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	hartrees
Energy at 0K	-231.683673
Energy at 298.15K	-231.687693
HF Energy	-230.656557
Nuclear repulsion energy	177.306945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3202	3040	0.00
2	A_g	3182	3021	0.00
3	A_g	2032	1929	0.00
4	A_g	1515	1439	0.00
5	A_g	1412	1340	0.00
6	A_g	1184	1124	0.00
7	A_g	1039	986	0.00
8	A_g	892	847	0.00
9	A_g	539	511	0.00
10	A_g	228	216	0.00
11	A_u	3254	3090	0.43
12	A_u	1019	967	1.23
13	A_u	944	896	36.28
14	A_u	503	477	3.40
15	A_u	354	336	11.51
16	A_u	85	81	0.61
17	B_g	3254	3090	0.00
18	B_g	1021	969	0.00
19	B_g	921	875	0.00
20	B_g	693	658	0.00
21	B_g	314	298	0.00
22	B_u	3212	3049	3.57
23	B_u	3182	3021	6.28
24	B_u	2048	1945	61.21
25	B_u	1477	1403	0.42
26	B_u	1268	1204	9.14
27	B_u	1105	1049	1.54
28	B_u	893	848	100.31
29	B_u	539	511	26.44
30	B_u	120	114	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.327	0.649	0.000
C2	0.327	-0.649	0.000
C3	0.327	1.785	0.000
C4	-0.327	-1.785	0.000
C5	0.984	2.910	0.000
C6	-0.984	-2.910	0.000
H7	-1.406	0.667	0.000
H8	1.406	-0.667	0.000
H9	1.263	3.390	0.924
H10	1.263	3.390	-0.924
H11	-1.263	-3.390	0.924
H12	-1.263	-3.390	-0.924

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4539	1.3104	2.4343	2.6133	3.6195	1.0789	2.1759	3.3006	3.3006	4.2482	4.2482
C2	1.4539		2.4343	1.3104	3.6195	2.6133	2.1759	1.0789	4.2482	4.2482	3.3006	3.3006
C3	1.3104	2.4343		3.6293	1.3030	4.8745	2.0618	2.6789	2.0754	2.0754	5.4921	5.4921
C4	2.4343	1.3104	3.6293		4.8745	1.3030	2.6789	2.0618	5.4921	5.4921	2.0754	2.0754
C5	2.6133	3.6195	1.3030	4.8745		6.1438	3.2774	3.6019	1.0783	1.0783	6.7524	6.7524
C6	3.6195	2.6133	4.8745	1.3030	6.1438		3.6019	3.2774	6.7524	6.7524	1.0783	1.0783
H7	1.0789	2.1759	2.0618	2.6789	3.2774	3.6019		3.1118	3.9230	3.9230	4.1636	4.1636
H8	2.1759	1.0789	2.6789	2.0618	3.6019	3.2774	3.1118		4.1636	4.1636	3.9230	3.9230
H9	3.3006	4.2482	2.0754	5.4921	1.0783	6.7524	3.9230	4.1636		1.8488	7.2353	7.4678
H10	3.3006	4.2482	2.0754	5.4921	1.0783	6.7524	3.9230	4.1636	1.8488		7.4678	7.2353
H11	4.2482	3.3006	5.4921	2.0754	6.7524	1.0783	4.1636	3.9230	7.2353	7.4678		1.8488
H12	4.2482	3.3006	5.4921	2.0754	6.7524	1.0783	4.1636	3.9230	7.4678	7.2353	1.8488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.353	C1	C2	H8	117.669
C1	C3	C5	179.630	C2	C1	C3	123.353
C2	C1	H7	117.669	C2	C4	C6	179.630
C3	C1	H7	118.978	C3	C5	H9	120.988
C3	C5	H10	120.988	C4	C2	H8	118.978
C4	C6	H11	120.988	C4	C6	H12	120.988
H9	C5	H10	118.025	H11	C6	H12	118.025

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C6H6 (1,2,4,5-Hexatetraene)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

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