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	hartrees
Energy at 0K	-231.287160
Energy at 298.15K	-231.291361
HF Energy	-230.617948
Nuclear repulsion energy	177.143001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3267	3023	0.00
2	A_g	3238	2996	0.00
3	A_g	2135	1976	0.00
4	A_g	1584	1466	0.00
5	A_g	1470	1360	0.00
6	A_g	1221	1130	0.00
7	A_g	1089	1008	0.00
8	A_g	943	873	0.00
9	A_g	564	522	0.00
10	A_g	245	227	0.00
11	A_u	3320	3072	6.63
12	A_u	1073	993	0.52
13	A_u	965	893	39.80
14	A_u	513	475	3.58
15	A_u	370	342	16.37
16	A_u	78	72	0.38
17	B_g	3320	3072	0.00
18	B_g	1075	995	0.00
19	B_g	950	879	0.00
20	B_g	713	660	0.00
21	B_g	342	316	0.00
22	B_u	3274	3029	6.95
23	B_u	3238	2996	13.17
24	B_u	2143	1983	108.08
25	B_u	1536	1421	0.22
26	B_u	1333	1234	14.66
27	B_u	1153	1067	0.98
28	B_u	944	873	113.16
29	B_u	575	532	32.67
30	B_u	129	119	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.328	0.658	0.000
C2	0.328	-0.658	0.000
C3	0.328	1.787	0.000
C4	-0.328	-1.787	0.000
C5	0.986	2.909	0.000
C6	-0.986	-2.909	0.000
H7	-1.410	0.676	0.000
H8	1.410	-0.676	0.000
H9	1.269	3.393	0.923
H10	1.269	3.393	-0.923
H11	-1.269	-3.393	0.923
H12	-1.269	-3.393	-0.923

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4708	1.3064	2.4453	2.6067	3.6271	1.0817	2.1910	3.2993	3.2993	4.2603	4.2603
C2	1.4708		2.4453	1.3064	3.6271	2.6067	2.1910	1.0817	4.2603	4.2603	3.2993	3.2993
C3	1.3064	2.4453		3.6345	1.3003	4.8768	2.0635	2.6900	2.0775	2.0775	5.4994	5.4994
C4	2.4453	1.3064	3.6345		4.8768	1.3003	2.6900	2.0635	5.4994	5.4994	2.0775	2.0775
C5	2.6067	3.6271	1.3003	4.8768		6.1432	3.2756	3.6095	1.0804	1.0804	6.7570	6.7570
C6	3.6271	2.6067	4.8768	1.3003	6.1432		3.6095	3.2756	6.7570	6.7570	1.0804	1.0804
H7	1.0817	2.1910	2.0635	2.6900	3.2756	3.6095		3.1270	3.9261	3.9261	4.1749	4.1749
H8	2.1910	1.0817	2.6900	2.0635	3.6095	3.2756	3.1270		4.1749	4.1749	3.9261	3.9261
H9	3.2993	4.2603	2.0775	5.4994	1.0804	6.7570	3.9261	4.1749		1.8469	7.2455	7.4772
H10	3.2993	4.2603	2.0775	5.4994	1.0804	6.7570	3.9261	4.1749	1.8469		7.4772	7.2455
H11	4.2603	3.2993	5.4994	2.0775	6.7570	1.0804	4.1749	3.9261	7.2455	7.4772		1.8469
H12	4.2603	3.2993	5.4994	2.0775	6.7570	1.0804	4.1749	3.9261	7.4772	7.2455	1.8469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.294	C1	C2	H8	117.457
C1	C3	C5	179.791	C2	C1	C3	123.294
C2	C1	H7	117.457	C2	C4	C6	179.791
C3	C1	H7	119.249	C3	C5	H9	121.266
C3	C5	H10	121.266	C4	C2	H8	119.249
C4	C6	H11	121.266	C4	C6	H12	121.266
H9	C5	H10	117.468	H11	C6	H12	117.468

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

using model chemistry: CISD/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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All results from a given calculation for C6H6 (1,2,4,5-Hexatetraene)

using model chemistry: CISD/6-311G*

States and conformations

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