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	hartrees
Energy at 0K	-231.493075
Energy at 298.15K	-231.497071
HF Energy	-230.600470
Nuclear repulsion energy	176.606231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3210	3031	0.00
2	A_g	3190	3013	0.00
3	A_g	2042	1929	0.00
4	A_g	1508	1424	0.00
5	A_g	1407	1329	0.00
6	A_g	1182	1116	0.00
7	A_g	1040	982	0.00
8	A_g	884	835	0.00
9	A_g	541	511	0.00
10	A_g	231	218	0.00
11	A_u	3278	3096	0.52
12	A_u	1020	964	0.54
13	A_u	939	887	29.71
14	A_u	495	467	3.56
15	A_u	357	338	7.95
16	A_u	82	77	0.42
17	B_g	3278	3096	0.00
18	B_g	1022	965	0.00
19	B_g	902	852	0.00
20	B_g	685	647	0.00
21	B_g	325	307	0.00
22	B_u	3217	3039	4.12
23	B_u	3190	3013	3.65
24	B_u	2059	1945	36.00
25	B_u	1470	1389	0.60
26	B_u	1268	1198	7.63
27	B_u	1106	1045	1.09
28	B_u	885	835	91.39
29	B_u	545	515	21.40
30	B_u	120	113	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.330	0.653	0.000
C2	0.330	-0.653	0.000
C3	0.330	1.791	0.000
C4	-0.330	-1.791	0.000
C5	0.993	2.916	0.000
C6	-0.993	-2.916	0.000
H7	-1.416	0.666	0.000
H8	1.416	-0.666	0.000
H9	1.278	3.402	0.927
H10	1.278	3.402	-0.927
H11	-1.278	-3.402	0.927
H12	-1.278	-3.402	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4635	1.3149	2.4440	2.6212	3.6304	1.0861	2.1879	3.3165	3.3165	4.2663	4.2663
C2	1.4635		2.4440	1.3149	3.6304	2.6212	2.1879	1.0861	4.2663	4.2663	3.3165	3.3165
C3	1.3149	2.4440		3.6417	1.3064	4.8892	2.0766	2.6859	2.0866	2.0866	5.5142	5.5142
C4	2.4440	1.3149	3.6417		4.8892	1.3064	2.6859	2.0766	5.5142	5.5142	2.0866	2.0866
C5	2.6212	3.6304	1.3064	4.8892		6.1611	3.2966	3.6066	1.0843	1.0843	6.7774	6.7774
C6	3.6304	2.6212	4.8892	1.3064	6.1611		3.6066	3.2966	6.7774	6.7774	1.0843	1.0843
H7	1.0861	2.1879	2.0766	2.6859	3.2966	3.6066		3.1290	3.9500	3.9500	4.1740	4.1740
H8	2.1879	1.0861	2.6859	2.0766	3.6066	3.2966	3.1290		4.1740	4.1740	3.9500	3.9500
H9	3.3165	4.2663	2.0866	5.5142	1.0843	6.7774	3.9500	4.1740		1.8531	7.2681	7.5006
H10	3.3165	4.2663	2.0866	5.5142	1.0843	6.7774	3.9500	4.1740	1.8531		7.5006	7.2681
H11	4.2663	3.3165	5.5142	2.0866	6.7774	1.0843	4.1740	3.9500	7.2681	7.5006		1.8531
H12	4.2663	3.3165	5.5142	2.0866	6.7774	1.0843	4.1740	3.9500	7.5006	7.2681	1.8531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.106	C1	C2	H8	117.450
C1	C3	C5	179.577	C2	C1	C3	123.106
C2	C1	H7	117.450	C2	C4	C6	179.577
C3	C1	H7	119.444	C3	C5	H9	121.294
C3	C5	H10	121.294	C4	C2	H8	119.444
C4	C6	H11	121.294	C4	C6	H12	121.294
H9	C5	H10	117.412	H11	C6	H12	117.412

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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