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	hartrees
Energy at 0K	-230.493464
Energy at 298.15K	-230.497940
HF Energy	-230.493464
Nuclear repulsion energy	177.256783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3338	3014	0.00
2	A_g	3312	2991	0.00
3	A_g	2219	2004	0.00
4	A_g	1658	1497	0.00
5	A_g	1553	1403	0.00
6	A_g	1284	1159	0.00
7	A_g	1129	1019	0.00
8	A_g	1069	965	0.00
9	A_g	586	529	0.00
10	A_g	261	236	0.00
11	A_u	3391	3062	15.31
12	A_u	1157	1045	0.02
13	A_u	1044	943	51.76
14	A_u	553	499	2.69
15	A_u	388	350	18.68
16	A_u	82	74	0.24
17	B_g	3391	3062	0.00
18	B_g	1160	1047	0.00
19	B_g	1043	942	0.00
20	B_g	758	684	0.00
21	B_g	360	325	0.00
22	B_u	3346	3021	14.06
23	B_u	3312	2991	20.32
24	B_u	2224	2008	165.59
25	B_u	1620	1463	0.26
26	B_u	1422	1284	20.39
27	B_u	1203	1087	2.40
28	B_u	1070	966	150.77
29	B_u	604	545	34.23
30	B_u	137	124	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.325	0.660	0.000
C2	0.325	-0.660	0.000
C3	0.325	1.792	0.000
C4	-0.325	-1.792	0.000
C5	0.974	2.917	0.000
C6	-0.974	-2.917	0.000
H7	-1.400	0.675	0.000
H8	1.400	-0.675	0.000
H9	1.254	3.405	0.915
H10	1.254	3.405	-0.915
H11	-1.254	-3.405	0.915
H12	-1.254	-3.405	-0.915

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4712	1.3051	2.4523	2.6039	3.6356	1.0753	2.1808	3.2961	3.2961	4.2692	4.2692
C2	1.4712		2.4523	1.3051	3.6356	2.6039	2.1808	1.0753	4.2692	4.2692	3.2961	3.2961
C3	1.3051	2.4523		3.6427	1.2988	4.8850	2.0548	2.6912	2.0743	2.0743	5.5082	5.5082
C4	2.4523	1.3051	3.6427		4.8850	1.2988	2.6912	2.0548	5.5082	5.5082	2.0743	2.0743
C5	2.6039	3.6356	1.2988	4.8850		6.1507	3.2652	3.6172	1.0745	1.0745	6.7653	6.7653
C6	3.6356	2.6039	4.8850	1.2988	6.1507		3.6172	3.2652	6.7653	6.7653	1.0745	1.0745
H7	1.0753	2.1808	2.0548	2.6912	3.2652	3.6172		3.1081	3.9159	3.9159	4.1837	4.1837
H8	2.1808	1.0753	2.6912	2.0548	3.6172	3.2652	3.1081		4.1837	4.1837	3.9159	3.9159
H9	3.2961	4.2692	2.0743	5.5082	1.0745	6.7653	3.9159	4.1837		1.8310	7.2569	7.4843
H10	3.2961	4.2692	2.0743	5.5082	1.0745	6.7653	3.9159	4.1837	1.8310		7.4843	7.2569
H11	4.2692	3.2961	5.5082	2.0743	6.7653	1.0745	4.1837	3.9159	7.2569	7.4843		1.8310
H12	4.2692	3.2961	5.5082	2.0743	6.7653	1.0745	4.1837	3.9159	7.4843	7.2569	1.8310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.976	C1	C2	H8	116.977
C1	C3	C5	179.846	C2	C1	C3	123.976
C2	C1	H7	116.977	C2	C4	C6	179.846
C3	C1	H7	119.047	C3	C5	H9	121.568
C3	C5	H10	121.568	C4	C2	H8	119.047
C4	C6	H11	121.568	C4	C6	H12	121.568
H9	C5	H10	116.863	H11	C6	H12	116.863

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

using model chemistry: HF/6-31G

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	-0.187
2	C	-0.187
3	C	-0.014
4	C	-0.014
5	C	-0.397
6	C	-0.397
7	H	0.219
8	H	0.219
9	H	0.190
10	H	0.190
11	H	0.190
12	H	0.190

	x	y	z
x	7.646	6.909	0.000
y	6.909	19.220	0.000
z	0.000	0.000	4.459

<r²>	242.159
(<r²>)^1/2	15.561

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

using model chemistry: HF/6-31G

States and conformations

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