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	hartrees
Energy at 0K	-231.012539
Energy at 298.15K	-231.016369
HF Energy	-230.501628
Nuclear repulsion energy	172.603001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3149	3040	0.00
2	A_g	3125	3017	0.00
3	A_g	1967	1898	0.00
4	A_g	1515	1462	0.00
5	A_g	1413	1364	0.00
6	A_g	1176	1135	0.00
7	A_g	1010	975	0.00
8	A_g	911	879	0.00
9	A_g	516	498	0.00
10	A_g	219	211	0.00
11	A_u	3222	3110	19.24
12	A_u	1049	1013	0.01
13	A_u	906	874	46.46
14	A_u	476	460	5.34
15	A_u	327	316	23.37
16	A_u	77	74	0.53
17	B_g	3222	3110	0.00
18	B_g	1052	1015	0.00
19	B_g	919	887	0.00
20	B_g	681	657	0.00
21	B_g	299	288	0.00
22	B_u	3156	3047	15.31
23	B_u	3126	3017	21.72
24	B_u	1978	1909	34.61
25	B_u	1503	1451	1.27
26	B_u	1291	1246	2.91
27	B_u	1069	1032	3.54
28	B_u	912	880	157.50
29	B_u	518	500	32.98
30	B_u	117	113	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.336	0.669	0.000
C2	0.336	-0.669	0.000
C3	0.336	1.836	0.000
C4	-0.336	-1.836	0.000
C5	1.000	3.001	0.000
C6	-1.000	-3.001	0.000
H7	-1.434	0.677	0.000
H8	1.434	-0.677	0.000
H9	1.281	3.498	0.935
H10	1.281	3.498	-0.935
H11	-1.281	-3.498	0.935
H12	-1.281	-3.498	-0.935

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4979	1.3467	2.5054	2.6875	3.7301	1.0977	2.2239	3.3900	3.3900	4.3742	4.3742
C2	1.4979		2.5054	1.3467	3.7301	2.6875	2.2239	1.0977	4.3742	4.3742	3.3900	3.3900
C3	1.3467	2.5054		3.7334	1.3408	5.0185	2.1157	2.7426	2.1283	2.1283	5.6518	5.6518
C4	2.5054	1.3467	3.7334		5.0185	1.3408	2.7426	2.1157	5.6518	5.6518	2.1283	2.1283
C5	2.6875	3.7301	1.3408	5.0185		6.3268	3.3650	3.7040	1.0958	1.0958	6.9511	6.9511
C6	3.7301	2.6875	5.0185	1.3408	6.3268		3.7040	3.3650	6.9511	6.9511	1.0958	1.0958
H7	1.0977	2.2239	2.1157	2.7426	3.3650	3.7040		3.1714	4.0253	4.0253	4.2813	4.2813
H8	2.2239	1.0977	2.7426	2.1157	3.7040	3.3650	3.1714		4.2813	4.2813	4.0253	4.0253
H9	3.3900	4.3742	2.1283	5.6518	1.0958	6.9511	4.0253	4.2813		1.8707	7.4504	7.6816
H10	3.3900	4.3742	2.1283	5.6518	1.0958	6.9511	4.0253	4.2813	1.8707		7.6816	7.4504
H11	4.3742	3.3900	5.6518	2.1283	6.9511	1.0958	4.2813	4.0253	7.4504	7.6816		1.8707
H12	4.3742	3.3900	5.6518	2.1283	6.9511	1.0958	4.2813	4.0253	7.6816	7.4504	1.8707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.383	C1	C2	H8	117.081
C1	C3	C5	179.710	C2	C1	C3	123.383
C2	C1	H7	117.081	C2	C4	C6	179.710
C3	C1	H7	119.536	C3	C5	H9	121.399
C3	C5	H10	121.399	C4	C2	H8	119.536
C4	C6	H11	121.399	C4	C6	H12	121.399
H9	C5	H10	117.203	H11	C6	H12	117.203

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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