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	hartrees
Energy at 0K	-229.863458
Energy at 298.15K	-229.867304
HF Energy	-229.287965
Nuclear repulsion energy	174.973160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3127	2991	0.00
2	A_g	3117	2982	0.00
3	A_g	2021	1933	0.00
4	A_g	1552	1485	0.00
5	A_g	1451	1388	0.00
6	A_g	1173	1122	0.00
7	A_g	1027	982	0.00
8	A_g	941	900	0.00
9	A_g	533	510	0.00
10	A_g	214	205	0.00
11	A_u	3183	3045	12.95
12	A_u	1093	1045	0.19
13	A_u	932	892	40.48
14	A_u	489	467	5.61
15	A_u	300	287	12.92
16	A_u	71	68	0.25
17	B_g	3183	3045	0.00
18	B_g	1094	1046	0.00
19	B_g	918	878	0.00
20	B_g	682	652	0.00
21	B_g	281	269	0.00
22	B_u	3135	2998	8.97
23	B_u	3118	2982	12.85
24	B_u	2038	1949	9.36
25	B_u	1539	1472	0.32
26	B_u	1342	1283	2.33
27	B_u	1107	1059	0.94
28	B_u	942	901	108.75
29	B_u	524	501	19.11
30	B_u	116	111	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.333	0.666	0.000
C2	0.333	-0.666	0.000
C3	0.333	1.809	0.000
C4	-0.333	-1.809	0.000
C5	1.001	2.944	0.000
C6	-1.001	-2.944	0.000
H7	-1.426	0.672	0.000
H8	1.426	-0.672	0.000
H9	1.293	3.441	0.926
H10	1.293	3.441	-0.926
H11	-1.293	-3.441	0.926
H12	-1.293	-3.441	-0.926

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4899	1.3233	2.4752	2.6403	3.6716	1.0926	2.2105	3.3469	3.3469	4.3181	4.3181
C2	1.4899		2.4752	1.3233	3.6716	2.6403	2.2105	1.0926	4.3181	4.3181	3.3469	3.3469
C3	1.3233	2.4752		3.6790	1.3171	4.9371	2.0951	2.7108	2.1074	2.1074	5.5735	5.5735
C4	2.4752	1.3233	3.6790		4.9371	1.3171	2.7108	2.0951	5.5735	5.5735	2.1074	2.1074
C5	2.6403	3.6716	1.3171	4.9371		6.2197	3.3250	3.6410	1.0907	1.0907	6.8476	6.8476
C6	3.6716	2.6403	4.9371	1.3171	6.2197		3.6410	3.3250	6.8476	6.8476	1.0907	1.0907
H7	1.0926	2.2105	2.0951	2.7108	3.3250	3.6410		3.1529	3.9898	3.9898	4.2178	4.2178
H8	2.2105	1.0926	2.7108	2.0951	3.6410	3.3250	3.1529		4.2178	4.2178	3.9898	3.9898
H9	3.3469	4.3181	2.1074	5.5735	1.0907	6.8476	3.9898	4.2178		1.8526	7.3514	7.5812
H10	3.3469	4.3181	2.1074	5.5735	1.0907	6.8476	3.9898	4.2178	1.8526		7.5812	7.3514
H11	4.3181	3.3469	5.5735	2.1074	6.8476	1.0907	4.2178	3.9898	7.3514	7.5812		1.8526
H12	4.3181	3.3469	5.5735	2.1074	6.8476	1.0907	4.2178	3.9898	7.5812	7.3514	1.8526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.141	C1	C2	H8	116.892
C1	C3	C5	179.799	C2	C1	C3	123.141
C2	C1	H7	116.892	C2	C4	C6	179.799
C3	C1	H7	119.968	C3	C5	H9	121.870
C3	C5	H10	121.870	C4	C2	H8	119.968
C4	C6	H11	121.870	C4	C6	H12	121.870
H9	C5	H10	116.260	H11	C6	H12	116.260

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

using model chemistry: CCD/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: CCD/3-21G*

States and conformations

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