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	hartrees
Energy at 0K	-232.212264
Energy at 298.15K	-232.216276
HF Energy	-232.212264
Nuclear repulsion energy	176.805604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3133	3018	0.00
2	A_g	3109	2996	0.00
3	A_g	2023	1949	0.00
4	A_g	1505	1450	0.00
5	A_g	1402	1350	0.00
6	A_g	1172	1129	0.00
7	A_g	1037	1000	0.00
8	A_g	890	857	0.00
9	A_g	540	520	0.00
10	A_g	235	226	0.00
11	A_u	3178	3062	4.28
12	A_u	1017	980	0.42
13	A_u	927	893	37.51
14	A_u	492	474	2.55
15	A_u	354	341	15.27
16	A_u	83	80	0.57
17	B_g	3178	3062	0.00
18	B_g	1019	982	0.00
19	B_g	897	864	0.00
20	B_g	680	655	0.00
21	B_g	317	305	0.00
22	B_u	3143	3028	5.17
23	B_u	3110	2996	19.53
24	B_u	2049	1974	131.96
25	B_u	1464	1410	0.70
26	B_u	1278	1231	14.89
27	B_u	1114	1074	3.26
28	B_u	891	858	112.04
29	B_u	551	531	34.06
30	B_u	124	120	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	0.657	0.000
C2	0.324	-0.657	0.000
C3	0.324	1.796	0.000
C4	-0.324	-1.796	0.000
C5	0.968	2.925	0.000
C6	-0.968	-2.925	0.000
H7	-1.410	0.672	0.000
H8	1.410	-0.672	0.000
H9	1.248	3.419	0.925
H10	1.248	3.419	-0.925
H11	-1.248	-3.419	0.925
H12	-1.248	-3.419	-0.925

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4649	1.3099	2.4525	2.6098	3.6390	1.0866	2.1848	3.3100	3.3100	4.2806	4.2806
C2	1.4649		2.4525	1.3099	3.6390	2.6098	2.1848	1.0866	4.2806	4.2806	3.3100	3.3100
C3	1.3099	2.4525		3.6490	1.2999	4.8937	2.0665	2.6960	2.0848	2.0848	5.5243	5.5243
C4	2.4525	1.3099	3.6490		4.8937	1.2999	2.6960	2.0665	5.5243	5.5243	2.0848	2.0848
C5	2.6098	3.6390	1.2999	4.8937		6.1612	3.2760	3.6235	1.0860	1.0860	6.7829	6.7829
C6	3.6390	2.6098	4.8937	1.2999	6.1612		3.6235	3.2760	6.7829	6.7829	1.0860	1.0860
H7	1.0866	2.1848	2.0665	2.6960	3.2760	3.6235		3.1245	3.9334	3.9334	4.1971	4.1971
H8	2.1848	1.0866	2.6960	2.0665	3.6235	3.2760	3.1245		4.1971	4.1971	3.9334	3.9334
H9	3.3100	4.2806	2.0848	5.5243	1.0860	6.7829	3.9334	4.1971		1.8509	7.2792	7.5109
H10	3.3100	4.2806	2.0848	5.5243	1.0860	6.7829	3.9334	4.1971	1.8509		7.5109	7.2792
H11	4.2806	3.3100	5.5243	2.0848	6.7829	1.0860	4.1971	3.9334	7.2792	7.5109		1.8509
H12	4.2806	3.3100	5.5243	2.0848	6.7829	1.0860	4.1971	3.9334	7.5109	7.2792	1.8509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.122	C1	C2	H8	117.025
C1	C3	C5	179.925	C2	C1	C3	124.122
C2	C1	H7	117.025	C2	C4	C6	179.925
C3	C1	H7	118.853	C3	C5	H9	121.550
C3	C5	H10	121.550	C4	C2	H8	118.853
C4	C6	H11	121.550	C4	C6	H12	121.550
H9	C5	H10	116.900	H11	C6	H12	116.900

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

using model chemistry: B3LYPultrafine/TZVP

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	-0.188
2	C	-0.188
3	C	0.041
4	C	0.041
5	C	-0.282
6	C	-0.282
7	H	0.151
8	H	0.151
9	H	0.139
10	H	0.139
11	H	0.139
12	H	0.139

	x	y	z
x	9.364	5.948	0.000
y	5.948	21.170	0.000
z	0.000	0.000	6.330

<r²>	243.182
(<r²>)^1/2	15.594

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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