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	hartrees
Energy at 0K	-231.400958
Energy at 298.15K	-231.404764
HF Energy	-230.598138
Nuclear repulsion energy	174.603586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3186	3055	0.00
2	A_g	3159	3030	0.00
3	A_g	1997	1915	0.00
4	A_g	1487	1426	0.00
5	A_g	1389	1332	0.00
6	A_g	1169	1121	0.00
7	A_g	1029	986	0.00
8	A_g	871	835	0.00
9	A_g	525	503	0.00
10	A_g	217	209	0.00
11	A_u	3256	3122	1.10
12	A_u	993	952	4.05
13	A_u	911	874	34.10
14	A_u	485	465	4.40
15	A_u	323	310	12.11
16	A_u	80	77	0.91
17	B_g	3256	3122	0.00
18	B_g	994	953	0.00
19	B_g	874	838	0.00
20	B_g	662	635	0.00
21	B_g	275	263	0.00
22	B_u	3195	3064	2.46
23	B_u	3160	3030	11.33
24	B_u	2013	1930	48.94
25	B_u	1448	1389	0.22
26	B_u	1247	1196	11.70
27	B_u	1086	1042	2.29
28	B_u	872	836	94.32
29	B_u	519	497	29.98
30	B_u	116	111	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	-0.335	0.656	0.000
C2	0.335	-0.656	0.000
C3	0.335	1.808	0.000
C4	-0.335	-1.808	0.000
C5	1.007	2.951	0.000
C6	-1.007	-2.951	0.000
H7	-1.431	0.672	0.000
H8	1.431	-0.672	0.000
H9	1.292	3.437	0.938
H10	1.292	3.437	-0.938
H11	-1.292	-3.437	0.938
H12	-1.292	-3.437	-0.938

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4724	1.3329	2.4641	2.6585	3.6688	1.0962	2.2092	3.3555	3.3555	4.3062	4.3062
C2	1.4724		2.4641	1.3329	3.6688	2.6585	2.2092	1.0962	4.3062	4.3062	3.3555	3.3555
C3	1.3329	2.4641		3.6781	1.3257	4.9448	2.0993	2.7121	2.1090	2.1090	5.5709	5.5709
C4	2.4641	1.3329	3.6781		4.9448	1.3257	2.7121	2.0993	5.5709	5.5709	2.1090	2.1090
C5	2.6585	3.6688	1.3257	4.9448		6.2360	3.3367	3.6481	1.0943	1.0943	6.8531	6.8531
C6	3.6688	2.6585	4.9448	1.3257	6.2360		3.6481	3.3367	6.8531	6.8531	1.0943	1.0943
H7	1.0962	2.2092	2.0993	2.7121	3.3367	3.6481		3.1617	3.9918	3.9918	4.2170	4.2170
H8	2.2092	1.0962	2.7121	2.0993	3.6481	3.3367	3.1617		4.2170	4.2170	3.9918	3.9918
H9	3.3555	4.3062	2.1090	5.5709	1.0943	6.8531	3.9918	4.2170		1.8765	7.3428	7.5788
H10	3.3555	4.3062	2.1090	5.5709	1.0943	6.8531	3.9918	4.2170	1.8765		7.5788	7.3428
H11	4.3062	3.3555	5.5709	2.1090	6.8531	1.0943	4.2170	3.9918	7.3428	7.5788		1.8765
H12	4.3062	3.3555	5.5709	2.1090	6.8531	1.0943	4.2170	3.9918	7.5788	7.3428	1.8765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.822	C1	C2	H8	117.906
C1	C3	C5	179.675	C2	C1	C3	122.822
C2	C1	H7	117.906	C2	C4	C6	179.675
C3	C1	H7	119.272	C3	C5	H9	120.971
C3	C5	H10	120.971	C4	C2	H8	119.272
C4	C6	H11	120.971	C4	C6	H12	120.971
H9	C5	H10	118.058	H11	C6	H12	118.058

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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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