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	hartrees
Energy at 0K	-231.451480
Energy at 298.15K	-231.455373
HF Energy	-230.593184
Nuclear repulsion energy	176.197231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3253	3031	0.00
2	A_g	3232	3011	0.00
3	A_g	2074	1932	0.00
4	A_g	1560	1454	0.00
5	A_g	1452	1352	0.00
6	A_g	1204	1122	0.00
7	A_g	1067	994	0.00
8	A_g	896	834	0.00
9	A_g	543	506	0.00
10	A_g	232	216	0.00
11	A_u	3318	3091	4.73
12	A_u	1049	977	2.20
13	A_u	925	862	38.49
14	A_u	486	453	5.30
15	A_u	312	291	16.81
16	A_u	65	61	0.26
17	B_g	3318	3091	0.00
18	B_g	1050	979	0.00
19	B_g	899	838	0.00
20	B_g	671	625	0.00
21	B_g	298	278	0.00
22	B_u	3260	3037	5.24
23	B_u	3232	3011	11.90
24	B_u	2086	1943	64.06
25	B_u	1522	1418	0.07
26	B_u	1312	1222	14.11
27	B_u	1128	1051	1.24
28	B_u	896	835	114.78
29	B_u	539	502	29.99
30	B_u	122	113	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.331	0.657	0.000
C2	0.331	-0.657	0.000
C3	0.331	1.796	0.000
C4	-0.331	-1.796	0.000
C5	0.994	2.927	0.000
C6	-0.994	-2.927	0.000
H7	-1.413	0.673	0.000
H8	1.413	-0.673	0.000
H9	1.276	3.411	0.924
H10	1.276	3.411	-0.924
H11	-1.276	-3.411	0.924
H12	-1.276	-3.411	-0.924

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4721	1.3173	2.4533	2.6282	3.6450	1.0822	2.1939	3.3198	3.3198	4.2779	4.2779
C2	1.4721		2.4533	1.3173	3.6450	2.6282	2.1939	1.0822	4.2779	4.2779	3.3198	3.3198
C3	1.3173	2.4533		3.6526	1.3109	4.9054	2.0747	2.6957	2.0870	2.0870	5.5275	5.5275
C4	2.4533	1.3173	3.6526		4.9054	1.3109	2.6957	2.0747	5.5275	5.5275	2.0870	2.0870
C5	2.6282	3.6450	1.3109	4.9054		6.1823	3.2979	3.6242	1.0805	1.0805	6.7957	6.7957
C6	3.6450	2.6282	4.9054	1.3109	6.1823		3.6242	3.2979	6.7957	6.7957	1.0805	1.0805
H7	1.0822	2.1939	2.0747	2.6957	3.2979	3.6242		3.1307	3.9477	3.9477	4.1898	4.1898
H8	2.1939	1.0822	2.6957	2.0747	3.6242	3.2979	3.1307		4.1898	4.1898	3.9477	3.9477
H9	3.3198	4.2779	2.0870	5.5275	1.0805	6.7957	3.9477	4.1898		1.8476	7.2844	7.5151
H10	3.3198	4.2779	2.0870	5.5275	1.0805	6.7957	3.9477	4.1898	1.8476		7.5151	7.2844
H11	4.2779	3.3198	5.5275	2.0870	6.7957	1.0805	4.1898	3.9477	7.2844	7.5151		1.8476
H12	4.2779	3.3198	5.5275	2.0870	6.7957	1.0805	4.1898	3.9477	7.5151	7.2844	1.8476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.067	C1	C2	H8	117.571
C1	C3	C5	179.811	C2	C1	C3	123.067
C2	C1	H7	117.571	C2	C4	C6	179.811
C3	C1	H7	119.361	C3	C5	H9	121.245
C3	C5	H10	121.245	C4	C2	H8	119.361
C4	C6	H11	121.245	C4	C6	H12	121.245
H9	C5	H10	117.510	H11	C6	H12	117.510

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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