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	hartrees
Energy at 0K	-231.988002
Energy at 298.15K	-231.991789
HF Energy	-231.988002
Nuclear repulsion energy	175.075131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3083	3057	0.00
2	A_g	3052	3026	0.00
3	A_g	1986	1969	0.00
4	A_g	1459	1446	0.00
5	A_g	1351	1340	0.00
6	A_g	1147	1137	0.00
7	A_g	1015	1007	0.00
8	A_g	827	819	0.00
9	A_g	525	521	0.00
10	A_g	223	221	0.00
11	A_u	3131	3104	9.23
12	A_u	974	966	0.37
13	A_u	896	889	30.00
14	A_u	471	467	2.60
15	A_u	337	334	6.97
16	A_u	81	81	0.51
17	B_g	3131	3104	0.00
18	B_g	976	968	0.00
19	B_g	851	844	0.00
20	B_g	649	643	0.00
21	B_g	300	297	0.00
22	B_u	3092	3066	9.77
23	B_u	3052	3026	37.16
24	B_u	2017	2000	91.24
25	B_u	1407	1395	0.29
26	B_u	1227	1216	14.23
27	B_u	1086	1077	3.05
28	B_u	827	820	88.97
29	B_u	528	523	22.39
30	B_u	118	117	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	-0.327	0.657	0.000
C2	0.327	-0.657	0.000
C3	0.327	1.811	0.000
C4	-0.327	-1.811	0.000
C5	0.981	2.951	0.000
C6	-0.981	-2.951	0.000
H7	-1.427	0.667	0.000
H8	1.427	-0.667	0.000
H9	1.265	3.451	0.937
H10	1.265	3.451	-0.937
H11	-1.265	-3.451	0.937
H12	-1.265	-3.451	-0.937

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4679	1.3265	2.4683	2.6407	3.6672	1.0996	2.1975	3.3497	3.3497	4.3171	4.3171
C2	1.4679		2.4683	1.3265	3.6672	2.6407	2.1975	1.0996	4.3171	4.3171	3.3497	3.3497
C3	1.3265	2.4683		3.6809	1.3142	4.9388	2.0936	2.7114	2.1092	2.1092	5.5773	5.5773
C4	2.4683	1.3265	3.6809		4.9388	1.3142	2.7114	2.0936	5.5773	5.5773	2.1092	2.1092
C5	2.6407	3.6672	1.3142	4.9388		6.2200	3.3184	3.6460	1.0998	1.0998	6.8495	6.8495
C6	3.6672	2.6407	4.9388	1.3142	6.2200		3.6460	3.3184	6.8495	6.8495	1.0998	1.0998
H7	1.0996	2.1975	2.0936	2.7114	3.3184	3.6460		3.1498	3.9842	3.9842	4.2270	4.2270
H8	2.1975	1.0996	2.7114	2.0936	3.6460	3.3184	3.1498		4.2270	4.2270	3.9842	3.9842
H9	3.3497	4.3171	2.1092	5.5773	1.0998	6.8495	3.9842	4.2270		1.8749	7.3516	7.5869
H10	3.3497	4.3171	2.1092	5.5773	1.0998	6.8495	3.9842	4.2270	1.8749		7.5869	7.3516
H11	4.3171	3.3497	5.5773	2.1092	6.8495	1.0998	4.2270	3.9842	7.3516	7.5869		1.8749
H12	4.3171	3.3497	5.5773	2.1092	6.8495	1.0998	4.2270	3.9842	7.5869	7.3516	1.8749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.008	C1	C2	H8	116.985
C1	C3	C5	179.711	C2	C1	C3	124.008
C2	C1	H7	116.985	C2	C4	C6	179.711
C3	C1	H7	119.007	C3	C5	H9	121.528
C3	C5	H10	121.528	C4	C2	H8	119.007
C4	C6	H11	121.528	C4	C6	H12	121.528
H9	C5	H10	116.943	H11	C6	H12	116.943

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

using model chemistry: B97D3/cc-pVDZ

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	-0.097
2	C	-0.097
3	C	0.052
4	C	0.052
5	C	-0.066
6	C	-0.066
7	H	0.010
8	H	0.010
9	H	0.051
10	H	0.051
11	H	0.051
12	H	0.051

	x	y	z
x	8.459	6.344	0.000
y	6.344	21.257	0.000
z	0.000	0.000	5.388

<r²>	246.892
(<r²>)^1/2	15.713

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

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