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	hartrees
Energy at 0K	-231.903562
Energy at 298.15K	-231.907379
HF Energy	-231.903562
Nuclear repulsion energy	175.934579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3064	3027	0.00
2	A_g	3042	3006	0.00
3	A_g	1965	1942	0.00
4	A_g	1452	1435	0.00
5	A_g	1347	1331	0.00
6	A_g	1142	1129	0.00
7	A_g	1010	997	0.00
8	A_g	837	827	0.00
9	A_g	526	519	0.00
10	A_g	226	223	0.00
11	A_u	3111	3073	3.05
12	A_u	970	958	0.88
13	A_u	892	882	35.23
14	A_u	473	467	2.59
15	A_u	344	340	12.19
16	A_u	85	83	0.69
17	B_g	3111	3073	0.00
18	B_g	972	960	0.00
19	B_g	856	846	0.00
20	B_g	656	648	0.00
21	B_g	306	302	0.00
22	B_u	3074	3037	4.14
23	B_u	3043	3006	21.19
24	B_u	1995	1971	126.96
25	B_u	1406	1389	1.46
26	B_u	1225	1210	13.02
27	B_u	1082	1069	3.43
28	B_u	837	827	98.49
29	B_u	533	526	31.83
30	B_u	119	118	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	-0.327	0.659	0.000
C2	0.327	-0.659	0.000
C3	0.327	1.803	0.000
C4	-0.327	-1.803	0.000
C5	0.978	2.937	0.000
C6	-0.978	-2.937	0.000
H7	-1.420	0.664	0.000
H8	1.420	-0.664	0.000
H9	1.288	3.416	0.932
H10	1.288	3.416	-0.932
H11	-1.288	-3.416	0.932
H12	-1.288	-3.416	-0.932

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4708	1.3180	2.4612	2.6260	3.6543	1.0928	2.1916	3.3291	3.3291	4.2890	4.2890
C2	1.4708		2.4612	1.3180	3.6543	2.6260	2.1916	1.0928	4.2890	4.2890	3.3291	3.3291
C3	1.3180	2.4612		3.6641	1.3080	4.9163	2.0853	2.6982	2.0966	2.0966	5.5421	5.5421
C4	2.4612	1.3180	3.6641		4.9163	1.3080	2.6982	2.0853	5.5421	5.5421	2.0966	2.0966
C5	2.6260	3.6543	1.3080	4.9163		6.1916	3.3039	3.6288	1.0927	1.0927	6.8096	6.8096
C6	3.6543	2.6260	4.9163	1.3080	6.1916		3.6288	3.3039	6.8096	6.8096	1.0927	1.0927
H7	1.0928	2.1916	2.0853	2.6982	3.3039	3.6288		3.1355	3.9719	3.9719	4.1877	4.1877
H8	2.1916	1.0928	2.6982	2.0853	3.6288	3.3039	3.1355		4.1877	4.1877	3.9719	3.9719
H9	3.3291	4.2890	2.0966	5.5421	1.0927	6.8096	3.9719	4.1877		1.8636	7.3021	7.5362
H10	3.3291	4.2890	2.0966	5.5421	1.0927	6.8096	3.9719	4.1877	1.8636		7.5362	7.3021
H11	4.2890	3.3291	5.5421	2.0966	6.8096	1.0927	4.1877	3.9719	7.3021	7.5362		1.8636
H12	4.2890	3.3291	5.5421	2.0966	6.8096	1.0927	4.1877	3.9719	7.5362	7.3021	1.8636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.801	C1	C2	H8	116.731
C1	C3	C5	179.949	C2	C1	C3	123.801
C2	C1	H7	116.731	C2	C4	C6	179.949
C3	C1	H7	119.469	C3	C5	H9	121.436
C3	C5	H10	121.436	C4	C2	H8	119.469
C4	C6	H11	121.436	C4	C6	H12	121.436
H9	C5	H10	117.024	H11	C6	H12	117.024

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

using model chemistry: PBEPBE/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	-0.149
2	C	-0.149
3	C	0.020
4	C	0.020
5	C	-0.196
6	C	-0.196
7	H	0.101
8	H	0.101
9	H	0.112
10	H	0.112
11	H	0.112
12	H	0.112

	x	y	z
x	9.824	5.788	0.000
y	5.788	22.311	0.000
z	0.000	0.000	6.923

<r²>	245.299
(<r²>)^1/2	15.662

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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