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	hartrees
Energy at 0K	-231.847470
Energy at 298.15K	-231.851468
HF Energy	-231.596027
Nuclear repulsion energy	176.131470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3187	3025	0.00
2	A_g	3169	3008	0.00
3	A_g	2045	1941	0.00
4	A_g	1535	1457	0.00
5	A_g	1433	1361	0.00
6	A_g	1191	1131	0.00
7	A_g	1057	1003	0.00
8	A_g	886	841	0.00
9	A_g	542	514	0.00
10	A_g	236	224	0.00
11	A_u	3241	3077	8.89
12	A_u	1040	988	0.07
13	A_u	935	888	31.90
14	A_u	493	468	3.41
15	A_u	359	340	8.18
16	A_u	84	80	0.33
17	B_g	3241	3077	0.00
18	B_g	1042	989	0.00
19	B_g	902	856	0.00
20	B_g	681	646	0.00
21	B_g	327	311	0.00
22	B_u	3195	3032	8.13
23	B_u	3169	3008	22.44
24	B_u	2065	1960	66.16
25	B_u	1500	1424	1.17
26	B_u	1298	1232	12.06
27	B_u	1122	1065	2.05
28	B_u	887	842	103.89
29	B_u	551	523	20.88
30	B_u	124	117	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.328	0.656	0.000
C2	0.328	-0.656	0.000
C3	0.328	1.799	0.000
C4	-0.328	-1.799	0.000
C5	0.983	2.931	0.000
C6	-0.983	-2.931	0.000
H7	-1.416	0.666	0.000
H8	1.416	-0.666	0.000
H9	1.268	3.425	0.925
H10	1.268	3.425	-0.925
H11	-1.268	-3.425	0.925
H12	-1.268	-3.425	-0.925

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4675	1.3174	2.4552	2.6256	3.6468	1.0880	2.1886	3.3273	3.3273	4.2895	4.2895
C2	1.4675		2.4552	1.3174	3.6468	2.6256	2.1886	1.0880	4.2895	4.2895	3.3273	3.3273
C3	1.3174	2.4552		3.6570	1.3082	4.9084	2.0796	2.6943	2.0942	2.0942	5.5404	5.5404
C4	2.4552	1.3174	3.6570		4.9084	1.3082	2.6943	2.0796	5.5404	5.5404	2.0942	2.0942
C5	2.6256	3.6468	1.3082	4.9084		6.1833	3.2995	3.6231	1.0870	1.0870	6.8065	6.8065
C6	3.6468	2.6256	4.9084	1.3082	6.1833		3.6231	3.2995	6.8065	6.8065	1.0870	1.0870
H7	1.0880	2.1886	2.0796	2.6943	3.2995	3.6231		3.1295	3.9591	3.9591	4.1972	4.1972
H8	2.1886	1.0880	2.6943	2.0796	3.6231	3.2995	3.1295		4.1972	4.1972	3.9591	3.9591
H9	3.3273	4.2895	2.0942	5.5404	1.0870	6.8065	3.9591	4.1972		1.8507	7.3050	7.5358
H10	3.3273	4.2895	2.0942	5.5404	1.0870	6.8065	3.9591	4.1972	1.8507		7.5358	7.3050
H11	4.2895	3.3273	5.5404	2.0942	6.8065	1.0870	4.1972	3.9591	7.3050	7.5358		1.8507
H12	4.2895	3.3273	5.5404	2.0942	6.8065	1.0870	4.1972	3.9591	7.5358	7.3050	1.8507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.585	C1	C2	H8	117.061
C1	C3	C5	179.807	C2	C1	C3	123.585
C2	C1	H7	117.061	C2	C4	C6	179.807
C3	C1	H7	119.354	C3	C5	H9	121.651
C3	C5	H10	121.651	C4	C2	H8	119.354
C4	C6	H11	121.651	C4	C6	H12	121.651
H9	C5	H10	116.698	H11	C6	H12	116.698

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

using model chemistry: B2PLYP/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	-0.288
2	C	-0.288
3	C	0.283
4	C	0.283
5	C	-0.525
6	C	-0.525
7	H	0.176
8	H	0.176
9	H	0.177
10	H	0.177
11	H	0.177
12	H	0.177

	x	y	z
x	7.595	6.057	0.000
y	6.057	18.933	0.000
z	0.000	0.000	4.839

<r²>	244.034
(<r²>)^1/2	15.622

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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