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	hartrees
Energy at 0K	-232.044464
Energy at 298.15K	-232.048294
HF Energy	-232.044464
Nuclear repulsion energy	174.705195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3060	3044	0.00
2	A_g	3039	3023	0.00
3	A_g	1948	1938	0.00
4	A_g	1459	1451	0.00
5	A_g	1364	1357	0.00
6	A_g	1141	1135	0.00
7	A_g	1006	1001	0.00
8	A_g	839	834	0.00
9	A_g	518	515	0.00
10	A_g	231	230	0.00
11	A_u	3104	3088	8.42
12	A_u	987	982	0.75
13	A_u	893	889	36.10
14	A_u	474	472	2.44
15	A_u	348	347	14.86
16	A_u	86	85	0.75
17	B_g	3104	3088	0.00
18	B_g	990	984	0.00
19	B_g	856	851	0.00
20	B_g	650	646	0.00
21	B_g	310	308	0.00
22	B_u	3070	3054	7.48
23	B_u	3039	3023	35.01
24	B_u	1978	1967	106.17
25	B_u	1426	1418	0.24
26	B_u	1241	1234	16.38
27	B_u	1079	1073	4.84
28	B_u	839	835	113.79
29	B_u	531	528	32.68
30	B_u	122	122	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.327	0.662	0.000
C2	0.327	-0.662	0.000
C3	0.327	1.818	0.000
C4	-0.327	-1.818	0.000
C5	0.970	2.967	0.000
C6	-0.970	-2.967	0.000
H7	-1.424	0.674	0.000
H8	1.424	-0.674	0.000
H9	1.251	3.470	0.933
H10	1.251	3.470	-0.933
H11	-1.251	-3.470	0.933
H12	-1.251	-3.470	-0.933

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4760	1.3282	2.4796	2.6449	3.6853	1.0969	2.2015	3.3535	3.3535	4.3354	4.3354
C2	1.4760		2.4796	1.3282	3.6853	2.6449	2.2015	1.0969	4.3354	4.3354	3.3535	3.3535
C3	1.3282	2.4796		3.6941	1.3168	4.9575	2.0913	2.7222	2.1103	2.1103	5.5966	5.5966
C4	2.4796	1.3282	3.6941		4.9575	1.3168	2.7222	2.0913	5.5966	5.5966	2.1103	2.1103
C5	2.6449	3.6853	1.3168	4.9575		6.2430	3.3149	3.6687	1.0964	1.0964	6.8729	6.8729
C6	3.6853	2.6449	4.9575	1.3168	6.2430		3.6687	3.3149	6.8729	6.8729	1.0964	1.0964
H7	1.0969	2.2015	2.0913	2.7222	3.3149	3.6687		3.1497	3.9803	3.9803	4.2508	4.2508
H8	2.2015	1.0969	2.7222	2.0913	3.6687	3.3149	3.1497		4.2508	4.2508	3.9803	3.9803
H9	3.3535	4.3354	2.1103	5.5966	1.0964	6.8729	3.9803	4.2508		1.8655	7.3772	7.6094
H10	3.3535	4.3354	2.1103	5.5966	1.0964	6.8729	3.9803	4.2508	1.8655		7.6094	7.3772
H11	4.3354	3.3535	5.5966	2.1103	6.8729	1.0964	4.2508	3.9803	7.3772	7.6094		1.8655
H12	4.3354	3.3535	5.5966	2.1103	6.8729	1.0964	4.2508	3.9803	7.6094	7.3772	1.8655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.241	C1	C2	H8	116.900
C1	C3	C5	179.754	C2	C1	C3	124.241
C2	C1	H7	116.900	C2	C4	C6	179.754
C3	C1	H7	118.858	C3	C5	H9	121.705
C3	C5	H10	121.705	C4	C2	H8	118.858
C4	C6	H11	121.705	C4	C6	H12	121.705
H9	C5	H10	116.589	H11	C6	H12	116.589

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

using model chemistry: BLYP/6-31+G**

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	-0.224
2	C	-0.224
3	C	0.364
4	C	0.364
5	C	-0.584
6	C	-0.584
7	H	0.141
8	H	0.141
9	H	0.151
10	H	0.151
11	H	0.151
12	H	0.151

	x	y	z
x	10.049	6.062	0.000
y	6.062	22.970	0.000
z	0.000	0.000	6.817

<r²>	249.237
(<r²>)^1/2	15.787

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

using model chemistry: BLYP/6-31+G**

States and conformations

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