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	hartrees
Energy at 0K	-232.079457
Energy at 298.15K	-232.083265
HF Energy	-232.079457
Nuclear repulsion energy	175.352185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3040	3032	0.00
2	A_g	3018	3011	0.00
3	A_g	1949	1944	0.00
4	A_g	1463	1460	0.00
5	A_g	1370	1367	0.00
6	A_g	1141	1138	0.00
7	A_g	1005	1003	0.00
8	A_g	830	828	0.00
9	A_g	521	520	0.00
10	A_g	226	225	0.00
11	A_u	3078	3070	18.46
12	A_u	996	994	0.09
13	A_u	898	896	34.96
14	A_u	475	473	3.18
15	A_u	339	338	10.33
16	A_u	85	85	0.57
17	B_g	3078	3070	0.00
18	B_g	998	996	0.00
19	B_g	859	857	0.00
20	B_g	656	654	0.00
21	B_g	302	301	0.00
22	B_u	3050	3042	12.86
23	B_u	3018	3010	52.37
24	B_u	1981	1976	88.17
25	B_u	1431	1428	0.36
26	B_u	1251	1248	12.04
27	B_u	1080	1078	3.95
28	B_u	831	829	103.84
29	B_u	531	530	25.91
30	B_u	121	121	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.325	0.661	0.000
C2	0.325	-0.661	0.000
C3	0.325	1.812	0.000
C4	-0.325	-1.812	0.000
C5	0.972	2.951	0.000
C6	-0.972	-2.951	0.000
H7	-1.421	0.670	0.000
H8	1.421	-0.670	0.000
H9	1.256	3.455	0.930
H10	1.256	3.455	-0.930
H11	-1.256	-3.455	0.930
H12	-1.256	-3.455	-0.930

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4730	1.3219	2.4731	2.6319	3.6697	1.0959	2.1954	3.3424	3.3424	4.3214	4.3214
C2	1.4730		2.4731	1.3219	3.6697	2.6319	2.1954	1.0959	4.3214	4.3214	3.3424	3.3424
C3	1.3219	2.4731		3.6820	1.3100	4.9367	2.0858	2.7136	2.1050	2.1050	5.5775	5.5775
C4	2.4731	1.3219	3.6820		4.9367	1.3100	2.7136	2.0858	5.5775	5.5775	2.1050	2.1050
C5	2.6319	3.6697	1.3100	4.9367		6.2143	3.3054	3.6494	1.0951	1.0951	6.8462	6.8462
C6	3.6697	2.6319	4.9367	1.3100	6.2143		3.6494	3.3054	6.8462	6.8462	1.0951	1.0951
H7	1.0959	2.1954	2.0858	2.7136	3.3054	3.6494		3.1419	3.9729	3.9729	4.2324	4.2324
H8	2.1954	1.0959	2.7136	2.0858	3.6494	3.3054	3.1419		4.2324	4.2324	3.9729	3.9729
H9	3.3424	4.3214	2.1050	5.5775	1.0951	6.8462	3.9729	4.2324		1.8597	7.3528	7.5843
H10	3.3424	4.3214	2.1050	5.5775	1.0951	6.8462	3.9729	4.2324	1.8597		7.5843	7.3528
H11	4.3214	3.3424	5.5775	2.1050	6.8462	1.0951	4.2324	3.9729	7.3528	7.5843		1.8597
H12	4.3214	3.3424	5.5775	2.1050	6.8462	1.0951	4.2324	3.9729	7.5843	7.3528	1.8597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.382	C1	C2	H8	116.670
C1	C3	C5	179.857	C2	C1	C3	124.382
C2	C1	H7	116.670	C2	C4	C6	179.857
C3	C1	H7	118.948	C3	C5	H9	121.890
C3	C5	H10	121.890	C4	C2	H8	118.948
C4	C6	H11	121.890	C4	C6	H12	121.890
H9	C5	H10	116.221	H11	C6	H12	116.221

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

using model chemistry: BLYP/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	-0.279
2	C	-0.279
3	C	0.165
4	C	0.165
5	C	-0.508
6	C	-0.508
7	H	0.200
8	H	0.200
9	H	0.210
10	H	0.210
11	H	0.210
12	H	0.210

	x	y	z
x	8.653	6.172	0.000
y	6.172	21.374	0.000
z	0.000	0.000	5.583

<r²>	247.039
(<r²>)^1/2	15.717

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

using model chemistry: BLYP/6-311G*

States and conformations

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