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	hartrees
Energy at 0K	-231.412156
Energy at 298.15K	-231.416006
HF Energy	-230.592519
Nuclear repulsion energy	176.054333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3230	3033	0.00
2	A_g	3215	3019	0.00
3	A_g	2033	1909	0.00
4	A_g	1534	1440	0.00
5	A_g	1431	1344	0.00
6	A_g	1195	1122	0.00
7	A_g	1055	990	0.00
8	A_g	884	830	0.00
9	A_g	539	506	0.00
10	A_g	230	216	0.00
11	A_u	3307	3106	1.91
12	A_u	1034	971	1.25
13	A_u	920	864	40.12
14	A_u	486	456	5.98
15	A_u	308	289	16.84
16	A_u	68	64	0.40
17	B_g	3307	3106	0.00
18	B_g	1036	973	0.00
19	B_g	887	833	0.00
20	B_g	668	627	0.00
21	B_g	291	273	0.00
22	B_u	3237	3040	3.47
23	B_u	3215	3020	11.64
24	B_u	2048	1923	48.25
25	B_u	1502	1410	0.27
26	B_u	1290	1212	10.64
27	B_u	1109	1042	2.42
28	B_u	885	831	121.05
29	B_u	537	504	30.65
30	B_u	120	113	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	-0.331	0.653	0.000
C2	0.331	-0.653	0.000
C3	0.331	1.796	0.000
C4	-0.331	-1.796	0.000
C5	0.995	2.929	0.000
C6	-0.995	-2.929	0.000
H7	-1.416	0.667	0.000
H8	1.416	-0.667	0.000
H9	1.278	3.414	0.926
H10	1.278	3.414	-0.926
H11	-1.278	-3.414	0.926
H12	-1.278	-3.414	-0.926

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4647	1.3212	2.4490	2.6347	3.6434	1.0847	2.1901	3.3268	3.3268	4.2768	4.2768
C2	1.4647		2.4490	1.3212	3.6434	2.6347	2.1901	1.0847	4.2768	4.2768	3.3268	3.3268
C3	1.3212	2.4490		3.6525	1.3135	4.9080	2.0803	2.6914	2.0903	2.0903	5.5306	5.5306
C4	2.4490	1.3212	3.6525		4.9080	1.3135	2.6914	2.0803	5.5306	5.5306	2.0903	2.0903
C5	2.6347	3.6434	1.3135	4.9080		6.1877	3.3063	3.6211	1.0821	1.0821	6.8014	6.8014
C6	3.6434	2.6347	4.9080	1.3135	6.1877		3.6211	3.3063	6.8014	6.8014	1.0821	1.0821
H7	1.0847	2.1901	2.0803	2.6914	3.3063	3.6211		3.1307	3.9568	3.9568	4.1870	4.1870
H8	2.1901	1.0847	2.6914	2.0803	3.6211	3.3063	3.1307		4.1870	4.1870	3.9568	3.9568
H9	3.3268	4.2768	2.0903	5.5306	1.0821	6.8014	3.9568	4.1870		1.8510	7.2901	7.5215
H10	3.3268	4.2768	2.0903	5.5306	1.0821	6.8014	3.9568	4.1870	1.8510		7.5215	7.2901
H11	4.2768	3.3268	5.5306	2.0903	6.8014	1.0821	4.1870	3.9568	7.2901	7.5215		1.8510
H12	4.2768	3.3268	5.5306	2.0903	6.8014	1.0821	4.1870	3.9568	7.5215	7.2901	1.8510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.977	C1	C2	H8	117.658
C1	C3	C5	179.754	C2	C1	C3	122.977
C2	C1	H7	117.658	C2	C4	C6	179.754
C3	C1	H7	119.365	C3	C5	H9	121.209
C3	C5	H10	121.209	C4	C2	H8	119.365
C4	C6	H11	121.209	C4	C6	H12	121.209
H9	C5	H10	117.581	H11	C6	H12	117.581

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

using model chemistry: MP2=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: MP2=FULL/6-31+G**

States and conformations

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