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	hartrees
Energy at 0K	-232.084833
Energy at 298.15K	-232.088870
HF Energy	-232.084833
Nuclear repulsion energy	177.505119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3166	3030	0.00
2	A_g	3138	3003	0.00
3	A_g	2051	1963	0.00
4	A_g	1509	1444	0.00
5	A_g	1394	1335	0.00
6	A_g	1176	1126	0.00
7	A_g	1045	1000	0.00
8	A_g	888	850	0.00
9	A_g	544	521	0.00
10	A_g	234	224	0.00
11	A_u	3213	3075	3.01
12	A_u	1007	964	0.83
13	A_u	930	890	36.04
14	A_u	492	471	2.68
15	A_u	360	345	12.23
16	A_u	85	81	0.53
17	B_g	3213	3075	0.00
18	B_g	1009	966	0.00
19	B_g	901	862	0.00
20	B_g	684	655	0.00
21	B_g	324	310	0.00
22	B_u	3175	3039	4.96
23	B_u	3138	3004	13.67
24	B_u	2074	1985	143.50
25	B_u	1457	1394	0.88
26	B_u	1265	1211	14.96
27	B_u	1117	1069	1.93
28	B_u	888	850	99.76
29	B_u	551	528	31.91
30	B_u	122	117	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	0.653	0.000
C2	0.324	-0.653	0.000
C3	0.324	1.786	0.000
C4	-0.324	-1.786	0.000
C5	0.967	2.911	0.000
C6	-0.967	-2.911	0.000
H7	-1.407	0.670	0.000
H8	1.407	-0.670	0.000
H9	1.245	3.401	0.924
H10	1.245	3.401	-0.924
H11	-1.245	-3.401	0.924
H12	-1.245	-3.401	-0.924

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4568	1.3057	2.4390	2.6016	3.6215	1.0830	2.1778	3.2969	3.2969	4.2583	4.2583
C2	1.4568		2.4390	1.3057	3.6215	2.6016	2.1778	1.0830	4.2583	4.2583	3.2969	3.2969
C3	1.3057	2.4390		3.6311	1.2959	4.8719	2.0592	2.6845	2.0761	2.0761	5.4977	5.4977
C4	2.4390	1.3057	3.6311		4.8719	1.2959	2.6845	2.0592	5.4977	5.4977	2.0761	2.0761
C5	2.6016	3.6215	1.2959	4.8719		6.1355	3.2646	3.6082	1.0824	1.0824	6.7522	6.7522
C6	3.6215	2.6016	4.8719	1.2959	6.1355		3.6082	3.2646	6.7522	6.7522	1.0824	1.0824
H7	1.0830	2.1778	2.0592	2.6845	3.2646	3.6082		3.1159	3.9172	3.9172	4.1775	4.1775
H8	2.1778	1.0830	2.6845	2.0592	3.6082	3.2646	3.1159		4.1775	4.1775	3.9172	3.9172
H9	3.2969	4.2583	2.0761	5.4977	1.0824	6.7522	3.9172	4.1775		1.8488	7.2433	7.4755
H10	3.2969	4.2583	2.0761	5.4977	1.0824	6.7522	3.9172	4.1775	1.8488		7.4755	7.2433
H11	4.2583	3.2969	5.4977	2.0761	6.7522	1.0824	4.1775	3.9172	7.2433	7.4755		1.8488
H12	4.2583	3.2969	5.4977	2.0761	6.7522	1.0824	4.1775	3.9172	7.4755	7.2433	1.8488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.894	C1	C2	H8	117.305
C1	C3	C5	179.960	C2	C1	C3	123.894
C2	C1	H7	117.305	C2	C4	C6	179.960
C3	C1	H7	118.800	C3	C5	H9	121.346
C3	C5	H10	121.346	C4	C2	H8	118.800
C4	C6	H11	121.346	C4	C6	H12	121.346
H9	C5	H10	117.309	H11	C6	H12	117.309

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

using model chemistry: B1B95/cc-pVTZ

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	-0.097
2	C	-0.097
3	C	0.051
4	C	0.051
5	C	-0.399
6	C	-0.399
7	H	0.153
8	H	0.153
9	H	0.146
10	H	0.146
11	H	0.146
12	H	0.146

	x	y	z
x	9.169	5.716	0.000
y	5.716	20.637	0.000
z	0.000	0.000	6.250

<r²>	240.808
(<r²>)^1/2	15.518

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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