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	hartrees
Energy at 0K	-232.078968
Energy at 298.15K	-232.082940
HF Energy	-232.078968
Nuclear repulsion energy	176.683312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3144	3027	0.00
2	A_g	3115	2999	0.00
3	A_g	2038	1962	0.00
4	A_g	1510	1453	0.00
5	A_g	1401	1349	0.00
6	A_g	1178	1134	0.00
7	A_g	1042	1003	0.00
8	A_g	869	836	0.00
9	A_g	540	520	0.00
10	A_g	233	224	0.00
11	A_u	3187	3068	8.46
12	A_u	1015	977	0.02
13	A_u	926	891	39.89
14	A_u	489	471	3.44
15	A_u	354	341	13.56
16	A_u	85	82	0.62
17	B_g	3187	3068	0.00
18	B_g	1017	979	0.00
19	B_g	891	858	0.00
20	B_g	679	654	0.00
21	B_g	318	306	0.00
22	B_u	3153	3036	7.75
23	B_u	3115	2999	29.86
24	B_u	2062	1985	116.73
25	B_u	1461	1407	0.68
26	B_u	1274	1227	12.14
27	B_u	1114	1072	2.80
28	B_u	869	837	115.31
29	B_u	549	528	30.46
30	B_u	123	118	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.324	0.655	0.000
C2	0.324	-0.655	0.000
C3	0.324	1.795	0.000
C4	-0.324	-1.795	0.000
C5	0.970	2.925	0.000
C6	-0.970	-2.925	0.000
H7	-1.413	0.670	0.000
H8	1.413	-0.670	0.000
H9	1.251	3.421	0.927
H10	1.251	3.421	-0.927
H11	-1.251	-3.421	0.927
H12	-1.251	-3.421	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4620	1.3119	2.4506	2.6131	3.6382	1.0889	2.1852	3.3153	3.3153	4.2818	4.2818
C2	1.4620		2.4506	1.3119	3.6382	2.6131	2.1852	1.0889	4.2818	4.2818	3.3153	3.3153
C3	1.3119	2.4506		3.6490	1.3013	4.8949	2.0699	2.6954	2.0883	2.0883	5.5275	5.5275
C4	2.4506	1.3119	3.6490		4.8949	1.3013	2.6954	2.0699	5.5275	5.5275	2.0883	2.0883
C5	2.6131	3.6382	1.3013	4.8949		6.1638	3.2808	3.6228	1.0883	1.0883	6.7873	6.7873
C6	3.6382	2.6131	4.8949	1.3013	6.1638		3.6228	3.2808	6.7873	6.7873	1.0883	1.0883
H7	1.0889	2.1852	2.0699	2.6954	3.2808	3.6228		3.1280	3.9401	3.9401	4.1981	4.1981
H8	2.1852	1.0889	2.6954	2.0699	3.6228	3.2808	3.1280		4.1981	4.1981	3.9401	3.9401
H9	3.3153	4.2818	2.0883	5.5275	1.0883	6.7873	3.9401	4.1981		1.8542	7.2853	7.5175
H10	3.3153	4.2818	2.0883	5.5275	1.0883	6.7873	3.9401	4.1981	1.8542		7.5175	7.2853
H11	4.2818	3.3153	5.5275	2.0883	6.7873	1.0883	4.1981	3.9401	7.2853	7.5175		1.8542
H12	4.2818	3.3153	5.5275	2.0883	6.7873	1.0883	4.1981	3.9401	7.5175	7.2853	1.8542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.033	C1	C2	H8	117.130
C1	C3	C5	179.888	C2	C1	C3	124.033
C2	C1	H7	117.130	C2	C4	C6	179.888
C3	C1	H7	118.837	C3	C5	H9	121.583
C3	C5	H10	121.583	C4	C2	H8	118.837
C4	C6	H11	121.583	C4	C6	H12	121.583
H9	C5	H10	116.834	H11	C6	H12	116.834

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

using model chemistry: B3PW91/6-311G*

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	-0.315
2	C	-0.315
3	C	0.153
4	C	0.153
5	C	-0.550
6	C	-0.550
7	H	0.233
8	H	0.233
9	H	0.239
10	H	0.239
11	H	0.239
12	H	0.239

	x	y	z
x	8.448	6.025	0.000
y	6.025	20.370	0.000
z	0.000	0.000	5.418

<r²>	242.869
(<r²>)^1/2	15.584

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

using model chemistry: B3PW91/6-311G*

States and conformations

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