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	hartrees
Energy at 0K	-231.436830
Energy at 298.15K	-231.440831
HF Energy	-230.583909
Nuclear repulsion energy	176.424807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3258	3258	0.00
2	A_g	3237	3237	0.00
3	A_g	2092	2092	0.00
4	A_g	1570	1570	0.00
5	A_g	1458	1458	0.00
6	A_g	1208	1208	0.00
7	A_g	1074	1074	0.00
8	A_g	902	902	0.00
9	A_g	547	547	0.00
10	A_g	233	233	0.00
11	A_u	3322	3322	9.00
12	A_u	1055	1055	0.90
13	A_u	938	938	30.79
14	A_u	492	492	4.25
15	A_u	344	344	8.54
16	A_u	75	75	0.19
17	B_g	3322	3322	0.00
18	B_g	1057	1057	0.00
19	B_g	909	909	0.00
20	B_g	681	681	0.00
21	B_g	323	323	0.00
22	B_u	3264	3264	8.59
23	B_u	3237	3237	14.08
24	B_u	2105	2105	40.39
25	B_u	1530	1530	0.76
26	B_u	1317	1317	12.50
27	B_u	1135	1135	0.57
28	B_u	902	902	93.65
29	B_u	545	545	19.09
30	B_u	122	122	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	-0.331	0.657	0.000
C2	0.331	-0.657	0.000
C3	0.331	1.794	0.000
C4	-0.331	-1.794	0.000
C5	0.992	2.923	0.000
C6	-0.992	-2.923	0.000
H7	-1.412	0.671	0.000
H8	1.412	-0.671	0.000
H9	1.275	3.409	0.922
H10	1.275	3.409	-0.922
H11	-1.275	-3.409	0.922
H12	-1.275	-3.409	-0.922

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4708	1.3153	2.4510	2.6235	3.6403	1.0818	2.1911	3.3168	3.3168	4.2746	4.2746
C2	1.4708		2.4510	1.3153	3.6403	2.6235	2.1911	1.0818	4.2746	4.2746	3.3168	3.3168
C3	1.3153	2.4510		3.6486	1.3082	4.8988	2.0733	2.6920	2.0856	2.0856	5.5225	5.5225
C4	2.4510	1.3153	3.6486		4.8988	1.3082	2.6920	2.0733	5.5225	5.5225	2.0856	2.0856
C5	2.6235	3.6403	1.3082	4.8988		6.1730	3.2939	3.6184	1.0802	1.0802	6.7881	6.7881
C6	3.6403	2.6235	4.8988	1.3082	6.1730		3.6184	3.2939	6.7881	6.7881	1.0802	1.0802
H7	1.0818	2.1911	2.0733	2.6920	3.2939	3.6184		3.1271	3.9456	3.9456	4.1849	4.1849
H8	2.1911	1.0818	2.6920	2.0733	3.6184	3.2939	3.1271		4.1849	4.1849	3.9456	3.9456
H9	3.3168	4.2746	2.0856	5.5225	1.0802	6.7881	3.9456	4.1849		1.8444	7.2788	7.5088
H10	3.3168	4.2746	2.0856	5.5225	1.0802	6.7881	3.9456	4.1849	1.8444		7.5088	7.2788
H11	4.2746	3.3168	5.5225	2.0856	6.7881	1.0802	4.1849	3.9456	7.2788	7.5088		1.8444
H12	4.2746	3.3168	5.5225	2.0856	6.7881	1.0802	4.1849	3.9456	7.5088	7.2788	1.8444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.118	C1	C2	H8	117.458
C1	C3	C5	179.808	C2	C1	C3	123.118
C2	C1	H7	117.458	C2	C4	C6	179.808
C3	C1	H7	119.424	C3	C5	H9	121.380
C3	C5	H10	121.380	C4	C2	H8	119.424
C4	C6	H11	121.380	C4	C6	H12	121.380
H9	C5	H10	117.239	H11	C6	H12	117.239

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)