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	hartrees
Energy at 0K	-232.042388
Energy at 298.15K	-232.046414
HF Energy	-232.042388
Nuclear repulsion energy	176.575867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3198	3198	0.00
2	A_g	3169	3169	0.00
3	A_g	2090	2090	0.00
4	A_g	1533	1533	0.00
5	A_g	1413	1413	0.00
6	A_g	1181	1181	0.00
7	A_g	1058	1058	0.00
8	A_g	892	892	0.00
9	A_g	547	547	0.00
10	A_g	236	236	0.00
11	A_u	3252	3252	6.12
12	A_u	1029	1029	0.15
13	A_u	925	925	34.57
14	A_u	483	483	2.96
15	A_u	367	367	10.64
16	A_u	81	81	0.24
17	B_g	3252	3252	0.00
18	B_g	1031	1031	0.00
19	B_g	898	898	0.00
20	B_g	679	679	0.00
21	B_g	337	337	0.00
22	B_u	3205	3205	8.35
23	B_u	3169	3169	16.60
24	B_u	2103	2103	117.76
25	B_u	1483	1483	0.17
26	B_u	1276	1276	13.93
27	B_u	1127	1127	1.11
28	B_u	893	893	110.03
29	B_u	558	558	24.35
30	B_u	123	123	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.328	0.657	0.000
C2	0.328	-0.657	0.000
C3	0.328	1.794	0.000
C4	-0.328	-1.794	0.000
C5	0.982	2.921	0.000
C6	-0.982	-2.921	0.000
H7	-1.415	0.675	0.000
H8	1.415	-0.675	0.000
H9	1.264	3.410	0.929
H10	1.264	3.410	-0.929
H11	-1.264	-3.410	0.929
H12	-1.264	-3.410	-0.929

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4692	1.3118	2.4513	2.6154	3.6381	1.0878	2.1940	3.3125	3.3125	4.2761	4.2761
C2	1.4692		2.4513	1.3118	3.6381	2.6154	2.1940	1.0878	4.2761	4.2761	3.3125	3.3125
C3	1.3118	2.4513		3.6471	1.3036	4.8937	2.0713	2.6977	2.0860	2.0860	5.5207	5.5207
C4	2.4513	1.3118	3.6471		4.8937	1.3036	2.6977	2.0713	5.5207	5.5207	2.0860	2.0860
C5	2.6154	3.6381	1.3036	4.8937		6.1639	3.2854	3.6222	1.0869	1.0869	6.7819	6.7819
C6	3.6381	2.6154	4.8937	1.3036	6.1639		3.6222	3.2854	6.7819	6.7819	1.0869	1.0869
H7	1.0878	2.1940	2.0713	2.6977	3.2854	3.6222		3.1361	3.9398	3.9398	4.1921	4.1921
H8	2.1940	1.0878	2.6977	2.0713	3.6222	3.2854	3.1361		4.1921	4.1921	3.9398	3.9398
H9	3.3125	4.2761	2.0860	5.5207	1.0869	6.7819	3.9398	4.1921		1.8579	7.2736	7.5071
H10	3.3125	4.2761	2.0860	5.5207	1.0869	6.7819	3.9398	4.1921	1.8579		7.5071	7.2736
H11	4.2761	3.3125	5.5207	2.0860	6.7819	1.0869	4.1921	3.9398	7.2736	7.5071		1.8579
H12	4.2761	3.3125	5.5207	2.0860	6.7819	1.0869	4.1921	3.9398	7.5071	7.2736	1.8579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.533	C1	C2	H8	117.410
C1	C3	C5	179.840	C2	C1	C3	123.533
C2	C1	H7	117.410	C2	C4	C6	179.840
C3	C1	H7	119.056	C3	C5	H9	121.272
C3	C5	H10	121.272	C4	C2	H8	119.056
C4	C6	H11	121.272	C4	C6	H12	121.272
H9	C5	H10	117.456	H11	C6	H12	117.456

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	-0.253
2	C	-0.253
3	C	0.248
4	C	0.248
5	C	-0.451
6	C	-0.451
7	H	0.152
8	H	0.152
9	H	0.152
10	H	0.152
11	H	0.152
12	H	0.152

	x	y	z
x	7.789	6.206	0.000
y	6.206	19.090	0.000
z	0.000	0.000	4.936

<r²>	242.427
(<r²>)^1/2	15.570

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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