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	hartrees
Energy at 0K	-232.146926
Energy at 298.15K	-232.150947
HF Energy	-232.146926
Nuclear repulsion energy	176.692812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3139	3029	0.00
2	A_g	3117	3008	0.00
3	A_g	2043	1971	0.00
4	A_g	1506	1454	0.00
5	A_g	1401	1352	0.00
6	A_g	1175	1134	0.00
7	A_g	1034	998	0.00
8	A_g	883	852	0.00
9	A_g	541	522	0.00
10	A_g	236	227	0.00
11	A_u	3186	3074	6.10
12	A_u	1014	979	0.57
13	A_u	935	903	27.31
14	A_u	492	475	2.31
15	A_u	363	350	7.17
16	A_u	86	83	0.34
17	B_g	3186	3074	0.00
18	B_g	1016	981	0.00
19	B_g	901	870	0.00
20	B_g	683	659	0.00
21	B_g	328	316	0.00
22	B_u	3148	3038	7.39
23	B_u	3117	3008	21.77
24	B_u	2068	1996	93.50
25	B_u	1464	1413	0.52
26	B_u	1273	1229	14.33
27	B_u	1116	1077	1.70
28	B_u	883	852	86.80
29	B_u	550	531	22.51
30	B_u	123	119	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	0.657	0.000
C2	0.324	-0.657	0.000
C3	0.324	1.797	0.000
C4	-0.324	-1.797	0.000
C5	0.968	2.926	0.000
C6	-0.968	-2.926	0.000
H7	-1.412	0.668	0.000
H8	1.412	-0.668	0.000
H9	1.250	3.424	0.925
H10	1.250	3.424	-0.925
H11	-1.250	-3.424	0.925
H12	-1.250	-3.424	-0.925

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4651	1.3108	2.4543	2.6109	3.6410	1.0881	2.1834	3.3145	3.3145	4.2859	4.2859
C2	1.4651		2.4543	1.3108	3.6410	2.6109	2.1834	1.0881	4.2859	4.2859	3.3145	3.3145
C3	1.3108	2.4543		3.6520	1.3001	4.8968	2.0702	2.6946	2.0881	2.0881	5.5308	5.5308
C4	2.4543	1.3108	3.6520		4.8968	1.3001	2.6946	2.0702	5.5308	5.5308	2.0881	2.0881
C5	2.6109	3.6410	1.3001	4.8968		6.1644	3.2805	3.6216	1.0876	1.0876	6.7896	6.7896
C6	3.6410	2.6109	4.8968	1.3001	6.1644		3.6216	3.2805	6.7896	6.7896	1.0876	1.0876
H7	1.0881	2.1834	2.0702	2.6946	3.2805	3.6216		3.1235	3.9413	3.9413	4.1983	4.1983
H8	2.1834	1.0881	2.6946	2.0702	3.6216	3.2805	3.1235		4.1983	4.1983	3.9413	3.9413
H9	3.3145	4.2859	2.0881	5.5308	1.0876	6.7896	3.9413	4.1983		1.8502	7.2897	7.5208
H10	3.3145	4.2859	2.0881	5.5308	1.0876	6.7896	3.9413	4.1983	1.8502		7.5208	7.2897
H11	4.2859	3.3145	5.5308	2.0881	6.7896	1.0876	4.1983	3.9413	7.2897	7.5208		1.8502
H12	4.2859	3.3145	5.5308	2.0881	6.7896	1.0876	4.1983	3.9413	7.5208	7.2897	1.8502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.202	C1	C2	H8	116.785
C1	C3	C5	179.872	C2	C1	C3	124.202
C2	C1	H7	116.785	C2	C4	C6	179.872
C3	C1	H7	119.012	C3	C5	H9	121.724
C3	C5	H10	121.724	C4	C2	H8	119.012
C4	C6	H11	121.724	C4	C6	H12	121.724
H9	C5	H10	116.551	H11	C6	H12	116.551

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	-0.313
2	C	-0.313
3	C	0.403
4	C	0.403
5	C	-0.485
6	C	-0.485
7	H	0.121
8	H	0.121
9	H	0.137
10	H	0.137
11	H	0.137
12	H	0.137

	x	y	z
x	8.181	5.926	0.000
y	5.926	20.021	0.000
z	0.000	0.000	5.498

<r²>	242.894
(<r²>)^1/2	15.585

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

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