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	hartrees
Energy at 0K	-231.862413
Energy at 298.15K	-231.866197
HF Energy	-231.862413
Nuclear repulsion energy	175.634474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3061	3029	0.00
2	A_g	3036	3004	0.00
3	A_g	1974	1953	0.00
4	A_g	1462	1446	0.00
5	A_g	1359	1345	0.00
6	A_g	1150	1138	0.00
7	A_g	1012	1002	0.00
8	A_g	821	813	0.00
9	A_g	525	519	0.00
10	A_g	223	221	0.00
11	A_u	3102	3070	10.71
12	A_u	981	971	0.01
13	A_u	892	883	37.80
14	A_u	472	467	3.47
15	A_u	340	336	11.51
16	A_u	84	83	0.70
17	B_g	3102	3070	0.00
18	B_g	983	973	0.00
19	B_g	852	843	0.00
20	B_g	655	648	0.00
21	B_g	302	298	0.00
22	B_u	3070	3038	8.79
23	B_u	3036	3004	37.95
24	B_u	2004	1983	100.03
25	B_u	1416	1401	0.79
26	B_u	1237	1224	10.28
27	B_u	1085	1073	3.69
28	B_u	822	814	110.93
29	B_u	530	524	27.19
30	B_u	118	117	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.325	0.656	0.000
C2	0.325	-0.656	0.000
C3	0.325	1.807	0.000
C4	-0.325	-1.807	0.000
C5	0.971	2.945	0.000
C6	-0.971	-2.945	0.000
H7	-1.422	0.668	0.000
H8	1.422	-0.668	0.000
H9	1.255	3.447	0.932
H10	1.255	3.447	-0.932
H11	-1.255	-3.447	0.932
H12	-1.255	-3.447	-0.932

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4644	1.3213	2.4631	2.6300	3.6586	1.0971	2.1917	3.3397	3.3397	4.3097	4.3097
C2	1.4644		2.4631	1.3213	3.6586	2.6300	2.1917	1.0971	4.3097	4.3097	3.3397	3.3397
C3	1.3213	2.4631		3.6716	1.3088	4.9253	2.0851	2.7070	2.1035	2.1035	5.5651	5.5651
C4	2.4631	1.3213	3.6716		4.9253	1.3088	2.7070	2.0851	5.5651	5.5651	2.1035	2.1035
C5	2.6300	3.6586	1.3088	4.9253		6.2017	3.3032	3.6407	1.0962	1.0962	6.8325	6.8325
C6	3.6586	2.6300	4.9253	1.3088	6.2017		3.6407	3.3032	6.8325	6.8325	1.0962	1.0962
H7	1.0971	2.1917	2.0851	2.7070	3.3032	3.6407		3.1416	3.9695	3.9695	4.2228	4.2228
H8	2.1917	1.0971	2.7070	2.0851	3.6407	3.3032	3.1416		4.2228	4.2228	3.9695	3.9695
H9	3.3397	4.3097	2.1035	5.5651	1.0962	6.8325	3.9695	4.2228		1.8643	7.3371	7.5702
H10	3.3397	4.3097	2.1035	5.5651	1.0962	6.8325	3.9695	4.2228	1.8643		7.5702	7.3371
H11	4.3097	3.3397	5.5651	2.1035	6.8325	1.0962	4.2228	3.9695	7.3371	7.5702		1.8643
H12	4.3097	3.3397	5.5651	2.1035	6.8325	1.0962	4.2228	3.9695	7.5702	7.3371	1.8643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.231	C1	C2	H8	116.933
C1	C3	C5	179.838	C2	C1	C3	124.231
C2	C1	H7	116.933	C2	C4	C6	179.838
C3	C1	H7	118.836	C3	C5	H9	121.752
C3	C5	H10	121.752	C4	C2	H8	118.836
C4	C6	H11	121.752	C4	C6	H12	121.752
H9	C5	H10	116.496	H11	C6	H12	116.496

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

using model chemistry: PBEPBEultrafine/6-311G*

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	0.176
4	C	0.176
5	C	-0.541
6	C	-0.541
7	H	0.217
8	H	0.217
9	H	0.228
10	H	0.228
11	H	0.228
12	H	0.228

	x	y	z
x	8.611	6.110	0.000
y	6.110	21.251	0.000
z	0.000	0.000	5.571

<r²>	245.782
(<r²>)^1/2	15.677

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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