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	hartrees
Energy at 0K	-231.992540
Energy at 298.15K	-231.996545
HF Energy	-231.682324
Nuclear repulsion energy	176.836881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3162	3033	0.00
2	A_g	3137	3009	0.00
3	A_g	2017	1935	0.00
4	A_g	1506	1445	0.00
5	A_g	1405	1348	0.00
6	A_g	1172	1125	0.00
7	A_g	1040	997	0.00
8	A_g	887	851	0.00
9	A_g	538	516	0.00
10	A_g	232	223	0.00
11	A_u	3212	3082	3.00
12	A_u	1019	978	1.29
13	A_u	931	893	35.56
14	A_u	493	473	3.27
15	A_u	351	337	11.53
16	A_u	83	80	0.52
17	B_g	3212	3082	0.00
18	B_g	1021	980	0.00
19	B_g	900	863	0.00
20	B_g	681	653	0.00
21	B_g	316	304	0.00
22	B_u	3171	3042	4.12
23	B_u	3137	3010	15.11
24	B_u	2038	1955	104.78
25	B_u	1469	1410	0.32
26	B_u	1272	1221	14.10
27	B_u	1106	1061	2.38
28	B_u	887	851	99.24
29	B_u	546	523	29.62
30	B_u	123	118	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.326	0.655	0.000
C2	0.326	-0.655	0.000
C3	0.326	1.793	0.000
C4	-0.326	-1.793	0.000
C5	0.978	2.921	0.000
C6	-0.978	-2.921	0.000
H7	-1.410	0.670	0.000
H8	1.410	-0.670	0.000
H9	1.258	3.409	0.925
H10	1.258	3.409	-0.925
H11	-1.258	-3.409	0.925
H12	-1.258	-3.409	-0.925

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4632	1.3116	2.4475	2.6143	3.6345	1.0835	2.1837	3.3088	3.3088	4.2703	4.2703
C2	1.4632		2.4475	1.3116	3.6345	2.6143	2.1837	1.0835	4.2703	4.2703	3.3088	3.3088
C3	1.3116	2.4475		3.6442	1.3027	4.8905	2.0671	2.6906	2.0820	2.0820	5.5153	5.5153
C4	2.4475	1.3116	3.6442		4.8905	1.3027	2.6906	2.0671	5.5153	5.5153	2.0820	2.0820
C5	2.6143	3.6345	1.3027	4.8905		6.1601	3.2809	3.6168	1.0826	1.0826	6.7760	6.7760
C6	3.6345	2.6143	4.8905	1.3027	6.1601		3.6168	3.2809	6.7760	6.7760	1.0826	1.0826
H7	1.0835	2.1837	2.0671	2.6906	3.2809	3.6168		3.1216	3.9332	3.9332	4.1851	4.1851
H8	2.1837	1.0835	2.6906	2.0671	3.6168	3.2809	3.1216		4.1851	4.1851	3.9332	3.9332
H9	3.3088	4.2703	2.0820	5.5153	1.0826	6.7760	3.9332	4.1851		1.8498	7.2666	7.4984
H10	3.3088	4.2703	2.0820	5.5153	1.0826	6.7760	3.9332	4.1851	1.8498		7.4984	7.2666
H11	4.2703	3.3088	5.5153	2.0820	6.7760	1.0826	4.1851	3.9332	7.2666	7.4984		1.8498
H12	4.2703	3.3088	5.5153	2.0820	6.7760	1.0826	4.1851	3.9332	7.4984	7.2666	1.8498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.692	C1	C2	H8	117.287
C1	C3	C5	179.822	C2	C1	C3	123.692
C2	C1	H7	117.287	C2	C4	C6	179.822
C3	C1	H7	119.021	C3	C5	H9	121.311
C3	C5	H10	121.311	C4	C2	H8	119.021
C4	C6	H11	121.311	C4	C6	H12	121.311
H9	C5	H10	117.378	H11	C6	H12	117.378

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.094
2	C	-0.094
3	C	0.046
4	C	0.046
5	C	-0.380
6	C	-0.380
7	H	0.148
8	H	0.148
9	H	0.140
10	H	0.140
11	H	0.140
12	H	0.140

	x	y	z
x	9.197	5.670	0.000
y	5.670	20.369	0.000
z	0.000	0.000	6.242

<r²>	242.748
(<r²>)^1/2	15.580

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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