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	hartrees
Energy at 0K	-231.812599
Energy at 298.15K	-231.816431
HF Energy	-231.812599
Nuclear repulsion energy	175.207646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3083	3032	0.00
2	A_g	3063	3012	0.00
3	A_g	1990	1957	0.00
4	A_g	1476	1452	0.00
5	A_g	1374	1351	0.00
6	A_g	1159	1140	0.00
7	A_g	1023	1006	0.00
8	A_g	829	815	0.00
9	A_g	527	518	0.00
10	A_g	230	226	0.00
11	A_u	3128	3076	9.12
12	A_u	988	972	0.01
13	A_u	899	884	32.66
14	A_u	473	466	2.81
15	A_u	356	350	7.74
16	A_u	87	86	0.47
17	B_g	3128	3076	0.00
18	B_g	991	974	0.00
19	B_g	857	842	0.00
20	B_g	655	644	0.00
21	B_g	319	313	0.00
22	B_u	3092	3041	8.56
23	B_u	3063	3012	31.39
24	B_u	2020	1986	80.69
25	B_u	1434	1410	0.47
26	B_u	1246	1225	10.76
27	B_u	1094	1076	3.23
28	B_u	830	816	107.84
29	B_u	536	528	20.20
30	B_u	120	118	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	-0.326	0.657	0.000
C2	0.326	-0.657	0.000
C3	0.326	1.810	0.000
C4	-0.326	-1.810	0.000
C5	0.974	2.952	0.000
C6	-0.974	-2.952	0.000
H7	-1.425	0.665	0.000
H8	1.425	-0.665	0.000
H9	1.259	3.456	0.933
H10	1.259	3.456	-0.933
H11	-1.259	-3.456	0.933
H12	-1.259	-3.456	-0.933

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4668	1.3255	2.4672	2.6382	3.6667	1.0982	2.1940	3.3497	3.3497	4.3195	4.3195
C2	1.4668		2.4672	1.3255	3.6667	2.6382	2.1940	1.0982	4.3195	4.3195	3.3497	3.3497
C3	1.3255	2.4672		3.6791	1.3127	4.9370	2.0921	2.7084	2.1092	2.1092	5.5787	5.5787
C4	2.4672	1.3255	3.6791		4.9370	1.3127	2.7084	2.0921	5.5787	5.5787	2.1092	2.1092
C5	2.6382	3.6667	1.3127	4.9370		6.2176	3.3141	3.6456	1.0979	1.0979	6.8503	6.8503
C6	3.6667	2.6382	4.9370	1.3127	6.2176		3.6456	3.3141	6.8503	6.8503	1.0979	1.0979
H7	1.0982	2.1940	2.0921	2.7084	3.3141	3.6456		3.1446	3.9825	3.9825	4.2293	4.2293
H8	2.1940	1.0982	2.7084	2.0921	3.6456	3.3141	3.1446		4.2293	4.2293	3.9825	3.9825
H9	3.3497	4.3195	2.1092	5.5787	1.0979	6.8503	3.9825	4.2293		1.8657	7.3569	7.5898
H10	3.3497	4.3195	2.1092	5.5787	1.0979	6.8503	3.9825	4.2293	1.8657		7.5898	7.3569
H11	4.3195	3.3497	5.5787	2.1092	6.8503	1.0979	4.2293	3.9825	7.3569	7.5898		1.8657
H12	4.3195	3.3497	5.5787	2.1092	6.8503	1.0979	4.2293	3.9825	7.5898	7.3569	1.8657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.072	C1	C2	H8	116.870
C1	C3	C5	179.946	C2	C1	C3	124.072
C2	C1	H7	116.870	C2	C4	C6	179.946
C3	C1	H7	119.058	C3	C5	H9	121.825
C3	C5	H10	121.825	C4	C2	H8	119.058
C4	C6	H11	121.825	C4	C6	H12	121.825
H9	C5	H10	116.350	H11	C6	H12	116.350

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

using model chemistry: PBEPBEultrafine/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	-0.308
2	C	-0.308
3	C	0.344
4	C	0.344
5	C	-0.564
6	C	-0.564
7	H	0.170
8	H	0.170
9	H	0.178
10	H	0.178
11	H	0.178
12	H	0.178

	x	y	z
x	7.770	6.264	0.000
y	6.264	20.499	0.000
z	0.000	0.000	4.995

<r²>	246.457
(<r²>)^1/2	15.699

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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