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	hartrees
Energy at 0K	-232.230986
Energy at 298.15K	-232.234955
HF Energy	-232.230986
Nuclear repulsion energy	176.675279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3132	3132	0.00
2	A_g	3106	3106	0.00
3	A_g	2006	2006	0.00
4	A_g	1501	1501	0.00
5	A_g	1400	1400	0.00
6	A_g	1169	1169	0.00
7	A_g	1035	1035	0.00
8	A_g	881	881	0.00
9	A_g	537	537	0.00
10	A_g	231	231	0.00
11	A_u	3176	3176	4.98
12	A_u	1011	1011	2.30
13	A_u	928	928	34.30
14	A_u	487	487	2.68
15	A_u	353	353	12.54
16	A_u	86	86	0.63
17	B_g	3176	3176	0.00
18	B_g	1013	1013	0.00
19	B_g	893	893	0.00
20	B_g	678	678	0.00
21	B_g	316	316	0.00
22	B_u	3142	3142	4.81
23	B_u	3106	3106	24.54
24	B_u	2034	2034	121.71
25	B_u	1465	1465	0.33
26	B_u	1266	1266	17.13
27	B_u	1107	1107	3.08
28	B_u	881	881	98.47
29	B_u	543	543	32.71
30	B_u	122	122	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.325	0.655	0.000
C2	0.325	-0.655	0.000
C3	0.325	1.796	0.000
C4	-0.325	-1.796	0.000
C5	0.971	2.926	0.000
C6	-0.971	-2.926	0.000
H7	-1.411	0.669	0.000
H8	1.411	-0.669	0.000
H9	1.252	3.419	0.926
H10	1.252	3.419	-0.926
H11	-1.252	-3.419	0.926
H12	-1.252	-3.419	-0.926

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4628	1.3127	2.4510	2.6147	3.6391	1.0865	2.1839	3.3140	3.3140	4.2799	4.2799
C2	1.4628		2.4510	1.3127	3.6391	2.6147	2.1839	1.0865	4.2799	4.2799	3.3140	3.3140
C3	1.3127	2.4510		3.6498	1.3020	4.8964	2.0698	2.6938	2.0861	2.0861	5.5262	5.5262
C4	2.4510	1.3127	3.6498		4.8964	1.3020	2.6938	2.0698	5.5262	5.5262	2.0861	2.0861
C5	2.6147	3.6391	1.3020	4.8964		6.1659	3.2817	3.6221	1.0861	1.0861	6.7867	6.7867
C6	3.6391	2.6147	4.8964	1.3020	6.1659		3.6221	3.2817	6.7867	6.7867	1.0861	1.0861
H7	1.0865	2.1839	2.0698	2.6938	3.2817	3.6221		3.1241	3.9384	3.9384	4.1951	4.1951
H8	2.1839	1.0865	2.6938	2.0698	3.6221	3.2817	3.1241		4.1951	4.1951	3.9384	3.9384
H9	3.3140	4.2799	2.0861	5.5262	1.0861	6.7867	3.9384	4.1951		1.8522	7.2821	7.5140
H10	3.3140	4.2799	2.0861	5.5262	1.0861	6.7867	3.9384	4.1951	1.8522		7.5140	7.2821
H11	4.2799	3.3140	5.5262	2.0861	6.7867	1.0861	4.1951	3.9384	7.2821	7.5140		1.8522
H12	4.2799	3.3140	5.5262	2.0861	6.7867	1.0861	4.1951	3.9384	7.5140	7.2821	1.8522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.941	C1	C2	H8	117.122
C1	C3	C5	179.917	C2	C1	C3	123.941
C2	C1	H7	117.122	C2	C4	C6	179.917
C3	C1	H7	118.937	C3	C5	H9	121.490
C3	C5	H10	121.490	C4	C2	H8	118.937
C4	C6	H11	121.490	C4	C6	H12	121.490
H9	C5	H10	117.019	H11	C6	H12	117.019

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

using model chemistry: TPSSh/Def2TZVPP

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	-0.135
2	C	-0.135
3	C	0.040
4	C	0.040
5	C	-0.170
6	C	-0.170
7	H	0.081
8	H	0.081
9	H	0.092
10	H	0.092
11	H	0.092
12	H	0.092

	x	y	z
x	9.666	5.709	0.000
y	5.709	21.532	0.000
z	0.000	0.000	6.772

<r²>	243.135
(<r²>)^1/2	15.593

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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