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	hartrees
Energy at 0K	-232.051719
Energy at 298.15K	-232.055715
HF Energy	-232.051719
Nuclear repulsion energy	177.137523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3168	3037	0.00
2	A_g	3138	3008	0.00
3	A_g	2059	1973	0.00
4	A_g	1519	1456	0.00
5	A_g	1406	1348	0.00
6	A_g	1183	1134	0.00
7	A_g	1049	1005	0.00
8	A_g	875	839	0.00
9	A_g	544	521	0.00
10	A_g	233	224	0.00
11	A_u	3213	3080	8.60
12	A_u	1018	976	0.05
13	A_u	929	891	38.41
14	A_u	491	471	3.38
15	A_u	358	343	13.25
16	A_u	85	81	0.57
17	B_g	3213	3080	0.00
18	B_g	1020	978	0.00
19	B_g	896	859	0.00
20	B_g	683	654	0.00
21	B_g	322	308	0.00
22	B_u	3177	3045	8.01
23	B_u	3138	3008	25.59
24	B_u	2081	1995	118.37
25	B_u	1467	1406	0.50
26	B_u	1276	1223	12.92
27	B_u	1120	1074	2.20
28	B_u	876	839	111.46
29	B_u	550	528	30.28
30	B_u	123	117	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	0.654	0.000
C2	0.324	-0.654	0.000
C3	0.324	1.790	0.000
C4	-0.324	-1.790	0.000
C5	0.971	2.916	0.000
C6	-0.971	-2.916	0.000
H7	-1.410	0.669	0.000
H8	1.410	-0.669	0.000
H9	1.252	3.409	0.925
H10	1.252	3.409	-0.925
H11	-1.252	-3.409	0.925
H12	-1.252	-3.409	-0.925

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4592	1.3084	2.4436	2.6069	3.6276	1.0859	2.1812	3.3063	3.3063	4.2683	4.2683
C2	1.4592		2.4436	1.3084	3.6276	2.6069	2.1812	1.0859	4.2683	4.2683	3.3063	3.3063
C3	1.3084	2.4436		3.6383	1.2984	4.8809	2.0649	2.6883	2.0825	2.0825	5.5106	5.5106
C4	2.4436	1.3084	3.6383		4.8809	1.2984	2.6883	2.0649	5.5106	5.5106	2.0825	2.0825
C5	2.6069	3.6276	1.2984	4.8809		6.1467	3.2736	3.6120	1.0852	1.0852	6.7675	6.7675
C6	3.6276	2.6069	4.8809	1.2984	6.1467		3.6120	3.2736	6.7675	6.7675	1.0852	1.0852
H7	1.0859	2.1812	2.0649	2.6883	3.2736	3.6120		3.1216	3.9303	3.9303	4.1846	4.1846
H8	2.1812	1.0859	2.6883	2.0649	3.6120	3.2736	3.1216		4.1846	4.1846	3.9303	3.9303
H9	3.3063	4.2683	2.0825	5.5106	1.0852	6.7675	3.9303	4.1846		1.8503	7.2628	7.4947
H10	3.3063	4.2683	2.0825	5.5106	1.0852	6.7675	3.9303	4.1846	1.8503		7.4947	7.2628
H11	4.2683	3.3063	5.5106	2.0825	6.7675	1.0852	4.1846	3.9303	7.2628	7.4947		1.8503
H12	4.2683	3.3063	5.5106	2.0825	6.7675	1.0852	4.1846	3.9303	7.4947	7.2628	1.8503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.901	C1	C2	H8	117.214
C1	C3	C5	179.844	C2	C1	C3	123.901
C2	C1	H7	117.214	C2	C4	C6	179.844
C3	C1	H7	118.885	C3	C5	H9	121.519
C3	C5	H10	121.519	C4	C2	H8	118.885
C4	C6	H11	121.519	C4	C6	H12	121.519
H9	C5	H10	116.963	H11	C6	H12	116.963

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

using model chemistry: B1B95/6-311G*

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	-0.310
2	C	-0.310
3	C	0.153
4	C	0.153
5	C	-0.547
6	C	-0.547
7	H	0.232
8	H	0.232
9	H	0.236
10	H	0.236
11	H	0.236
12	H	0.236

	x	y	z
x	8.405	5.958	0.000
y	5.958	20.029	0.000
z	0.000	0.000	5.405

<r²>	241.613
(<r²>)^1/2	15.544

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

using model chemistry: B1B95/6-311G*

States and conformations

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