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	hartrees
Energy at 0K	-232.072310
Energy at 298.15K	-232.076347
HF Energy	-232.072310
Nuclear repulsion energy	176.961676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3160	3160	0.00
2	A_g	3130	3130	0.00
3	A_g	2068	2068	0.00
4	A_g	1514	1514	0.00
5	A_g	1397	1397	0.00
6	A_g	1174	1174	0.00
7	A_g	1050	1050	0.00
8	A_g	899	899	0.00
9	A_g	547	547	0.00
10	A_g	235	235	0.00
11	A_u	3212	3212	0.56
12	A_u	1014	1014	0.08
13	A_u	932	932	41.56
14	A_u	490	490	2.76
15	A_u	358	358	15.90
16	A_u	81	81	0.57
17	B_g	3212	3212	0.00
18	B_g	1016	1016	0.00
19	B_g	906	906	0.00
20	B_g	682	682	0.00
21	B_g	325	325	0.00
22	B_u	3168	3168	5.19
23	B_u	3131	3131	3.21
24	B_u	2085	2085	131.40
25	B_u	1461	1461	1.04
26	B_u	1267	1267	11.78
27	B_u	1119	1119	1.30
28	B_u	899	899	111.15
29	B_u	559	559	34.06
30	B_u	122	122	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.329	0.657	0.000
C2	0.329	-0.657	0.000
C3	0.329	1.789	0.000
C4	-0.329	-1.789	0.000
C5	0.988	2.910	0.000
C6	-0.988	-2.910	0.000
H7	-1.415	0.673	0.000
H8	1.415	-0.673	0.000
H9	1.271	3.394	0.929
H10	1.271	3.394	-0.929
H11	-1.271	-3.394	0.929
H12	-1.271	-3.394	-0.929

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4689	1.3089	2.4453	2.6096	3.6268	1.0859	2.1925	3.3039	3.3039	4.2613	4.2613
C2	1.4689		2.4453	1.3089	3.6268	2.6096	2.1925	1.0859	4.2613	4.2613	3.3039	3.3039
C3	1.3089	2.4453		3.6370	1.3007	4.8792	2.0697	2.6903	2.0805	2.0805	5.5028	5.5028
C4	2.4453	1.3089	3.6370		4.8792	1.3007	2.6903	2.0697	5.5028	5.5028	2.0805	2.0805
C5	2.6096	3.6268	1.3007	4.8792		6.1457	3.2827	3.6078	1.0851	1.0851	6.7604	6.7604
C6	3.6268	2.6096	4.8792	1.3007	6.1457		3.6078	3.2827	6.7604	6.7604	1.0851	1.0851
H7	1.0859	2.1925	2.0697	2.6903	3.2827	3.6078		3.1329	3.9345	3.9345	4.1740	4.1740
H8	2.1925	1.0859	2.6903	2.0697	3.6078	3.2827	3.1329		4.1740	4.1740	3.9345	3.9345
H9	3.3039	4.2613	2.0805	5.5028	1.0851	6.7604	3.9345	4.1740		1.8577	7.2485	7.4827
H10	3.3039	4.2613	2.0805	5.5028	1.0851	6.7604	3.9345	4.1740	1.8577		7.4827	7.2485
H11	4.2613	3.3039	5.5028	2.0805	6.7604	1.0851	4.1740	3.9345	7.2485	7.4827		1.8577
H12	4.2613	3.3039	5.5028	2.0805	6.7604	1.0851	4.1740	3.9345	7.4827	7.2485	1.8577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.253	C1	C2	H8	117.448
C1	C3	C5	179.682	C2	C1	C3	123.253
C2	C1	H7	117.448	C2	C4	C6	179.682
C3	C1	H7	119.299	C3	C5	H9	121.129
C3	C5	H10	121.129	C4	C2	H8	119.299
C4	C6	H11	121.129	C4	C6	H12	121.129
H9	C5	H10	117.741	H11	C6	H12	117.741

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

using model chemistry: M06-2X/6-311G**

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	-0.160
2	C	-0.160
3	C	-0.022
4	C	-0.022
5	C	-0.294
6	C	-0.294
7	H	0.160
8	H	0.160
9	H	0.158
10	H	0.158
11	H	0.158
12	H	0.158

	x	y	z
x	8.531	5.876	0.000
y	5.876	19.364	0.000
z	0.000	0.000	5.443

<r²>	241.597
(<r²>)^1/2	15.543

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

using model chemistry: M06-2X/6-311G**

States and conformations

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