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	hartrees
Energy at 0K	-37.373011
Energy at 298.15K	-37.376827
HF Energy	-37.373011
Nuclear repulsion energy	88.519995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3195	3195	0.00
2	A_g	3157	3157	0.00
3	A_g	2066	2066	0.00
4	A_g	1515	1515	0.00
5	A_g	1394	1394	0.00
6	A_g	1177	1177	0.00
7	A_g	1051	1051	0.00
8	A_g	848	848	0.00
9	A_g	534	534	0.00
10	A_g	210	210	0.00
11	A_u	3235	3235	17.32
12	A_u	987	987	1.01
13	A_u	945	945	59.29
14	A_u	482	482	5.91
15	A_u	340	340	14.23
16	A_u	84	84	0.54
17	B_g	3235	3235	0.00
18	B_g	992	992	0.00
19	B_g	910	910	0.00
20	B_g	660	660	0.00
21	B_g	310	310	0.00
22	B_u	3201	3201	9.69
23	B_u	3157	3157	46.59
24	B_u	2076	2076	132.49
25	B_u	1461	1461	0.18
26	B_u	1257	1257	16.20
27	B_u	1105	1105	2.08
28	B_u	849	849	165.81
29	B_u	532	532	26.20
30	B_u	112	112	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	-0.340	0.662	0.000
C2	0.340	-0.662	0.000
C3	0.340	1.815	0.000
C4	-0.340	-1.815	0.000
C5	1.050	2.952	0.000
C6	-1.050	-2.952	0.000
H7	-1.433	0.673	0.000
H8	1.433	-0.673	0.000
H9	1.341	3.431	0.941
H10	1.341	3.431	-0.941
H11	-1.341	-3.431	0.941
H12	-1.341	-3.431	-0.941

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4884	1.3391	2.4770	2.6791	3.6829	1.0932	2.2200	3.3736	3.3736	4.3173	4.3173
C2	1.4884		2.4770	1.3391	3.6829	2.6791	2.2200	1.0932	4.3173	4.3173	3.3736	3.3736
C3	1.3391	2.4770		3.6935	1.3402	4.9658	2.1095	2.7178	2.1209	2.1209	5.5888	5.5888
C4	2.4770	1.3391	3.6935		4.9658	1.3402	2.7178	2.1095	5.5888	5.5888	2.1209	2.1209
C5	2.6791	3.6829	1.3402	4.9658		6.2664	3.3705	3.6454	1.0950	1.0950	6.8809	6.8809
C6	3.6829	2.6791	4.9658	1.3402	6.2664		3.6454	3.3705	6.8809	6.8809	1.0950	1.0950
H7	1.0932	2.2200	2.1095	2.7178	3.3705	3.6454		3.1672	4.0236	4.0236	4.2116	4.2116
H8	2.2200	1.0932	2.7178	2.1095	3.6454	3.3705	3.1672		4.2116	4.2116	4.0236	4.0236
H9	3.3736	4.3173	2.1209	5.5888	1.0950	6.8809	4.0236	4.2116		1.8813	7.3678	7.6042
H10	3.3736	4.3173	2.1209	5.5888	1.0950	6.8809	4.0236	4.2116	1.8813		7.6042	7.3678
H11	4.3173	3.3736	5.5888	2.1209	6.8809	1.0950	4.2116	4.0236	7.3678	7.6042		1.8813
H12	4.3173	3.3736	5.5888	2.1209	6.8809	1.0950	4.2116	4.0236	7.6042	7.3678	1.8813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.241	C1	C2	H8	117.804
C1	C3	C5	178.577	C2	C1	C3	122.241
C2	C1	H7	117.804	C2	C4	C6	178.577
C3	C1	H7	119.955	C3	C5	H9	120.794
C3	C5	H10	120.794	C4	C2	H8	119.955
C4	C6	H11	120.794	C4	C6	H12	120.794
H9	C5	H10	118.408	H11	C6	H12	118.408

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

using model chemistry: wB97X-D/CEP-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	-0.207
2	C	-0.207
3	C	-0.235
4	C	-0.235
5	C	-0.279
6	C	-0.279
7	H	0.312
8	H	0.312
9	H	0.205
10	H	0.205
11	H	0.205
12	H	0.205

	x	y	z
x	8.700	6.637	0.000
y	6.637	20.087	0.000
z	0.000	0.000	4.837

<r²>	194.008
(<r²>)^1/2	13.929

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

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

States and conformations

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