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	hartrees
Energy at 0K	-232.189988
Energy at 298.15K	-232.193931
HF Energy	-232.189988
Nuclear repulsion energy	176.348898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3137	3021	0.00
2	A_g	3107	2992	0.00
3	A_g	2014	1940	0.00
4	A_g	1509	1454	0.00
5	A_g	1411	1359	0.00
6	A_g	1176	1132	0.00
7	A_g	1037	999	0.00
8	A_g	868	836	0.00
9	A_g	536	517	0.00
10	A_g	229	221	0.00
11	A_u	3176	3059	14.07
12	A_u	1021	983	0.50
13	A_u	928	894	36.98
14	A_u	486	468	3.48
15	A_u	349	336	12.35
16	A_u	85	82	0.63
17	B_g	3176	3059	0.00
18	B_g	1023	986	0.00
19	B_g	890	857	0.00
20	B_g	676	652	0.00
21	B_g	313	301	0.00
22	B_u	3145	3030	10.57
23	B_u	3107	2992	42.81
24	B_u	2041	1966	97.85
25	B_u	1474	1420	0.30
26	B_u	1277	1230	14.13
27	B_u	1109	1068	3.15
28	B_u	869	837	109.87
29	B_u	541	521	28.91
30	B_u	122	117	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.326	0.656	0.000
C2	0.326	-0.656	0.000
C3	0.326	1.799	0.000
C4	-0.326	-1.799	0.000
C5	0.976	2.930	0.000
C6	-0.976	-2.930	0.000
H7	-1.414	0.669	0.000
H8	1.414	-0.669	0.000
H9	1.258	3.426	0.926
H10	1.258	3.426	-0.926
H11	-1.258	-3.426	0.926
H12	-1.258	-3.426	-0.926

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4656	1.3152	2.4554	2.6196	3.6448	1.0883	2.1867	3.3219	3.3219	4.2884	4.2884
C2	1.4656		2.4554	1.3152	3.6448	2.6196	2.1867	1.0883	4.2884	4.2884	3.3219	3.3219
C3	1.3152	2.4554		3.6565	1.3044	4.9047	2.0746	2.6968	2.0913	2.0913	5.5374	5.5374
C4	2.4554	1.3152	3.6565		4.9047	1.3044	2.6968	2.0746	5.5374	5.5374	2.0913	2.0913
C5	2.6196	3.6448	1.3044	4.9047		6.1763	3.2900	3.6251	1.0880	1.0880	6.8001	6.8001
C6	3.6448	2.6196	4.9047	1.3044	6.1763		3.6251	3.2900	6.8001	6.8001	1.0880	1.0880
H7	1.0883	2.1867	2.0746	2.6968	3.2900	3.6251		3.1280	3.9496	3.9496	4.2005	4.2005
H8	2.1867	1.0883	2.6968	2.0746	3.6251	3.2900	3.1280		4.2005	4.2005	3.9496	3.9496
H9	3.3219	4.2884	2.0913	5.5374	1.0880	6.8001	3.9496	4.2005		1.8529	7.2987	7.5302
H10	3.3219	4.2884	2.0913	5.5374	1.0880	6.8001	3.9496	4.2005	1.8529		7.5302	7.2987
H11	4.2884	3.3219	5.5374	2.0913	6.8001	1.0880	4.2005	3.9496	7.2987	7.5302		1.8529
H12	4.2884	3.3219	5.5374	2.0913	6.8001	1.0880	4.2005	3.9496	7.5302	7.2987	1.8529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.926	C1	C2	H8	117.024
C1	C3	C5	179.805	C2	C1	C3	123.926
C2	C1	H7	117.024	C2	C4	C6	179.805
C3	C1	H7	119.050	C3	C5	H9	121.624
C3	C5	H10	121.624	C4	C2	H8	119.050
C4	C6	H11	121.624	C4	C6	H12	121.624
H9	C5	H10	116.751	H11	C6	H12	116.751

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

using model chemistry: TPSSh/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	-0.302
2	C	-0.302
3	C	0.163
4	C	0.163
5	C	-0.528
6	C	-0.528
7	H	0.214
8	H	0.214
9	H	0.226
10	H	0.226
11	H	0.226
12	H	0.226

	x	y	z
x	8.502	6.060	0.000
y	6.060	20.561	0.000
z	0.000	0.000	5.446

<r²>	243.767
(<r²>)^1/2	15.613

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

using model chemistry: TPSSh/6-311G*

States and conformations

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