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	hartrees
Energy at 0K	-231.891040
Energy at 298.15K
HF Energy	-231.617308
Nuclear repulsion energy	176.029951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3189	3189	0.00
2	A_g	3166	3166	0.00
3	A_g	2027	2027	0.00
4	A_g	1520	1520	0.00
5	A_g	1418	1418	0.00
6	A_g	1182	1182	0.00
7	A_g	1048	1048	0.00
8	A_g	887	887	0.00
9	A_g	537	537	0.00
10	A_g	235	235	0.00
11	A_u	3246	3246	3.62
12	A_u	1028	1028	0.96
13	A_u	924	924	38.95
14	A_u	490	490	3.79
15	A_u	342	342	16.74
16	A_u	80	80	0.60
17	B_g	3246	3246	0.00
18	B_g	1029	1029	0.00
19	B_g	893	893	0.00
20	B_g	674	674	0.00
21	B_g	312	312	0.00
22	B_u	3197	3197	4.64
23	B_u	3167	3167	17.26
24	B_u	2046	2046	99.41
25	B_u	1484	1484	0.16
26	B_u	1284	1284	15.69
27	B_u	1111	1111	3.28
28	B_u	888	888	119.72
29	B_u	544	544	33.80
30	B_u	123	123	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.328	0.656	0.000
C2	0.328	-0.656	0.000
C3	0.328	1.800	0.000
C4	-0.328	-1.800	0.000
C5	0.982	2.936	0.000
C6	-0.982	-2.936	0.000
H7	-1.415	0.670	0.000
H8	1.415	-0.670	0.000
H9	1.262	3.426	0.926
H10	1.262	3.426	-0.926
H11	-1.262	-3.426	0.926
H12	-1.262	-3.426	-0.926

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4679	1.3187	2.4564	2.6290	3.6512	1.0864	2.1904	3.3257	3.3257	4.2893	4.2893
C2	1.4679		2.4564	1.3187	3.6512	2.6290	2.1904	1.0864	4.2893	4.2893	3.3257	3.3257
C3	1.3187	2.4564		3.6595	1.3103	4.9137	2.0771	2.6986	2.0917	2.0917	5.5409	5.5409
C4	2.4564	1.3187	3.6595		4.9137	1.3103	2.6986	2.0771	5.5409	5.5409	2.0917	2.0917
C5	2.6290	3.6512	1.3103	4.9137		6.1912	3.2977	3.6320	1.0851	1.0851	6.8095	6.8095
C6	3.6512	2.6290	4.9137	1.3103	6.1912		3.6320	3.2977	6.8095	6.8095	1.0851	1.0851
H7	1.0864	2.1904	2.0771	2.6986	3.2977	3.6320		3.1307	3.9522	3.9522	4.2026	4.2026
H8	2.1904	1.0864	2.6986	2.0771	3.6320	3.2977	3.1307		4.2026	4.2026	3.9522	3.9522
H9	3.3257	4.2893	2.0917	5.5409	1.0851	6.8095	3.9522	4.2026		1.8528	7.3026	7.5340
H10	3.3257	4.2893	2.0917	5.5409	1.0851	6.8095	3.9522	4.2026	1.8528		7.5340	7.3026
H11	4.2893	3.3257	5.5409	2.0917	6.8095	1.0851	4.2026	3.9522	7.3026	7.5340		1.8528
H12	4.2893	3.3257	5.5409	2.0917	6.8095	1.0851	4.2026	3.9522	7.5340	7.3026	1.8528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.566	C1	C2	H8	117.301
C1	C3	C5	179.957	C2	C1	C3	123.566
C2	C1	H7	117.301	C2	C4	C6	179.957
C3	C1	H7	119.133	C3	C5	H9	121.380
C3	C5	H10	121.380	C4	C2	H8	119.133
C4	C6	H11	121.380	C4	C6	H12	121.380
H9	C5	H10	117.240	H11	C6	H12	117.240

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

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

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/6-31+G**

States and conformations

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