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	hartrees
Energy at 0K	-232.092359
Energy at 298.15K	-232.096375
HF Energy	-232.092359
Nuclear repulsion energy	176.970533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3173	3035	0.00
2	A_g	3143	3007	0.00
3	A_g	2069	1979	0.00
4	A_g	1515	1449	0.00
5	A_g	1399	1338	0.00
6	A_g	1173	1122	0.00
7	A_g	1049	1003	0.00
8	A_g	894	855	0.00
9	A_g	546	522	0.00
10	A_g	233	223	0.00
11	A_u	3225	3084	4.03
12	A_u	1021	976	0.42
13	A_u	923	883	39.36
14	A_u	484	463	3.16
15	A_u	358	342	15.91
16	A_u	78	74	0.39
17	B_g	3225	3084	0.00
18	B_g	1022	978	0.00
19	B_g	897	858	0.00
20	B_g	681	652	0.00
21	B_g	327	313	0.00
22	B_u	3181	3043	6.38
23	B_u	3144	3007	14.94
24	B_u	2083	1993	142.63
25	B_u	1465	1401	1.04
26	B_u	1265	1210	13.53
27	B_u	1118	1069	1.32
28	B_u	895	856	110.25
29	B_u	556	531	33.53
30	B_u	122	117	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.328	0.658	0.000
C2	0.328	-0.658	0.000
C3	0.328	1.790	0.000
C4	-0.328	-1.790	0.000
C5	0.992	2.908	0.000
C6	-0.992	-2.908	0.000
H7	-1.415	0.673	0.000
H8	1.415	-0.673	0.000
H9	1.335	3.356	0.928
H10	1.335	3.356	-0.928
H11	-1.335	-3.356	0.928
H12	-1.335	-3.356	-0.928

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4712	1.3080	2.4479	2.6088	3.6279	1.0865	2.1930	3.3026	3.3026	4.2416	4.2416
C2	1.4712		2.4479	1.3080	3.6279	2.6088	2.1930	1.0865	4.2416	4.2416	3.3026	3.3026
C3	1.3080	2.4479		3.6389	1.3009	4.8800	2.0700	2.6914	2.0808	2.0808	5.4871	5.4871
C4	2.4479	1.3080	3.6389		4.8800	1.3009	2.6914	2.0700	5.4871	5.4871	2.0808	2.0808
C5	2.6088	3.6279	1.3009	4.8800		6.1459	3.2847	3.6061	1.0861	1.0861	6.7471	6.7471
C6	3.6279	2.6088	4.8800	1.3009	6.1459		3.6061	3.2847	6.7471	6.7471	1.0861	1.0861
H7	1.0865	2.1930	2.0700	2.6914	3.2847	3.6061		3.1329	3.9527	3.9527	4.1353	4.1353
H8	2.1930	1.0865	2.6914	2.0700	3.6061	3.2847	3.1329		4.1353	4.1353	3.9527	3.9527
H9	3.3026	4.2416	2.0808	5.4871	1.0861	6.7471	3.9527	4.1353		1.8559	7.2242	7.4588
H10	3.3026	4.2416	2.0808	5.4871	1.0861	6.7471	3.9527	4.1353	1.8559		7.4588	7.2242
H11	4.2416	3.3026	5.4871	2.0808	6.7471	1.0861	4.1353	3.9527	7.2242	7.4588		1.8559
H12	4.2416	3.3026	5.4871	2.0808	6.7471	1.0861	4.1353	3.9527	7.4588	7.2242	1.8559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.369	C1	C2	H8	117.270
C1	C3	C5	179.455	C2	C1	C3	123.369
C2	C1	H7	117.270	C2	C4	C6	179.455
C3	C1	H7	119.361	C3	C5	H9	121.057
C3	C5	H10	121.057	C4	C2	H8	119.361
C4	C6	H11	121.057	C4	C6	H12	121.057
H9	C5	H10	117.395	H11	C6	H12	117.395

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

using model chemistry: wB97X-D/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	-0.150
2	C	-0.150
3	C	-0.011
4	C	-0.011
5	C	-0.275
6	C	-0.275
7	H	0.143
8	H	0.143
9	H	0.146
10	H	0.146
11	H	0.146
12	H	0.146

	x	y	z
x	8.606	6.015	0.000
y	6.015	19.737	0.000
z	0.000	0.000	5.484

<r²>	241.654
(<r²>)^1/2	15.545

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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