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	hartrees
Energy at 0K	-231.055793
Energy at 298.15K	-231.059662
HF Energy	-230.488663
Nuclear repulsion energy	174.431035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3159	3159	0.00
2	A_g	3154	3154	0.00
3	A_g	2044	2044	0.00
4	A_g	1557	1557	0.00
5	A_g	1459	1459	0.00
6	A_g	1204	1204	0.00
7	A_g	1052	1052	0.00
8	A_g	946	946	0.00
9	A_g	535	535	0.00
10	A_g	219	219	0.00
11	A_u	3226	3226	21.54
12	A_u	1084	1084	0.01
13	A_u	934	934	38.31
14	A_u	492	492	5.29
15	A_u	299	299	11.99
16	A_u	70	70	0.15
17	B_g	3226	3226	0.00
18	B_g	1085	1085	0.00
19	B_g	922	922	0.00
20	B_g	685	685	0.00
21	B_g	284	284	0.00
22	B_u	3165	3165	15.21
23	B_u	3154	3154	20.55
24	B_u	2057	2057	28.93
25	B_u	1535	1535	0.22
26	B_u	1337	1337	4.47
27	B_u	1119	1119	1.30
28	B_u	947	947	117.21
29	B_u	525	525	20.38
30	B_u	117	117	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.332	0.664	0.000
C2	0.332	-0.664	0.000
C3	0.332	1.816	0.000
C4	-0.332	-1.816	0.000
C5	1.000	2.959	0.000
C6	-1.000	-2.959	0.000
H7	-1.426	0.671	0.000
H8	1.426	-0.671	0.000
H9	1.291	3.458	0.926
H10	1.291	3.458	-0.926
H11	-1.291	-3.458	0.926
H12	-1.291	-3.458	-0.926

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4857	1.3300	2.4808	2.6533	3.6843	1.0933	2.2076	3.3607	3.3607	4.3322	4.3322
C2	1.4857		2.4808	1.3300	3.6843	2.6533	2.2076	1.0933	4.3322	4.3322	3.3607	3.3607
C3	1.3300	2.4808		3.6932	1.3233	4.9578	2.0982	2.7171	2.1141	2.1141	5.5955	5.5955
C4	2.4808	1.3300	3.6932		4.9578	1.3233	2.7171	2.0982	5.5955	5.5955	2.1141	2.1141
C5	2.6533	3.6843	1.3233	4.9578		6.2467	3.3345	3.6547	1.0909	1.0909	6.8760	6.8760
C6	3.6843	2.6533	4.9578	1.3233	6.2467		3.6547	3.3345	6.8760	6.8760	1.0909	1.0909
H7	1.0933	2.2076	2.0982	2.7171	3.3345	3.6547		3.1513	4.0002	4.0002	4.2335	4.2335
H8	2.2076	1.0933	2.7171	2.0982	3.6547	3.3345	3.1513		4.2335	4.2335	4.0002	4.0002
H9	3.3607	4.3322	2.1141	5.5955	1.0909	6.8760	4.0002	4.2335		1.8511	7.3818	7.6104
H10	3.3607	4.3322	2.1141	5.5955	1.0909	6.8760	4.0002	4.2335	1.8511		7.6104	7.3818
H11	4.3322	3.3607	5.5955	2.1141	6.8760	1.0909	4.2335	4.0002	7.3818	7.6104		1.8511
H12	4.3322	3.3607	5.5955	2.1141	6.8760	1.0909	4.2335	4.0002	7.6104	7.3818	1.8511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.446	C1	C2	H8	116.921
C1	C3	C5	179.674	C2	C1	C3	123.446
C2	C1	H7	116.921	C2	C4	C6	179.674
C3	C1	H7	119.634	C3	C5	H9	121.957
C3	C5	H10	121.957	C4	C2	H8	119.634
C4	C6	H11	121.957	C4	C6	H12	121.957
H9	C5	H10	116.085	H11	C6	H12	116.085

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

using model chemistry: MP3=FULL/6-31G

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/6-31G

States and conformations

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