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	hartrees
Energy at 0K	-232.212273
Energy at 298.15K	-232.216290
HF Energy	-232.212273
Nuclear repulsion energy	176.804427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3134	3026	0.00
2	A_g	3110	3003	0.00
3	A_g	2023	1953	0.00
4	A_g	1505	1453	0.00
5	A_g	1402	1353	0.00
6	A_g	1172	1131	0.00
7	A_g	1037	1002	0.00
8	A_g	890	859	0.00
9	A_g	540	521	0.00
10	A_g	235	227	0.00
11	A_u	3179	3069	4.29
12	A_u	1017	982	0.42
13	A_u	929	896	37.69
14	A_u	493	476	2.55
15	A_u	355	343	15.21
16	A_u	84	81	0.57
17	B_g	3179	3069	0.00
18	B_g	1019	984	0.00
19	B_g	899	868	0.00
20	B_g	680	657	0.00
21	B_g	318	307	0.00
22	B_u	3144	3036	5.17
23	B_u	3111	3003	19.54
24	B_u	2049	1978	132.05
25	B_u	1464	1413	0.70
26	B_u	1278	1234	14.93
27	B_u	1114	1076	3.25
28	B_u	891	860	112.05
29	B_u	551	532	34.07
30	B_u	125	120	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	0.657	0.000
C2	0.324	-0.657	0.000
C3	0.324	1.796	0.000
C4	-0.324	-1.796	0.000
C5	0.968	2.925	0.000
C6	-0.968	-2.925	0.000
H7	-1.410	0.672	0.000
H8	1.410	-0.672	0.000
H9	1.248	3.419	0.925
H10	1.248	3.419	-0.925
H11	-1.248	-3.419	0.925
H12	-1.248	-3.419	-0.925

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4649	1.3099	2.4525	2.6098	3.6391	1.0867	2.1848	3.3100	3.3100	4.2807	4.2807
C2	1.4649		2.4525	1.3099	3.6391	2.6098	2.1848	1.0867	4.2807	4.2807	3.3100	3.3100
C3	1.3099	2.4525		3.6490	1.2999	4.8938	2.0665	2.6960	2.0848	2.0848	5.5244	5.5244
C4	2.4525	1.3099	3.6490		4.8938	1.2999	2.6960	2.0665	5.5244	5.5244	2.0848	2.0848
C5	2.6098	3.6391	1.2999	4.8938		6.1614	3.2759	3.6237	1.0860	1.0860	6.7831	6.7831
C6	3.6391	2.6098	4.8938	1.2999	6.1614		3.6237	3.2759	6.7831	6.7831	1.0860	1.0860
H7	1.0867	2.1848	2.0665	2.6960	3.2759	3.6237		3.1245	3.9333	3.9333	4.1974	4.1974
H8	2.1848	1.0867	2.6960	2.0665	3.6237	3.2759	3.1245		4.1974	4.1974	3.9333	3.9333
H9	3.3100	4.2807	2.0848	5.5244	1.0860	6.7831	3.9333	4.1974		1.8509	7.2795	7.5111
H10	3.3100	4.2807	2.0848	5.5244	1.0860	6.7831	3.9333	4.1974	1.8509		7.5111	7.2795
H11	4.2807	3.3100	5.5244	2.0848	6.7831	1.0860	4.1974	3.9333	7.2795	7.5111		1.8509
H12	4.2807	3.3100	5.5244	2.0848	6.7831	1.0860	4.1974	3.9333	7.5111	7.2795	1.8509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.127	C1	C2	H8	117.024
C1	C3	C5	179.935	C2	C1	C3	124.127
C2	C1	H7	117.024	C2	C4	C6	179.935
C3	C1	H7	118.849	C3	C5	H9	121.550
C3	C5	H10	121.550	C4	C2	H8	118.849
C4	C6	H11	121.550	C4	C6	H12	121.550
H9	C5	H10	116.899	H11	C6	H12	116.899

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

using model chemistry: B3LYP/TZVP

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	-0.188
2	C	-0.188
3	C	0.041
4	C	0.041
5	C	-0.282
6	C	-0.282
7	H	0.151
8	H	0.151
9	H	0.139
10	H	0.139
11	H	0.139
12	H	0.139

	x	y	z
x	9.363	5.947	0.000
y	5.947	21.174	0.000
z	0.000	0.000	6.329

<r²>	243.192
(<r²>)^1/2	15.595

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

using model chemistry: B3LYP/TZVP

States and conformations

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