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	hartrees
Energy at 0K	-232.143242
Energy at 298.15K	-232.147285
HF Energy	-232.143242
Nuclear repulsion energy	177.286470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3161	3032	0.00
2	A_g	3134	3006	0.00
3	A_g	2048	1964	0.00
4	A_g	1510	1449	0.00
5	A_g	1397	1340	0.00
6	A_g	1178	1130	0.00
7	A_g	1047	1004	0.00
8	A_g	888	852	0.00
9	A_g	545	523	0.00
10	A_g	235	226	0.00
11	A_u	3209	3078	2.39
12	A_u	1010	968	0.81
13	A_u	931	893	36.97
14	A_u	492	472	2.70
15	A_u	360	345	12.73
16	A_u	85	82	0.55
17	B_g	3209	3078	0.00
18	B_g	1012	970	0.00
19	B_g	901	865	0.00
20	B_g	685	657	0.00
21	B_g	323	310	0.00
22	B_u	3171	3042	4.32
23	B_u	3135	3007	13.86
24	B_u	2071	1987	143.47
25	B_u	1458	1399	1.10
26	B_u	1269	1217	14.47
27	B_u	1118	1073	2.23
28	B_u	889	853	102.06
29	B_u	553	531	32.59
30	B_u	123	118	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	0.653	0.000
C2	0.324	-0.653	0.000
C3	0.324	1.789	0.000
C4	-0.324	-1.789	0.000
C5	0.966	2.916	0.000
C6	-0.966	-2.916	0.000
H7	-1.408	0.671	0.000
H8	1.408	-0.671	0.000
H9	1.245	3.407	0.926
H10	1.245	3.407	-0.926
H11	-1.245	-3.407	0.926
H12	-1.245	-3.407	-0.926

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4581	1.3072	2.4423	2.6044	3.6264	1.0849	2.1802	3.3012	3.3012	4.2648	4.2648
C2	1.4581		2.4423	1.3072	3.6264	2.6044	2.1802	1.0849	4.2648	4.2648	3.3012	3.3012
C3	1.3072	2.4423		3.6361	1.2971	4.8784	2.0618	2.6883	2.0790	2.0790	5.5056	5.5056
C4	2.4423	1.3072	3.6361		4.8784	1.2971	2.6883	2.0618	5.5056	5.5056	2.0790	2.0790
C5	2.6044	3.6264	1.2971	4.8784		6.1434	3.2679	3.6136	1.0842	1.0842	6.7615	6.7615
C6	3.6264	2.6044	4.8784	1.2971	6.1434		3.6136	3.2679	6.7615	6.7615	1.0842	1.0842
H7	1.0849	2.1802	2.0618	2.6883	3.2679	3.6136		3.1200	3.9219	3.9219	4.1844	4.1844
H8	2.1802	1.0849	2.6883	2.0618	3.6136	3.2679	3.1200		4.1844	4.1844	3.9219	3.9219
H9	3.3012	4.2648	2.0790	5.5056	1.0842	6.7615	3.9219	4.1844		1.8515	7.2539	7.4864
H10	3.3012	4.2648	2.0790	5.5056	1.0842	6.7615	3.9219	4.1844	1.8515		7.4864	7.2539
H11	4.2648	3.3012	5.5056	2.0790	6.7615	1.0842	4.1844	3.9219	7.2539	7.4864		1.8515
H12	4.2648	3.3012	5.5056	2.0790	6.7615	1.0842	4.1844	3.9219	7.4864	7.2539	1.8515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.961	C1	C2	H8	117.276
C1	C3	C5	179.989	C2	C1	C3	123.961
C2	C1	H7	117.276	C2	C4	C6	179.989
C3	C1	H7	118.763	C3	C5	H9	121.367
C3	C5	H10	121.367	C4	C2	H8	118.763
C4	C6	H11	121.367	C4	C6	H12	121.367
H9	C5	H10	117.266	H11	C6	H12	117.266

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

using model chemistry: mPW1PW91/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	-0.089
2	C	-0.089
3	C	0.039
4	C	0.039
5	C	-0.314
6	C	-0.314
7	H	0.124
8	H	0.124
9	H	0.120
10	H	0.120
11	H	0.120
12	H	0.120

	x	y	z
x	9.194	5.751	0.000
y	5.751	20.795	0.000
z	0.000	0.000	6.260

<r²>	241.372
(<r²>)^1/2	15.536

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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