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	hartrees
Energy at 0K	-231.420901
Energy at 298.15K	-231.424761
HF Energy	-230.592905
Nuclear repulsion energy	176.016192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3251	3025	0.00
2	A_g	3230	3005	0.00
3	A_g	2070	1926	0.00
4	A_g	1558	1449	0.00
5	A_g	1449	1349	0.00
6	A_g	1203	1119	0.00
7	A_g	1066	992	0.00
8	A_g	893	831	0.00
9	A_g	542	504	0.00
10	A_g	230	214	0.00
11	A_u	3315	3085	4.87
12	A_u	1047	974	2.37
13	A_u	922	858	38.30
14	A_u	484	450	5.55
15	A_u	306	284	16.66
16	A_u	64	59	0.25
17	B_g	3315	3085	0.00
18	B_g	1049	976	0.00
19	B_g	896	834	0.00
20	B_g	668	621	0.00
21	B_g	293	272	0.00
22	B_u	3258	3031	5.30
23	B_u	3230	3005	12.12
24	B_u	2082	1937	62.17
25	B_u	1519	1414	0.06
26	B_u	1310	1219	14.37
27	B_u	1127	1049	1.23
28	B_u	893	831	114.75
29	B_u	536	498	29.68
30	B_u	120	112	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.332	0.658	0.000
C2	0.332	-0.658	0.000
C3	0.332	1.798	0.000
C4	-0.332	-1.798	0.000
C5	0.997	2.929	0.000
C6	-0.997	-2.929	0.000
H7	-1.415	0.673	0.000
H8	1.415	-0.673	0.000
H9	1.279	3.414	0.925
H10	1.279	3.414	-0.925
H11	-1.279	-3.414	0.925
H12	-1.279	-3.414	-0.925

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4736	1.3189	2.4556	2.6313	3.6482	1.0831	2.1960	3.3233	3.3233	4.2814	4.2814
C2	1.4736		2.4556	1.3189	3.6482	2.6313	2.1960	1.0831	4.2814	4.2814	3.3233	3.3233
C3	1.3189	2.4556		3.6562	1.3124	4.9101	2.0770	2.6981	2.0890	2.0890	5.5326	5.5326
C4	2.4556	1.3189	3.6562		4.9101	1.3124	2.6981	2.0770	5.5326	5.5326	2.0890	2.0890
C5	2.6313	3.6482	1.3124	4.9101		6.1883	3.3021	3.6268	1.0814	1.0814	6.8020	6.8020
C6	3.6482	2.6313	4.9101	1.3124	6.1883		3.6268	3.3021	6.8020	6.8020	1.0814	1.0814
H7	1.0831	2.1960	2.0770	2.6981	3.3021	3.6268		3.1337	3.9524	3.9524	4.1927	4.1927
H8	2.1960	1.0831	2.6981	2.0770	3.6268	3.3021	3.1337		4.1927	4.1927	3.9524	3.9524
H9	3.3233	4.2814	2.0890	5.5326	1.0814	6.8020	3.9524	4.1927		1.8493	7.2910	7.5219
H10	3.3233	4.2814	2.0890	5.5326	1.0814	6.8020	3.9524	4.1927	1.8493		7.5219	7.2910
H11	4.2814	3.3233	5.5326	2.0890	6.8020	1.0814	4.1927	3.9524	7.2910	7.5219		1.8493
H12	4.2814	3.3233	5.5326	2.0890	6.8020	1.0814	4.1927	3.9524	7.5219	7.2910	1.8493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.042	C1	C2	H8	117.581
C1	C3	C5	179.752	C2	C1	C3	123.042
C2	C1	H7	117.581	C2	C4	C6	179.752
C3	C1	H7	119.377	C3	C5	H9	121.236
C3	C5	H10	121.236	C4	C2	H8	119.377
C4	C6	H11	121.236	C4	C6	H12	121.236
H9	C5	H10	117.527	H11	C6	H12	117.527

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

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

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