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	hartrees
Energy at 0K	-231.550725
Energy at 298.15K	-231.554692
HF Energy	-230.616417
Nuclear repulsion energy	176.111087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3194	3194	0.00
2	A_g	3168	3168	0.00
3	A_g	2064	2064	0.00
4	A_g	1537	1537	0.00
5	A_g	1430	1430	0.00
6	A_g	1190	1190	0.00
7	A_g	1057	1057	0.00
8	A_g	883	883	0.00
9	A_g	545	545	0.00
10	A_g	231	231	0.00
11	A_u	3250	3250	5.88
12	A_u	1040	1040	0.32
13	A_u	921	921	39.09
14	A_u	487	487	4.92
15	A_u	344	344	14.40
16	A_u	74	74	0.36
17	B_g	3250	3250	0.00
18	B_g	1042	1042	0.00
19	B_g	903	903	0.00
20	B_g	681	681	0.00
21	B_g	320	320	0.00
22	B_u	3201	3201	6.47
23	B_u	3169	3169	9.38
24	B_u	2077	2077	59.96
25	B_u	1494	1494	0.79
26	B_u	1299	1299	7.59
27	B_u	1117	1117	0.95
28	B_u	884	884	113.58
29	B_u	546	546	27.22
30	B_u	122	122	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.331	0.659	0.000
C2	0.331	-0.659	0.000
C3	0.331	1.796	0.000
C4	-0.331	-1.796	0.000
C5	0.996	2.924	0.000
C6	-0.996	-2.924	0.000
H7	-1.419	0.673	0.000
H8	1.419	-0.673	0.000
H9	1.281	3.412	0.928
H10	1.281	3.412	-0.928
H11	-1.281	-3.412	0.928
H12	-1.281	-3.412	-0.928

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4748	1.3161	2.4551	2.6255	3.6443	1.0879	2.1993	3.3224	3.3224	4.2817	4.2817
C2	1.4748		2.4551	1.3161	3.6443	2.6255	2.1993	1.0879	4.2817	4.2817	3.3224	3.3224
C3	1.3161	2.4551		3.6530	1.3094	4.9036	2.0795	2.6982	2.0912	2.0912	5.5302	5.5302
C4	2.4551	1.3161	3.6530		4.9036	1.3094	2.6982	2.0795	5.5302	5.5302	2.0912	2.0912
C5	2.6255	3.6443	1.3094	4.9036		6.1785	3.3015	3.6221	1.0861	1.0861	6.7964	6.7964
C6	3.6443	2.6255	4.9036	1.3094	6.1785		3.6221	3.3015	6.7964	6.7964	1.0861	1.0861
H7	1.0879	2.1993	2.0795	2.6982	3.3015	3.6221		3.1409	3.9562	3.9562	4.1910	4.1910
H8	2.1993	1.0879	2.6982	2.0795	3.6221	3.3015	3.1409		4.1910	4.1910	3.9562	3.9562
H9	3.3224	4.2817	2.0912	5.5302	1.0861	6.7964	3.9562	4.1910		1.8555	7.2886	7.5211
H10	3.3224	4.2817	2.0912	5.5302	1.0861	6.7964	3.9562	4.1910	1.8555		7.5211	7.2886
H11	4.2817	3.3224	5.5302	2.0912	6.7964	1.0861	4.1910	3.9562	7.2886	7.5211		1.8555
H12	4.2817	3.3224	5.5302	2.0912	6.7964	1.0861	4.1910	3.9562	7.5211	7.2886	1.8555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.103	C1	C2	H8	117.429
C1	C3	C5	179.700	C2	C1	C3	123.103
C2	C1	H7	117.429	C2	C4	C6	179.700
C3	C1	H7	119.468	C3	C5	H9	121.326
C3	C5	H10	121.326	C4	C2	H8	119.468
C4	C6	H11	121.326	C4	C6	H12	121.326
H9	C5	H10	117.347	H11	C6	H12	117.347

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

using model chemistry: MP3=FULL/6-311G*

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/6-311G*

States and conformations

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