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	hartrees
Energy at 0K	-231.908631
Energy at 298.15K	-231.912593
HF Energy	-231.644852
Nuclear repulsion energy	176.361279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3162	3162	0.00
2	A_g	3137	3137	0.00
3	A_g	2022	2022	0.00
4	A_g	1515	1515	0.00
5	A_g	1416	1416	0.00
6	A_g	1178	1178	0.00
7	A_g	1043	1043	0.00
8	A_g	875	875	0.00
9	A_g	539	539	0.00
10	A_g	231	231	0.00
11	A_u	3212	3212	9.15
12	A_u	1030	1030	0.15
13	A_u	926	926	37.77
14	A_u	490	490	4.06
15	A_u	347	347	12.76
16	A_u	82	82	0.53
17	B_g	3212	3212	0.00
18	B_g	1032	1032	0.00
19	B_g	896	896	0.00
20	B_g	680	680	0.00
21	B_g	315	315	0.00
22	B_u	3171	3171	7.67
23	B_u	3137	3137	25.92
24	B_u	2043	2043	83.63
25	B_u	1480	1480	0.33
26	B_u	1285	1285	11.24
27	B_u	1107	1107	2.47
28	B_u	875	875	110.33
29	B_u	546	546	28.63
30	B_u	123	123	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.327	0.657	0.000
C2	0.327	-0.657	0.000
C3	0.327	1.797	0.000
C4	-0.327	-1.797	0.000
C5	0.983	2.927	0.000
C6	-0.983	-2.927	0.000
H7	-1.414	0.669	0.000
H8	1.414	-0.669	0.000
H9	1.267	3.419	0.926
H10	1.267	3.419	-0.926
H11	-1.267	-3.419	0.926
H12	-1.267	-3.419	-0.926

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4674	1.3149	2.4537	2.6209	3.6428	1.0872	2.1889	3.3205	3.3205	4.2833	4.2833
C2	1.4674		2.4537	1.3149	3.6428	2.6209	2.1889	1.0872	4.2833	4.2833	3.3205	3.3205
C3	1.3149	2.4537		3.6532	1.3060	4.9020	2.0752	2.6950	2.0901	2.0901	5.5317	5.5317
C4	2.4537	1.3149	3.6532		4.9020	1.3060	2.6950	2.0752	5.5317	5.5317	2.0901	2.0901
C5	2.6209	3.6428	1.3060	4.9020		6.1745	3.2930	3.6214	1.0859	1.0859	6.7955	6.7955
C6	3.6428	2.6209	4.9020	1.3060	6.1745		3.6214	3.2930	6.7955	6.7955	1.0859	1.0859
H7	1.0872	2.1889	2.0752	2.6950	3.2930	3.6214		3.1294	3.9503	3.9503	4.1937	4.1937
H8	2.1889	1.0872	2.6950	2.0752	3.6214	3.2930	3.1294		4.1937	4.1937	3.9503	3.9503
H9	3.3205	4.2833	2.0901	5.5317	1.0859	6.7955	3.9503	4.1937		1.8512	7.2914	7.5227
H10	3.3205	4.2833	2.0901	5.5317	1.0859	6.7955	3.9503	4.1937	1.8512		7.5227	7.2914
H11	4.2833	3.3205	5.5317	2.0901	6.7955	1.0859	4.1937	3.9503	7.2914	7.5227		1.8512
H12	4.2833	3.3205	5.5317	2.0901	6.7955	1.0859	4.1937	3.9503	7.5227	7.2914	1.8512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.648	C1	C2	H8	117.145
C1	C3	C5	179.730	C2	C1	C3	123.648
C2	C1	H7	117.145	C2	C4	C6	179.730
C3	C1	H7	119.207	C3	C5	H9	121.532
C3	C5	H10	121.532	C4	C2	H8	119.207
C4	C6	H11	121.532	C4	C6	H12	121.532
H9	C5	H10	116.936	H11	C6	H12	116.936

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

using model chemistry: B2PLYP/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	0.149
4	C	0.149
5	C	-0.535
6	C	-0.535
7	H	0.225
8	H	0.225
9	H	0.232
10	H	0.232
11	H	0.232
12	H	0.232

	x	y	z
x	8.413	5.906	0.000
y	5.906	19.703	0.000
z	0.000	0.000	5.391

<r²>	243.794
(<r²>)^1/2	15.614

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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