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	hartrees
Energy at 0K	-232.138892
Energy at 298.15K	-232.142930
HF Energy	-232.138892
Nuclear repulsion energy	177.179823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3166	3020	0.00
2	A_g	3138	2994	0.00
3	A_g	2053	1959	0.00
4	A_g	1513	1443	0.00
5	A_g	1401	1336	0.00
6	A_g	1181	1126	0.00
7	A_g	1048	999	0.00
8	A_g	892	851	0.00
9	A_g	546	521	0.00
10	A_g	236	225	0.00
11	A_u	3214	3066	1.84
12	A_u	1013	967	0.28
13	A_u	931	888	38.63
14	A_u	493	471	2.59
15	A_u	359	342	16.24
16	A_u	84	80	0.59
17	B_g	3214	3066	0.00
18	B_g	1015	968	0.00
19	B_g	901	860	0.00
20	B_g	685	653	0.00
21	B_g	322	307	0.00
22	B_u	3175	3029	4.50
23	B_u	3139	2994	13.25
24	B_u	2077	1981	143.22
25	B_u	1462	1395	1.47
26	B_u	1274	1215	13.59
27	B_u	1122	1070	2.58
28	B_u	893	852	114.88
29	B_u	554	529	35.25
30	B_u	124	118	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	0.654	0.000
C2	0.324	-0.654	0.000
C3	0.324	1.790	0.000
C4	-0.324	-1.790	0.000
C5	0.968	2.917	0.000
C6	-0.968	-2.917	0.000
H7	-1.410	0.671	0.000
H8	1.410	-0.671	0.000
H9	1.247	3.408	0.926
H10	1.247	3.408	-0.926
H11	-1.247	-3.408	0.926
H12	-1.247	-3.408	-0.926

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4596	1.3077	2.4438	2.6054	3.6281	1.0861	2.1822	3.3035	3.3035	4.2677	4.2677
C2	1.4596		2.4438	1.3077	3.6281	2.6054	2.1822	1.0861	4.2677	4.2677	3.3035	3.3035
C3	1.3077	2.4438		3.6379	1.2977	4.8805	2.0635	2.6899	2.0809	2.0809	5.5089	5.5089
C4	2.4438	1.3077	3.6379		4.8805	1.2977	2.6899	2.0635	5.5089	5.5089	2.0809	2.0809
C5	2.6054	3.6281	1.2977	4.8805		6.1460	3.2705	3.6148	1.0854	1.0854	6.7653	6.7653
C6	3.6281	2.6054	4.8805	1.2977	6.1460		3.6148	3.2705	6.7653	6.7653	1.0854	1.0854
H7	1.0861	2.1822	2.0635	2.6899	3.2705	3.6148		3.1229	3.9256	3.9256	4.1865	4.1865
H8	2.1822	1.0861	2.6899	2.0635	3.6148	3.2705	3.1229		4.1865	4.1865	3.9256	3.9256
H9	3.3035	4.2677	2.0809	5.5089	1.0854	6.7653	3.9256	4.1865		1.8527	7.2588	7.4915
H10	3.3035	4.2677	2.0809	5.5089	1.0854	6.7653	3.9256	4.1865	1.8527		7.4915	7.2588
H11	4.2677	3.3035	5.5089	2.0809	6.7653	1.0854	4.1865	3.9256	7.2588	7.4915		1.8527
H12	4.2677	3.3035	5.5089	2.0809	6.7653	1.0854	4.1865	3.9256	7.4915	7.2588	1.8527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.949	C1	C2	H8	117.256
C1	C3	C5	179.952	C2	C1	C3	123.949
C2	C1	H7	117.256	C2	C4	C6	179.952
C3	C1	H7	118.795	C3	C5	H9	121.405
C3	C5	H10	121.405	C4	C2	H8	118.795
C4	C6	H11	121.405	C4	C6	H12	121.405
H9	C5	H10	117.190	H11	C6	H12	117.190

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

using model chemistry: mPW1PW91/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	-0.193
2	C	-0.193
3	C	0.063
4	C	0.063
5	C	-0.314
6	C	-0.314
7	H	0.155
8	H	0.155
9	H	0.145
10	H	0.145
11	H	0.145
12	H	0.145

	x	y	z
x	9.203	5.874	0.000
y	5.874	20.778	0.000
z	0.000	0.000	6.234

<r²>	241.686
(<r²>)^1/2	15.546

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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