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	hartrees
Energy at 0K	-231.459213
Energy at 298.15K	-231.463038
HF Energy	-230.648122
Nuclear repulsion energy	176.613256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3193	3027	0.00
2	A_g	3177	3011	0.00
3	A_g	2022	1917	0.00
4	A_g	1515	1436	0.00
5	A_g	1416	1342	0.00
6	A_g	1182	1121	0.00
7	A_g	1044	990	0.00
8	A_g	850	806	0.00
9	A_g	541	512	0.00
10	A_g	224	213	0.00
11	A_u	3264	3094	1.72
12	A_u	1018	965	1.42
13	A_u	899	852	35.61
14	A_u	469	444	6.46
15	A_u	311	294	14.79
16	A_u	68	64	0.30
17	B_g	3264	3094	0.00
18	B_g	1021	967	0.00
19	B_g	887	841	0.00
20	B_g	673	638	0.00
21	B_g	296	281	0.00
22	B_u	3202	3035	3.75
23	B_u	3177	3012	10.84
24	B_u	2039	1933	51.41
25	B_u	1484	1407	0.23
26	B_u	1279	1213	9.04
27	B_u	1104	1047	1.86
28	B_u	850	805	111.41
29	B_u	537	509	26.29
30	B_u	119	113	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.331	0.653	0.000
C2	0.331	-0.653	0.000
C3	0.331	1.789	0.000
C4	-0.331	-1.789	0.000
C5	1.003	2.911	0.000
C6	-1.003	-2.911	0.000
H7	-1.417	0.667	0.000
H8	1.417	-0.667	0.000
H9	1.288	3.394	0.927
H10	1.288	3.394	-0.927
H11	-1.288	-3.394	0.927
H12	-1.288	-3.394	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4634	1.3154	2.4420	2.6229	3.6266	1.0858	2.1897	3.3156	3.3156	4.2601	4.2601
C2	1.4634		2.4420	1.3154	3.6266	2.6229	2.1897	1.0858	4.2601	4.2601	3.3156	3.3156
C3	1.3154	2.4420		3.6395	1.3076	4.8861	2.0770	2.6855	2.0855	2.0855	5.5086	5.5086
C4	2.4420	1.3154	3.6395		4.8861	1.3076	2.6855	2.0770	5.5086	5.5086	2.0855	2.0855
C5	2.6229	3.6266	1.3076	4.8861		6.1581	3.3001	3.6018	1.0834	1.0834	6.7719	6.7719
C6	3.6266	2.6229	4.8861	1.3076	6.1581		3.6018	3.3001	6.7719	6.7719	1.0834	1.0834
H7	1.0858	2.1897	2.0770	2.6855	3.3001	3.6018		3.1314	3.9508	3.9508	4.1672	4.1672
H8	2.1897	1.0858	2.6855	2.0770	3.6018	3.3001	3.1314		4.1672	4.1672	3.9508	3.9508
H9	3.3156	4.2601	2.0855	5.5086	1.0834	6.7719	3.9508	4.1672		1.8544	7.2598	7.4929
H10	3.3156	4.2601	2.0855	5.5086	1.0834	6.7719	3.9508	4.1672	1.8544		7.4929	7.2598
H11	4.2601	3.3156	5.5086	2.0855	6.7719	1.0834	4.1672	3.9508	7.2598	7.4929		1.8544
H12	4.2601	3.3156	5.5086	2.0855	6.7719	1.0834	4.1672	3.9508	7.4929	7.2598	1.8544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.909	C1	C2	H8	117.635
C1	C3	C5	179.282	C2	C1	C3	122.909
C2	C1	H7	117.635	C2	C4	C6	179.282
C3	C1	H7	119.456	C3	C5	H9	121.148
C3	C5	H10	121.148	C4	C2	H8	119.456
C4	C6	H11	121.148	C4	C6	H12	121.148
H9	C5	H10	117.702	H11	C6	H12	117.702

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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