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	hartrees
Energy at 0K	-231.929031
Energy at 298.15K	-231.933066
HF Energy	-231.929031
Nuclear repulsion energy	177.228250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3152	3152	0.00
2	A_g	3127	3127	0.00
3	A_g	2040	2040	0.00
4	A_g	1505	1505	0.00
5	A_g	1392	1392	0.00
6	A_g	1176	1176	0.00
7	A_g	1046	1046	0.00
8	A_g	890	890	0.00
9	A_g	545	545	0.00
10	A_g	235	235	0.00
11	A_u	3201	3201	1.44
12	A_u	1005	1005	1.43
13	A_u	930	930	36.97
14	A_u	495	495	2.75
15	A_u	361	361	13.65
16	A_u	85	85	0.67
17	B_g	3201	3201	0.00
18	B_g	1007	1007	0.00
19	B_g	901	901	0.00
20	B_g	686	686	0.00
21	B_g	323	323	0.00
22	B_u	3162	3162	3.14
23	B_u	3128	3128	13.33
24	B_u	2064	2064	152.68
25	B_u	1452	1452	1.67
26	B_u	1264	1264	15.57
27	B_u	1115	1115	2.69
28	B_u	890	890	103.73
29	B_u	553	553	35.55
30	B_u	123	123	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	0.653	0.000
C2	0.324	-0.653	0.000
C3	0.324	1.789	0.000
C4	-0.324	-1.789	0.000
C5	0.970	2.914	0.000
C6	-0.970	-2.914	0.000
H7	-1.410	0.669	0.000
H8	1.410	-0.669	0.000
H9	1.250	3.406	0.926
H10	1.250	3.406	-0.926
H11	-1.250	-3.406	0.926
H12	-1.250	-3.406	-0.926

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4578	1.3079	2.4415	2.6056	3.6252	1.0863	2.1811	3.3039	3.3039	4.2648	4.2648
C2	1.4578		2.4415	1.3079	3.6252	2.6056	2.1811	1.0863	4.2648	4.2648	3.3039	3.3039
C3	1.3079	2.4415		3.6356	1.2977	4.8779	2.0644	2.6874	2.0810	2.0810	5.5064	5.5064
C4	2.4415	1.3079	3.6356		4.8779	1.2977	2.6874	2.0644	5.5064	5.5064	2.0810	2.0810
C5	2.6056	3.6252	1.2977	4.8779		6.1431	3.2719	3.6109	1.0854	1.0854	6.7626	6.7626
C6	3.6252	2.6056	4.8779	1.2977	6.1431		3.6109	3.2719	6.7626	6.7626	1.0854	1.0854
H7	1.0863	2.1811	2.0644	2.6874	3.2719	3.6109		3.1224	3.9273	3.9273	4.1824	4.1824
H8	2.1811	1.0863	2.6874	2.0644	3.6109	3.2719	3.1224		4.1824	4.1824	3.9273	3.9273
H9	3.3039	4.2648	2.0810	5.5064	1.0854	6.7626	3.9273	4.1824		1.8525	7.2561	7.4889
H10	3.3039	4.2648	2.0810	5.5064	1.0854	6.7626	3.9273	4.1824	1.8525		7.4889	7.2561
H11	4.2648	3.3039	5.5064	2.0810	6.7626	1.0854	4.1824	3.9273	7.2561	7.4889		1.8525
H12	4.2648	3.3039	5.5064	2.0810	6.7626	1.0854	4.1824	3.9273	7.4889	7.2561	1.8525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.865	C1	C2	H8	117.288
C1	C3	C5	179.897	C2	C1	C3	123.865
C2	C1	H7	117.288	C2	C4	C6	179.897
C3	C1	H7	118.848	C3	C5	H9	121.418
C3	C5	H10	121.418	C4	C2	H8	118.848
C4	C6	H11	121.418	C4	C6	H12	121.418
H9	C5	H10	117.164	H11	C6	H12	117.164

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	C	-0.523
2	C	-0.523
3	C	0.548
4	C	0.548
5	C	-0.457
6	C	-0.457
7	H	0.125
8	H	0.125
9	H	0.154
10	H	0.154
11	H	0.154
12	H	0.154

	x	y	z
x	10.203	5.452	0.000
y	5.452	21.636	0.000
z	0.000	0.000	7.363

<r²>	241.611
(<r²>)^1/2	15.544

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

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