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	hartrees
Energy at 0K	-231.395978
Energy at 298.15K	-231.399945
HF Energy	-230.583332
Nuclear repulsion energy	176.317400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3236	3024	0.00
2	A_g	3221	3010	0.00
3	A_g	2053	1918	0.00
4	A_g	1545	1444	0.00
5	A_g	1440	1345	0.00
6	A_g	1200	1121	0.00
7	A_g	1062	993	0.00
8	A_g	889	830	0.00
9	A_g	543	507	0.00
10	A_g	232	216	0.00
11	A_u	3313	3096	5.29
12	A_u	1041	973	0.29
13	A_u	935	874	31.79
14	A_u	491	459	4.64
15	A_u	342	319	8.13
16	A_u	78	73	0.28
17	B_g	3313	3096	0.00
18	B_g	1043	975	0.00
19	B_g	898	839	0.00
20	B_g	680	636	0.00
21	B_g	319	298	0.00
22	B_u	3243	3030	6.31
23	B_u	3222	3010	12.50
24	B_u	2069	1933	29.20
25	B_u	1511	1412	1.70
26	B_u	1297	1212	9.22
27	B_u	1118	1045	1.19
28	B_u	889	831	98.10
29	B_u	544	509	19.22
30	B_u	121	113	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	-0.331	0.653	0.000
C2	0.331	-0.653	0.000
C3	0.331	1.794	0.000
C4	-0.331	-1.794	0.000
C5	0.992	2.925	0.000
C6	-0.992	-2.925	0.000
H7	-1.415	0.665	0.000
H8	1.415	-0.665	0.000
H9	1.276	3.411	0.924
H10	1.276	3.411	-0.924
H11	-1.276	-3.411	0.924
H12	-1.276	-3.411	-0.924

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4635	1.3187	2.4466	2.6291	3.6384	1.0840	2.1871	3.3230	3.3230	4.2733	4.2733
C2	1.4635		2.4466	1.3187	3.6384	2.6291	2.1871	1.0840	4.2733	4.2733	3.3230	3.3230
C3	1.3187	2.4466		3.6480	1.3104	4.9006	2.0782	2.6875	2.0886	2.0886	5.5249	5.5249
C4	2.4466	1.3187	3.6480		4.9006	1.3104	2.6875	2.0782	5.5249	5.5249	2.0886	2.0886
C5	2.6291	3.6384	1.3104	4.9006		6.1772	3.3012	3.6151	1.0816	1.0816	6.7928	6.7928
C6	3.6384	2.6291	4.9006	1.3104	6.1772		3.6151	3.3012	6.7928	6.7928	1.0816	1.0816
H7	1.0840	2.1871	2.0782	2.6875	3.3012	3.6151		3.1265	3.9536	3.9536	4.1820	4.1820
H8	2.1871	1.0840	2.6875	2.0782	3.6151	3.3012	3.1265		4.1820	4.1820	3.9536	3.9536
H9	3.3230	4.2733	2.0886	5.5249	1.0816	6.7928	3.9536	4.1820		1.8472	7.2837	7.5143
H10	3.3230	4.2733	2.0886	5.5249	1.0816	6.7928	3.9536	4.1820	1.8472		7.5143	7.2837
H11	4.2733	3.3230	5.5249	2.0886	6.7928	1.0816	4.1820	3.9536	7.2837	7.5143		1.8472
H12	4.2733	3.3230	5.5249	2.0886	6.7928	1.0816	4.1820	3.9536	7.5143	7.2837	1.8472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.049	C1	C2	H8	117.524
C1	C3	C5	179.772	C2	C1	C3	123.049
C2	C1	H7	117.524	C2	C4	C6	179.772
C3	C1	H7	119.427	C3	C5	H9	121.361
C3	C5	H10	121.361	C4	C2	H8	119.427
C4	C6	H11	121.361	C4	C6	H12	121.361
H9	C5	H10	117.278	H11	C6	H12	117.278

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

using model chemistry: MP2=FULL/6-31G**

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: MP2=FULL/6-31G**

States and conformations

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