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	hartrees
Energy at 0K	-230.726899
Energy at 298.15K	-230.730981
HF Energy	-230.726899
Nuclear repulsion energy	176.941931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3187	3049	0.00
2	A_g	3156	3019	0.00
3	A_g	2075	1985	0.00
4	A_g	1537	1471	0.00
5	A_g	1440	1377	0.00
6	A_g	1196	1144	0.00
7	A_g	1047	1002	0.00
8	A_g	933	892	0.00
9	A_g	553	529	0.00
10	A_g	233	223	0.00
11	A_u	3228	3088	5.19
12	A_u	1060	1015	1.95
13	A_u	954	913	53.07
14	A_u	500	479	5.12
15	A_u	352	337	15.08
16	A_u	85	82	0.60
17	B_g	3228	3088	0.00
18	B_g	1063	1017	0.00
19	B_g	929	889	0.00
20	B_g	700	670	0.00
21	B_g	318	305	0.00
22	B_u	3198	3059	7.79
23	B_u	3157	3020	8.26
24	B_u	2101	2010	93.31
25	B_u	1510	1445	0.84
26	B_u	1321	1263	5.39
27	B_u	1139	1089	3.51
28	B_u	933	893	147.24
29	B_u	553	529	27.15
30	B_u	123	118	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.327	0.656	0.000
C2	0.327	-0.656	0.000
C3	0.327	1.790	0.000
C4	-0.327	-1.790	0.000
C5	0.982	2.913	0.000
C6	-0.982	-2.913	0.000
H7	-1.413	0.662	0.000
H8	1.413	-0.662	0.000
H9	1.268	3.406	0.924
H10	1.268	3.406	-0.924
H11	-1.268	-3.406	0.924
H12	-1.268	-3.406	-0.924

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4665	1.3096	2.4465	2.6093	3.6288	1.0857	2.1835	3.3104	3.3104	4.2705	4.2705
C2	1.4665		2.4465	1.3096	3.6288	2.6093	2.1835	1.0857	4.2705	4.2705	3.3104	3.3104
C3	1.3096	2.4465		3.6401	1.2997	4.8824	2.0739	2.6824	2.0852	2.0852	5.5134	5.5134
C4	2.4465	1.3096	3.6401		4.8824	1.2997	2.6824	2.0739	5.5134	5.5134	2.0852	2.0852
C5	2.6093	3.6288	1.2997	4.8824		6.1484	3.2866	3.6014	1.0857	1.0857	6.7707	6.7707
C6	3.6288	2.6093	4.8824	1.2997	6.1484		3.6014	3.2866	6.7707	6.7707	1.0857	1.0857
H7	1.0857	2.1835	2.0739	2.6824	3.2866	3.6014		3.1212	3.9455	3.9455	4.1742	4.1742
H8	2.1835	1.0857	2.6824	2.0739	3.6014	3.2866	3.1212		4.1742	4.1742	3.9455	3.9455
H9	3.3104	4.2705	2.0852	5.5134	1.0857	6.7707	3.9455	4.1742		1.8487	7.2680	7.4994
H10	3.3104	4.2705	2.0852	5.5134	1.0857	6.7707	3.9455	4.1742	1.8487		7.4994	7.2680
H11	4.2705	3.3104	5.5134	2.0852	6.7707	1.0857	4.1742	3.9455	7.2680	7.4994		1.8487
H12	4.2705	3.3104	5.5134	2.0852	6.7707	1.0857	4.1742	3.9455	7.4994	7.2680	1.8487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.493	C1	C2	H8	116.845
C1	C3	C5	179.747	C2	C1	C3	123.493
C2	C1	H7	116.845	C2	C4	C6	179.747
C3	C1	H7	119.662	C3	C5	H9	121.638
C3	C5	H10	121.638	C4	C2	H8	119.662
C4	C6	H11	121.638	C4	C6	H12	121.638
H9	C5	H10	116.724	H11	C6	H12	116.724

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

using model chemistry: B1B95/3-21G

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	-0.339
2	C	-0.339
3	C	0.134
4	C	0.134
5	C	-0.509
6	C	-0.509
7	H	0.246
8	H	0.246
9	H	0.234
10	H	0.234
11	H	0.234
12	H	0.234

	x	y	z
x	7.030	6.246	0.000
y	6.246	18.411	0.000
z	0.000	0.000	4.187

<r²>	241.644
(<r²>)^1/2	15.545

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

using model chemistry: B1B95/3-21G

States and conformations

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