1834	3.9377	7.5001	7.2683	1.8501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.640	C1	C2	H8	117.237
C1	C3	C5	179.701	C2	C1	C3	123.640
C2	C1	H7	117.237	C2	C4	C6	179.701
C3	C1	H7	119.123	C3	C5	H9	121.385
C3	C5	H10	121.385	C4	C2	H8	119.123
C4	C6	H11	121.385	C4	C6	H12	121.385
H9	C5	H10	117.229	H11	C6	H12	117.229

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

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/TZVP

States and conformations

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