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	hartrees
Energy at 0K	-231.830761
Energy at 298.15K	-231.834585
HF Energy	-231.830761
Nuclear repulsion energy	175.689326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3074	3042	0.00
2	A_g	3053	3021	0.00
3	A_g	1986	1965	0.00
4	A_g	1456	1441	0.00
5	A_g	1350	1336	0.00
6	A_g	1148	1136	0.00
7	A_g	1007	996	0.00
8	A_g	831	822	0.00
9	A_g	527	521	0.00
10	A_g	225	223	0.00
11	A_u	3122	3090	4.64
12	A_u	970	960	0.39
13	A_u	900	891	27.99
14	A_u	473	468	2.45
15	A_u	348	344	7.24
16	A_u	87	86	0.46
17	B_g	3122	3090	0.00
18	B_g	972	962	0.00
19	B_g	859	850	0.00
20	B_g	658	651	0.00
21	B_g	312	308	0.00
22	B_u	3083	3051	6.32
23	B_u	3053	3022	22.40
24	B_u	2016	1995	88.79
25	B_u	1408	1394	0.44
26	B_u	1225	1212	11.36
27	B_u	1085	1074	2.28
28	B_u	832	823	89.11
29	B_u	530	525	21.79
30	B_u	118	117	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	0.656	0.000
C2	0.324	-0.656	0.000
C3	0.324	1.807	0.000
C4	-0.324	-1.807	0.000
C5	0.969	2.945	0.000
C6	-0.969	-2.945	0.000
H7	-1.421	0.666	0.000
H8	1.421	-0.666	0.000
H9	1.251	3.448	0.932
H10	1.251	3.448	-0.932
H11	-1.251	-3.448	0.932
H12	-1.251	-3.448	-0.932

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4638	1.3209	2.4629	2.6290	3.6585	1.0966	2.1894	3.3385	3.3385	4.3095	4.3095
C2	1.4638		2.4629	1.3209	3.6585	2.6290	2.1894	1.0966	4.3095	4.3095	3.3385	3.3385
C3	1.3209	2.4629		3.6714	1.3081	4.9248	2.0850	2.7050	2.1026	2.1026	5.5646	5.5646
C4	2.4629	1.3209	3.6714		4.9248	1.3081	2.7050	2.0850	5.5646	5.5646	2.1026	2.1026
C5	2.6290	3.6585	1.3081	4.9248		6.2008	3.3023	3.6393	1.0959	1.0959	6.8316	6.8316
C6	3.6585	2.6290	4.9248	1.3081	6.2008		3.6393	3.3023	6.8316	6.8316	1.0959	1.0959
H7	1.0966	2.1894	2.0850	2.7050	3.3023	3.6393		3.1383	3.9685	3.9685	4.2217	4.2217
H8	2.1894	1.0966	2.7050	2.0850	3.6393	3.3023	3.1383		4.2217	4.2217	3.9685	3.9685
H9	3.3385	4.3095	2.1026	5.5646	1.0959	6.8316	3.9685	4.2217		1.8635	7.3362	7.5692
H10	3.3385	4.3095	2.1026	5.5646	1.0959	6.8316	3.9685	4.2217	1.8635		7.5692	7.3362
H11	4.3095	3.3385	5.5646	2.1026	6.8316	1.0959	4.2217	3.9685	7.3362	7.5692		1.8635
H12	4.3095	3.3385	5.5646	2.1026	6.8316	1.0959	4.2217	3.9685	7.5692	7.3362	1.8635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.286	C1	C2	H8	116.815
C1	C3	C5	179.898	C2	C1	C3	124.286
C2	C1	H7	116.815	C2	C4	C6	179.898
C3	C1	H7	118.899	C3	C5	H9	121.763
C3	C5	H10	121.763	C4	C2	H8	118.899
C4	C6	H11	121.763	C4	C6	H12	121.763
H9	C5	H10	116.474	H11	C6	H12	116.474

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.322
2	C	-0.322
3	C	0.409
4	C	0.409
5	C	-0.508
6	C	-0.508
7	H	0.129
8	H	0.129
9	H	0.146
10	H	0.146
11	H	0.146
12	H	0.146

	x	y	z
x	8.286	5.968	0.000
y	5.968	20.806	0.000
z	0.000	0.000	5.627

<r²>	245.310
(<r²>)^1/2	15.662

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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