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	hartrees
Energy at 0K	-230.602269
Energy at 298.15K	-230.606689
HF Energy	-230.602269
Nuclear repulsion energy	177.966615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3313	3000	0.00
2	A_g	3282	2972	0.00
3	A_g	2203	1995	0.00
4	A_g	1635	1480	0.00
5	A_g	1514	1371	0.00
6	A_g	1247	1129	0.00
7	A_g	1115	1010	0.00
8	A_g	1008	913	0.00
9	A_g	582	527	0.00
10	A_g	258	233	0.00
11	A_u	3360	3042	8.09
12	A_u	1108	1003	1.58
13	A_u	1015	919	32.74
14	A_u	536	485	2.35
15	A_u	395	358	10.11
16	A_u	85	77	0.21
17	B_g	3360	3042	0.00
18	B_g	1109	1005	0.00
19	B_g	1002	907	0.00
20	B_g	741	671	0.00
21	B_g	365	331	0.00
22	B_u	3320	3006	8.80
23	B_u	3282	2972	16.66
24	B_u	2209	2000	155.40
25	B_u	1586	1437	1.25
26	B_u	1370	1240	29.74
27	B_u	1191	1078	0.50
28	B_u	1009	913	97.82
29	B_u	601	544	28.04
30	B_u	134	121	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.326	0.660	0.000
C2	0.326	-0.660	0.000
C3	0.326	1.782	0.000
C4	-0.326	-1.782	0.000
C5	0.976	2.897	0.000
C6	-0.976	-2.897	0.000
H7	-1.403	0.681	0.000
H8	1.403	-0.681	0.000
H9	1.257	3.380	0.920
H10	1.257	3.380	-0.920
H11	-1.257	-3.380	0.920
H12	-1.257	-3.380	-0.920

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4725	1.2973	2.4420	2.5885	3.6164	1.0769	2.1875	3.2789	3.2789	4.2473	4.2473
C2	1.4725		2.4420	1.2973	3.6164	2.5885	2.1875	1.0769	4.2473	4.2473	3.2789	3.2789
C3	1.2973	2.4420		3.6228	1.2912	4.8569	2.0495	2.6875	2.0661	2.0661	5.4772	5.4772
C4	2.4420	1.2973	3.6228		4.8569	1.2912	2.6875	2.0495	5.4772	5.4772	2.0661	2.0661
C5	2.5885	3.6164	1.2912	4.8569		6.1147	3.2516	3.6031	1.0765	1.0765	6.7262	6.7262
C6	3.6164	2.5885	4.8569	1.2912	6.1147		3.6031	3.2516	6.7262	6.7262	1.0765	1.0765
H7	1.0769	2.1875	2.0495	2.6875	3.2516	3.6031		3.1179	3.8996	3.8996	4.1665	4.1665
H8	2.1875	1.0769	2.6875	2.0495	3.6031	3.2516	3.1179		4.1665	4.1665	3.8996	3.8996
H9	3.2789	4.2473	2.0661	5.4772	1.0765	6.7262	3.8996	4.1665		1.8405	7.2129	7.4440
H10	3.2789	4.2473	2.0661	5.4772	1.0765	6.7262	3.8996	4.1665	1.8405		7.4440	7.2129
H11	4.2473	3.2789	5.4772	2.0661	6.7262	1.0765	4.1665	3.8996	7.2129	7.4440		1.8405
H12	4.2473	3.2789	5.4772	2.0661	6.7262	1.0765	4.1665	3.8996	7.4440	7.2129	1.8405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.567	C1	C2	H8	117.358
C1	C3	C5	179.908	C2	C1	C3	123.567
C2	C1	H7	117.358	C2	C4	C6	179.908
C3	C1	H7	119.075	C3	C5	H9	121.256
C3	C5	H10	121.256	C4	C2	H8	119.075
C4	C6	H11	121.256	C4	C6	H12	121.256
H9	C5	H10	117.487	H11	C6	H12	117.487

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

using model chemistry: HF/6-31G(2df,p)

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	-0.304
2	C	-0.304
3	C	0.280
4	C	0.280
5	C	-0.485
6	C	-0.485
7	H	0.170
8	H	0.170
9	H	0.169
10	H	0.169
11	H	0.169
12	H	0.169

	x	y	z
x	8.263	6.172	0.000
y	6.172	19.127	0.000
z	0.000	0.000	5.361

<r²>	239.505
(<r²>)^1/2	15.476

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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