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	hartrees
Energy at 0K	-231.496544
Energy at 298.15K	-231.500428
HF Energy	-230.648854
Nuclear repulsion energy	176.767426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3216	3008	0.00
2	A_g	3193	2986	0.00
3	A_g	2066	1932	0.00
4	A_g	1543	1443	0.00
5	A_g	1437	1344	0.00
6	A_g	1193	1116	0.00
7	A_g	1058	989	0.00
8	A_g	864	808	0.00
9	A_g	545	510	0.00
10	A_g	228	213	0.00
11	A_u	3275	3062	4.42
12	A_u	1034	967	2.69
13	A_u	906	848	34.14
14	A_u	472	442	5.49
15	A_u	317	297	15.71
16	A_u	65	61	0.19
17	B_g	3275	3062	0.00
18	B_g	1037	969	0.00
19	B_g	901	842	0.00
20	B_g	676	632	0.00
21	B_g	304	284	0.00
22	B_u	3224	3015	5.34
23	B_u	3194	2987	11.41
24	B_u	2079	1945	68.21
25	B_u	1506	1409	0.20
26	B_u	1301	1217	12.42
27	B_u	1124	1051	0.93
28	B_u	863	807	106.04
29	B_u	540	505	26.81
30	B_u	121	113	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.331	0.657	0.000
C2	0.331	-0.657	0.000
C3	0.331	1.789	0.000
C4	-0.331	-1.789	0.000
C5	1.001	2.909	0.000
C6	-1.001	-2.909	0.000
H7	-1.414	0.672	0.000
H8	1.414	-0.672	0.000
H9	1.285	3.392	0.926
H10	1.285	3.392	-0.926
H11	-1.285	-3.392	0.926
H12	-1.285	-3.392	-0.926

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4710	1.3113	2.4462	2.6161	3.6283	1.0835	2.1935	3.3083	3.3083	4.2613	4.2613
C2	1.4710		2.4462	1.3113	3.6283	2.6161	2.1935	1.0835	4.2613	4.2613	3.3083	3.3083
C3	1.3113	2.4462		3.6391	1.3048	4.8832	2.0715	2.6896	2.0820	2.0820	5.5053	5.5053
C4	2.4462	1.3113	3.6391		4.8832	1.3048	2.6896	2.0715	5.5053	5.5053	2.0820	2.0820
C5	2.6161	3.6283	1.3048	4.8832		6.1524	3.2914	3.6051	1.0820	1.0820	6.7659	6.7659
C6	3.6283	2.6161	4.8832	1.3048	6.1524		3.6051	3.2914	6.7659	6.7659	1.0820	1.0820
H7	1.0835	2.1935	2.0715	2.6896	3.2914	3.6051		3.1317	3.9414	3.9414	4.1702	4.1702
H8	2.1935	1.0835	2.6896	2.0715	3.6051	3.2914	3.1317		4.1702	4.1702	3.9414	3.9414
H9	3.3083	4.2613	2.0820	5.5053	1.0820	6.7659	3.9414	4.1702		1.8515	7.2536	7.4862
H10	3.3083	4.2613	2.0820	5.5053	1.0820	6.7659	3.9414	4.1702	1.8515		7.4862	7.2536
H11	4.2613	3.3083	5.5053	2.0820	6.7659	1.0820	4.1702	3.9414	7.2536	7.4862		1.8515
H12	4.2613	3.3083	5.5053	2.0820	6.7659	1.0820	4.1702	3.9414	7.4862	7.2536	1.8515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.996	C1	C2	H8	117.537
C1	C3	C5	179.384	C2	C1	C3	122.996
C2	C1	H7	117.537	C2	C4	C6	179.384
C3	C1	H7	119.468	C3	C5	H9	121.174
C3	C5	H10	121.174	C4	C2	H8	119.468
C4	C6	H11	121.174	C4	C6	H12	121.174
H9	C5	H10	117.650	H11	C6	H12	117.650

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

using model chemistry: MP3/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: MP3/TZVP

States and conformations

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