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	hartrees
Energy at 0K	-230.766318
Energy at 298.15K	-230.770219
HF Energy	-230.766318
Nuclear repulsion energy	176.451081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3083	3026	0.00
2	A_g	3066	3009	0.00
3	A_g	2038	2000	0.00
4	A_g	1487	1459	0.00
5	A_g	1358	1332	0.00
6	A_g	1165	1143	0.00
7	A_g	1037	1018	0.00
8	A_g	831	815	0.00
9	A_g	539	528	0.00
10	A_g	234	230	0.00
11	A_u	3135	3077	1.98
12	A_u	976	958	0.81
13	A_u	899	882	36.35
14	A_u	480	471	2.45
15	A_u	374	367	9.30
16	A_u	90	88	0.59
17	B_g	3135	3077	0.00
18	B_g	978	959	0.00
19	B_g	859	843	0.00
20	B_g	664	652	0.00
21	B_g	331	325	0.00
22	B_u	3093	3035	4.59
23	B_u	3066	3009	11.18
24	B_u	2065	2027	102.74
25	B_u	1417	1390	1.75
26	B_u	1235	1212	5.87
27	B_u	1101	1080	3.42
28	B_u	831	816	118.63
29	B_u	546	536	23.62
30	B_u	120	118	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	0.648	0.000
C2	0.324	-0.648	0.000
C3	0.324	1.794	0.000
C4	-0.324	-1.794	0.000
C5	0.968	2.927	0.000
C6	-0.968	-2.927	0.000
H7	-1.424	0.656	0.000
H8	1.424	-0.656	0.000
H9	1.253	3.431	0.934
H10	1.253	3.431	-0.934
H11	-1.253	-3.431	0.934
H12	-1.253	-3.431	-0.934

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4491	1.3162	2.4418	2.6194	3.6324	1.0995	2.1802	3.3319	3.3319	4.2861	4.2861
C2	1.4491		2.4418	1.3162	3.6324	2.6194	2.1802	1.0995	4.2861	4.2861	3.3319	3.3319
C3	1.3162	2.4418		3.6455	1.3032	4.8941	2.0855	2.6848	2.1010	2.1010	5.5365	5.5365
C4	2.4418	1.3162	3.6455		4.8941	1.3032	2.6848	2.0855	5.5365	5.5365	2.1010	2.1010
C5	2.6194	3.6324	1.3032	4.8941		6.1654	3.2979	3.6114	1.0986	1.0986	6.7986	6.7986
C6	3.6324	2.6194	4.8941	1.3032	6.1654		3.6114	3.2979	6.7986	6.7986	1.0986	1.0986
H7	1.0995	2.1802	2.0855	2.6848	3.2979	3.6114		3.1345	3.9670	3.9670	4.1950	4.1950
H8	2.1802	1.0995	2.6848	2.0855	3.6114	3.2979	3.1345		4.1950	4.1950	3.9670	3.9670
H9	3.3319	4.2861	2.1010	5.5365	1.0986	6.7986	3.9670	4.1950		1.8673	7.3047	7.5396
H10	3.3319	4.2861	2.1010	5.5365	1.0986	6.7986	3.9670	4.1950	1.8673		7.5396	7.3047
H11	4.2861	3.3319	5.5365	2.1010	6.7986	1.0986	4.1950	3.9670	7.3047	7.5396		1.8673
H12	4.2861	3.3319	5.5365	2.1010	6.7986	1.0986	4.1950	3.9670	7.5396	7.3047	1.8673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.941	C1	C2	H8	116.957
C1	C3	C5	179.902	C2	C1	C3	123.941
C2	C1	H7	116.957	C2	C4	C6	179.902
C3	C1	H7	119.102	C3	C5	H9	121.806
C3	C5	H10	121.806	C4	C2	H8	119.102
C4	C6	H11	121.806	C4	C6	H12	121.806
H9	C5	H10	116.389	H11	C6	H12	116.389

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

using model chemistry: LSDA/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	-0.327
2	C	-0.327
3	C	0.374
4	C	0.374
5	C	-0.619
6	C	-0.619
7	H	0.186
8	H	0.186
9	H	0.193
10	H	0.193
11	H	0.193
12	H	0.193

	x	y	z
x	7.758	6.199	0.000
y	6.199	20.280	0.000
z	0.000	0.000	5.009

<r²>	242.723
(<r²>)^1/2	15.580

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

using model chemistry: LSDA/6-31G*

States and conformations

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