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	hartrees
Energy at 0K	-231.940658
Energy at 298.15K	-231.944625
HF Energy	-231.644894
Nuclear repulsion energy	176.405572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3163	3163	0.00
2	A_g	3138	3138	0.00
3	A_g	2024	2024	0.00
4	A_g	1516	1516	0.00
5	A_g	1417	1417	0.00
6	A_g	1178	1178	0.00
7	A_g	1044	1044	0.00
8	A_g	875	875	0.00
9	A_g	539	539	0.00
10	A_g	232	232	0.00
11	A_u	3213	3213	9.06
12	A_u	1031	1031	0.14
13	A_u	927	927	37.82
14	A_u	491	491	4.02
15	A_u	348	348	12.80
16	A_u	82	82	0.53
17	B_g	3213	3213	0.00
18	B_g	1032	1032	0.00
19	B_g	897	897	0.00
20	B_g	680	680	0.00
21	B_g	315	315	0.00
22	B_u	3171	3171	7.63
23	B_u	3138	3138	25.76
24	B_u	2044	2044	84.18
25	B_u	1480	1480	0.33
26	B_u	1286	1286	11.16
27	B_u	1108	1108	2.48
28	B_u	876	876	110.39
29	B_u	547	547	28.69
30	B_u	123	123	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.327	0.656	0.000
C2	0.327	-0.656	0.000
C3	0.327	1.797	0.000
C4	-0.327	-1.797	0.000
C5	0.982	2.926	0.000
C6	-0.982	-2.926	0.000
H7	-1.414	0.669	0.000
H8	1.414	-0.669	0.000
H9	1.266	3.418	0.925
H10	1.266	3.418	-0.925
H11	-1.266	-3.418	0.925
H12	-1.266	-3.418	-0.925

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4669	1.3146	2.4530	2.6202	3.6419	1.0871	2.1883	3.3198	3.3198	4.2824	4.2824
C2	1.4669		2.4530	1.3146	3.6419	2.6202	2.1883	1.0871	4.2824	4.2824	3.3198	3.3198
C3	1.3146	2.4530		3.6522	1.3057	4.9008	2.0747	2.6944	2.0897	2.0897	5.5305	5.5305
C4	2.4530	1.3146	3.6522		4.9008	1.3057	2.6944	2.0747	5.5305	5.5305	2.0897	2.0897
C5	2.6202	3.6419	1.3057	4.9008		6.1730	3.2921	3.6207	1.0858	1.0858	6.7940	6.7940
C6	3.6419	2.6202	4.9008	1.3057	6.1730		3.6207	3.2921	6.7940	6.7940	1.0858	1.0858
H7	1.0871	2.1883	2.0747	2.6944	3.2921	3.6207		3.1288	3.9494	3.9494	4.1930	4.1930
H8	2.1883	1.0871	2.6944	2.0747	3.6207	3.2921	3.1288		4.1930	4.1930	3.9494	3.9494
H9	3.3198	4.2824	2.0897	5.5305	1.0858	6.7940	3.9494	4.1930		1.8510	7.2899	7.5212
H10	3.3198	4.2824	2.0897	5.5305	1.0858	6.7940	3.9494	4.1930	1.8510		7.5212	7.2899
H11	4.2824	3.3198	5.5305	2.0897	6.7940	1.0858	4.1930	3.9494	7.2899	7.5212		1.8510
H12	4.2824	3.3198	5.5305	2.0897	6.7940	1.0858	4.1930	3.9494	7.5212	7.2899	1.8510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.658	C1	C2	H8	117.144
C1	C3	C5	179.739	C2	C1	C3	123.658
C2	C1	H7	117.144	C2	C4	C6	179.739
C3	C1	H7	119.198	C3	C5	H9	121.535
C3	C5	H10	121.535	C4	C2	H8	119.198
C4	C6	H11	121.535	C4	C6	H12	121.535
H9	C5	H10	116.929	H11	C6	H12	116.929

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-311G*

States and conformations

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