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	hartrees
Energy at 0K	-232.117942
Energy at 298.15K	-232.121792
HF Energy	-232.117942
Nuclear repulsion energy	175.756810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3045	3035	0.00
2	A_g	3026	3016	0.00
3	A_g	1937	1931	0.00
4	A_g	1456	1451	0.00
5	A_g	1362	1358	0.00
6	A_g	1137	1133	0.00
7	A_g	1003	1000	0.00
8	A_g	848	845	0.00
9	A_g	521	519	0.00
10	A_g	226	225	0.00
11	A_u	3086	3076	6.18
12	A_u	988	985	2.10
13	A_u	899	896	33.73
14	A_u	476	474	2.58
15	A_u	340	339	11.95
16	A_u	84	83	0.65
17	B_g	3086	3076	0.00
18	B_g	990	987	0.00
19	B_g	865	862	0.00
20	B_g	657	655	0.00
21	B_g	302	301	0.00
22	B_u	3055	3045	4.66
23	B_u	3026	3016	32.48
24	B_u	1969	1963	122.14
25	B_u	1424	1420	0.47
26	B_u	1242	1238	16.50
27	B_u	1079	1075	4.68
28	B_u	849	846	92.57
29	B_u	532	530	32.24
30	B_u	121	120	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	0.660	0.000
C2	0.324	-0.660	0.000
C3	0.324	1.808	0.000
C4	-0.324	-1.808	0.000
C5	0.968	2.946	0.000
C6	-0.968	-2.946	0.000
H7	-1.416	0.672	0.000
H8	1.416	-0.672	0.000
H9	1.248	3.446	0.929
H10	1.248	3.446	-0.929
H11	-1.248	-3.446	0.929
H12	-1.248	-3.446	-0.929

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4699	1.3190	2.4680	2.6264	3.6631	1.0920	2.1912	3.3317	3.3317	4.3099	4.3099
C2	1.4699		2.4680	1.3190	3.6631	2.6264	2.1912	1.0920	4.3099	4.3099	3.3317	3.3317
C3	1.3190	2.4680		3.6743	1.3074	4.9271	2.0783	2.7101	2.0975	2.0975	5.5629	5.5629
C4	2.4680	1.3190	3.6743		4.9271	1.3074	2.7101	2.0783	5.5629	5.5629	2.0975	2.0975
C5	2.6264	3.6631	1.3074	4.9271		6.2025	3.2946	3.6462	1.0914	1.0914	6.8293	6.8293
C6	3.6631	2.6264	4.9271	1.3074	6.2025		3.6462	3.2946	6.8293	6.8293	1.0914	1.0914
H7	1.0920	2.1912	2.0783	2.7101	3.2946	3.6462		3.1348	3.9570	3.9570	4.2250	4.2250
H8	2.1912	1.0920	2.7101	2.0783	3.6462	3.2946	3.1348		4.2250	4.2250	3.9570	3.9570
H9	3.3317	4.3099	2.0975	5.5629	1.0914	6.8293	3.9570	4.2250		1.8574	7.3307	7.5624
H10	3.3317	4.3099	2.0975	5.5629	1.0914	6.8293	3.9570	4.2250	1.8574		7.5624	7.3307
H11	4.3099	3.3317	5.5629	2.0975	6.8293	1.0914	4.2250	3.9570	7.3307	7.5624		1.8574
H12	4.3099	3.3317	5.5629	2.0975	6.8293	1.0914	4.2250	3.9570	7.5624	7.3307	1.8574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.398	C1	C2	H8	116.816
C1	C3	C5	179.954	C2	C1	C3	124.398
C2	C1	H7	116.816	C2	C4	C6	179.954
C3	C1	H7	118.786	C3	C5	H9	121.686
C3	C5	H10	121.686	C4	C2	H8	118.786
C4	C6	H11	121.686	C4	C6	H12	121.686
H9	C5	H10	116.628	H11	C6	H12	116.628

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

using model chemistry: BLYP/aug-cc-pVTZ

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	-0.532
2	C	-0.532
3	C	0.977
4	C	0.977
5	C	-0.843
6	C	-0.843
7	H	-0.058
8	H	-0.058
9	H	0.228
10	H	0.228
11	H	0.228
12	H	0.228

	x	y	z
x	10.760	5.602	0.000
y	5.602	23.074	0.000
z	0.000	0.000	7.860

<r²>	246.422
(<r²>)^1/2	15.698

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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