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	hartrees
Energy at 0K	-231.669623
Energy at 298.15K	-231.662006
HF Energy	-230.569742
Nuclear repulsion energy	177.277206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3336	3336	0.00
2	A_g	3303	3303	0.00
3	A_g	2211	2211	0.00
4	A_g	1642	1642	0.00
5	A_g	1523	1523	0.00
6	A_g	1255	1255	0.00
7	A_g	1124	1124	0.00
8	A_g	996	996	0.00
9	A_g	579	579	0.00
10	A_g	256	256	0.00
11	A_u	3382	3382	11.76
12	A_u	1111	1111	1.22
13	A_u	1011	1011	34.59
14	A_u	533	533	2.86
15	A_u	390	390	10.85
16	A_u	84	84	0.21
17	B_g	3382	3382	0.00
18	B_g	1113	1113	0.00
19	B_g	994	994	0.00
20	B_g	736	736	0.00
21	B_g	362	362	0.00
22	B_u	3342	3342	10.06
23	B_u	3303	3303	23.26
24	B_u	2217	2217	146.15
25	B_u	1594	1594	1.54
26	B_u	1375	1375	29.68
27	B_u	1197	1197	0.64
28	B_u	997	997	106.06
29	B_u	598	598	26.87
30	B_u	133	133	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.327	0.661	0.000
C2	0.327	-0.661	0.000
C3	0.327	1.788	0.000
C4	-0.327	-1.788	0.000
C5	0.980	2.910	0.000
C6	-0.980	-2.910	0.000
H7	-1.406	0.681	0.000
H8	1.406	-0.681	0.000
H9	1.261	3.395	0.922
H10	1.261	3.395	-0.922
H11	-1.261	-3.395	0.922
H12	-1.261	-3.395	-0.922

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4754	1.3035	2.4495	2.6010	3.6300	1.0792	2.1924	3.2938	3.2938	4.2634	4.2634
C2	1.4754		2.4495	1.3035	3.6300	2.6010	2.1924	1.0792	4.2634	4.2634	3.2938	3.2938
C3	1.3035	2.4495		3.6362	1.2975	4.8766	2.0571	2.6948	2.0747	2.0747	5.4994	5.4994
C4	2.4495	1.3035	3.6362		4.8766	1.2975	2.6948	2.0571	5.4994	5.4994	2.0747	2.0747
C5	2.6010	3.6300	1.2975	4.8766		6.1406	3.2652	3.6159	1.0792	1.0792	6.7547	6.7547
C6	3.6300	2.6010	4.8766	1.2975	6.1406		3.6159	3.2652	6.7547	6.7547	1.0792	1.0792
H7	1.0792	2.1924	2.0571	2.6948	3.2652	3.6159		3.1250	3.9158	3.9158	4.1817	4.1817
H8	2.1924	1.0792	2.6948	2.0571	3.6159	3.2652	3.1250		4.1817	4.1817	3.9158	3.9158
H9	3.2938	4.2634	2.0747	5.4994	1.0792	6.7547	3.9158	4.1817		1.8436	7.2439	7.4749
H10	3.2938	4.2634	2.0747	5.4994	1.0792	6.7547	3.9158	4.1817	1.8436		7.4749	7.2439
H11	4.2634	3.2938	5.4994	2.0747	6.7547	1.0792	4.1817	3.9158	7.2439	7.4749		1.8436
H12	4.2634	3.2938	5.4994	2.0747	6.7547	1.0792	4.1817	3.9158	7.4749	7.2439	1.8436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.518	C1	C2	H8	117.393
C1	C3	C5	179.943	C2	C1	C3	123.518
C2	C1	H7	117.393	C2	C4	C6	179.943
C3	C1	H7	119.090	C3	C5	H9	121.331
C3	C5	H10	121.331	C4	C2	H8	119.090
C4	C6	H11	121.331	C4	C6	H12	121.331
H9	C5	H10	117.338	H11	C6	H12	117.338

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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