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	hartrees
Energy at 0K	-229.854851
Energy at 298.15K	-229.858752
HF Energy	-229.289318
Nuclear repulsion energy	175.420028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3163	3163	0.00
2	A_g	3151	3151	0.00
3	A_g	2042	2042	0.00
4	A_g	1565	1565	0.00
5	A_g	1462	1462	0.00
6	A_g	1187	1187	0.00
7	A_g	1037	1037	0.00
8	A_g	946	946	0.00
9	A_g	541	541	0.00
10	A_g	218	218	0.00
11	A_u	3218	3218	11.16
12	A_u	1101	1101	0.27
13	A_u	944	944	42.98
14	A_u	494	494	6.46
15	A_u	304	304	13.39
16	A_u	71	71	0.23
17	B_g	3218	3218	0.00
18	B_g	1102	1102	0.00
19	B_g	926	926	0.00
20	B_g	692	692	0.00
21	B_g	287	287	0.00
22	B_u	3170	3170	8.62
23	B_u	3152	3152	10.48
24	B_u	2060	2060	28.48
25	B_u	1551	1551	0.28
26	B_u	1350	1350	3.84
27	B_u	1124	1124	1.35
28	B_u	946	946	117.81
29	B_u	533	533	21.02
30	B_u	117	117	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.333	0.665	0.000
C2	0.333	-0.665	0.000
C3	0.333	1.804	0.000
C4	-0.333	-1.804	0.000
C5	1.001	2.935	0.000
C6	-1.001	-2.935	0.000
H7	-1.423	0.672	0.000
H8	1.423	-0.672	0.000
H9	1.292	3.430	0.924
H10	1.292	3.430	-0.924
H11	-1.292	-3.430	0.924
H12	-1.292	-3.430	-0.924

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4881	1.3197	2.4696	2.6328	3.6618	1.0898	2.2074	3.3379	3.3379	4.3067	4.3067
C2	1.4881		2.4696	1.3197	3.6618	2.6328	2.2074	1.0898	4.3067	4.3067	3.3379	3.3379
C3	1.3197	2.4696		3.6697	1.3131	4.9236	2.0897	2.7054	2.1017	2.1017	5.5586	5.5586
C4	2.4696	1.3197	3.6697		4.9236	1.3131	2.7054	2.0897	5.5586	5.5586	2.1017	2.1017
C5	2.6328	3.6618	1.3131	4.9236		6.2021	3.3161	3.6317	1.0881	1.0881	6.8287	6.8287
C6	3.6618	2.6328	4.9236	1.3131	6.2021		3.6317	3.3161	6.8287	6.8287	1.0881	1.0881
H7	1.0898	2.2074	2.0897	2.7054	3.3161	3.6317		3.1473	3.9794	3.9794	4.2071	4.2071
H8	2.2074	1.0898	2.7054	2.0897	3.6317	3.3161	3.1473		4.2071	4.2071	3.9794	3.9794
H9	3.3379	4.3067	2.1017	5.5586	1.0881	6.8287	3.9794	4.2071		1.8480	7.3313	7.5607
H10	3.3379	4.3067	2.1017	5.5586	1.0881	6.8287	3.9794	4.2071	1.8480		7.5607	7.3313
H11	4.3067	3.3379	5.5586	2.1017	6.8287	1.0881	4.2071	3.9794	7.3313	7.5607		1.8480
H12	4.3067	3.3379	5.5586	2.1017	6.8287	1.0881	4.2071	3.9794	7.5607	7.3313	1.8480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.064	C1	C2	H8	116.951
C1	C3	C5	179.784	C2	C1	C3	123.064
C2	C1	H7	116.951	C2	C4	C6	179.784
C3	C1	H7	119.985	C3	C5	H9	121.878
C3	C5	H10	121.878	C4	C2	H8	119.985
C4	C6	H11	121.878	C4	C6	H12	121.878
H9	C5	H10	116.245	H11	C6	H12	116.245

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

using model chemistry: MP3=FULL/3-21G*

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/3-21G*

States and conformations

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