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	hartrees
Energy at 0K	-229.767205
Energy at 298.15K	-229.771352
HF Energy	-229.291683
Nuclear repulsion energy	176.450195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3227	3016	0.00
2	A_g	3211	3001	0.00
3	A_g	2115	1977	0.00
4	A_g	1596	1491	0.00
5	A_g	1494	1396	0.00
6	A_g	1219	1139	0.00
7	A_g	1067	997	0.00
8	A_g	996	931	0.00
9	A_g	562	525	0.00
10	A_g	235	219	0.00
11	A_u	3280	3065	8.99
12	A_u	1125	1051	0.41
13	A_u	983	918	46.97
14	A_u	517	483	5.27
15	A_u	338	315	15.81
16	A_u	75	70	0.23
17	B_g	3280	3065	0.00
18	B_g	1127	1053	0.00
19	B_g	973	909	0.00
20	B_g	724	676	0.00
21	B_g	317	296	0.00
22	B_u	3235	3023	8.62
23	B_u	3211	3000	9.56
24	B_u	2129	1989	67.26
25	B_u	1576	1473	0.32
26	B_u	1377	1287	7.64
27	B_u	1158	1082	1.62
28	B_u	997	932	127.40
29	B_u	564	527	25.29
30	B_u	125	117	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.330	0.663	0.000
C2	0.330	-0.663	0.000
C3	0.330	1.795	0.000
C4	-0.330	-1.795	0.000
C5	0.992	2.919	0.000
C6	-0.992	-2.919	0.000
H7	-1.415	0.673	0.000
H8	1.415	-0.673	0.000
H9	1.281	3.410	0.921
H10	1.281	3.410	-0.921
H11	-1.281	-3.410	0.921
H12	-1.281	-3.410	-0.921

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4823	1.3104	2.4583	2.6147	3.6429	1.0844	2.1979	3.3149	3.3149	4.2831	4.2831
C2	1.4823		2.4583	1.3104	3.6429	2.6147	2.1979	1.0844	4.2831	4.2831	3.3149	3.3149
C3	1.3104	2.4583		3.6502	1.3043	4.8959	2.0750	2.6953	2.0881	2.0881	5.5260	5.5260
C4	2.4583	1.3104	3.6502		4.8959	1.3043	2.6953	2.0750	5.5260	5.5260	2.0881	2.0881
C5	2.6147	3.6429	1.3043	4.8959		6.1658	3.2923	3.6163	1.0831	1.0831	6.7875	6.7875
C6	3.6429	2.6147	4.8959	1.3043	6.1658		3.6163	3.2923	6.7875	6.7875	1.0831	1.0831
H7	1.0844	2.1979	2.0750	2.6953	3.2923	3.6163		3.1331	3.9507	3.9507	4.1874	4.1874
H8	2.1979	1.0844	2.6953	2.0750	3.6163	3.2923	3.1331		4.1874	4.1874	3.9507	3.9507
H9	3.3149	4.2831	2.0881	5.5260	1.0831	6.7875	3.9507	4.1874		1.8423	7.2853	7.5146
H10	3.3149	4.2831	2.0881	5.5260	1.0831	6.7875	3.9507	4.1874	1.8423		7.5146	7.2853
H11	4.2831	3.3149	5.5260	2.0881	6.7875	1.0831	4.1874	3.9507	7.2853	7.5146		1.8423
H12	4.2831	3.3149	5.5260	2.0881	6.7875	1.0831	4.1874	3.9507	7.5146	7.2853	1.8423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.232	C1	C2	H8	116.967
C1	C3	C5	179.799	C2	C1	C3	123.232
C2	C1	H7	116.967	C2	C4	C6	179.799
C3	C1	H7	119.801	C3	C5	H9	121.734
C3	C5	H10	121.734	C4	C2	H8	119.801
C4	C6	H11	121.734	C4	C6	H12	121.734
H9	C5	H10	116.532	H11	C6	H12	116.532

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

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

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