All results from a given calculation for C₂₄H₁₂ (Coronene)

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-920.788053
Energy at 298.15K
HF Energy	-920.788053
Nuclear repulsion energy	1821.518783

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31+G**

A	B	C
0.01102	0.01102	0.00551

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.432	0.000
C2	1.240	0.716	0.000
C3	1.240	-0.716	0.000
C4	0.000	-1.432	0.000
C5	-1.240	-0.716	0.000
C6	-1.240	0.716	0.000
C7	0.000	2.863	0.000
C8	2.480	1.432	0.000
C9	2.480	-1.432	0.000
C10	0.000	-2.863	0.000
C11	-2.480	-1.432	0.000
C12	-2.480	1.432	0.000
C13	1.252	3.551	0.000
C14	2.449	2.860	0.000
C15	3.701	0.691	0.000
C16	3.701	-0.691	0.000
C17	2.449	-2.860	0.000
C18	1.252	-3.551	0.000
C19	-1.252	-3.551	0.000
C20	-2.449	-2.860	0.000
C21	-3.701	-0.691	0.000
C22	-3.701	0.691	0.000
C23	-2.449	2.860	0.000
C24	-1.252	3.551	0.000
H25	1.249	4.646	0.000
H26	3.399	3.405	0.000
H27	4.649	1.241	0.000
H28	4.649	-1.241	0.000
H29	3.399	-3.405	0.000
H30	1.249	-4.646	0.000
H31	-1.249	-4.646	0.000
H32	-3.399	-3.405	0.000
H33	-4.649	-1.241	0.000
H34	-4.649	1.241	0.000
H35	-3.399	3.405	0.000
H36	-1.249	4.646	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	C15	C16	C17	C18	C19	C20	C21	C22	C23	C24	H25	H26	H27	H28	H29	H30	H31	H32	H33	H34	H35	H36
C1		1.4322	2.4806	2.8644	2.4806	1.4322	1.4310	2.4796	3.7881	4.2954	3.7881	2.4796	2.4612	2.8350	3.7748	4.2672	4.9417	5.1382	5.1382	4.9417	4.2672	3.7748	2.8350	2.4612	3.4484	3.9303	4.6524	5.3625	5.9122	6.2056	6.2056	5.9122	5.3625	4.6524	3.9303	3.4484
C2	1.4322		1.4322	2.4806	2.8644	2.4806	2.4796	1.4310	2.4796	3.7881	4.2954	3.7881	2.8350	2.4612	2.4612	2.8350	3.7748	4.2672	4.9417	5.1382	5.1382	4.9417	4.2672	3.7748	3.9303	3.4484	3.4484	3.9303	4.6524	5.3625	5.9122	6.2056	6.2056	5.9122	5.3625	4.6524
C3	2.4806	1.4322		1.4322	2.4806	2.8644	3.7881	2.4796	1.4310	2.4796	3.7881	4.2954	4.2672	3.7748	2.8350	2.4612	2.4612	2.8350	3.7748	4.2672	4.9417	5.1382	5.1382	4.9417	5.3625	4.6524	3.9303	3.4484	3.4484	3.9303	4.6524	5.3625	5.9122	6.2056	6.2056	5.9122
C4	2.8644	2.4806	1.4322		1.4322	2.4806	4.2954	3.7881	2.4796	1.4310	2.4796	3.7881	5.1382	4.9417	4.2672	3.7748	2.8350	2.4612	2.4612	2.8350	3.7748	4.2672	4.9417	5.1382	6.2056	5.9122	5.3625	4.6524	3.9303	3.4484	3.4484	3.9303	4.6524	5.3625	5.9122	6.2056
C5	2.4806	2.8644	2.4806	1.4322		1.4322	3.7881	4.2954	3.7881	2.4796	1.4310	2.4796	4.9417	5.1382	5.1382	4.9417	4.2672	3.7748	2.8350	2.4612	2.4612	2.8350	3.7748	4.2672	5.9122	6.2056	6.2056	5.9122	5.3625	4.6524	3.9303	3.4484	3.4484	3.9303	4.6524	5.3625
C6	1.4322	2.4806	2.8644	2.4806	1.4322		2.4796	3.7881	4.2954	3.7881	2.4796	1.4310	3.7748	4.2672	4.9417	5.1382	5.1382	4.9417	4.2672	3.7748	2.8350	2.4612	2.4612	2.8350	4.6524	5.3625	5.9122	6.2056	6.2056	5.9122	5.3625	4.6524	3.9303	3.4484	3.4484	3.9303
C7	1.4310	2.4796	3.7881	4.2954	3.7881	2.4796		2.8632	4.9592	5.7264	4.9592	2.8632	1.4286	2.4492	4.2916	5.1316	6.2252	6.5353	6.5353	6.2252	5.1316	4.2916	2.4492	1.4286	2.1773	3.4422	4.9234	6.2013	7.1307	7.6128	7.6128	7.1307	6.2013	4.9234	3.4422	2.1773
C8	2.4796	1.4310	2.4796	3.7881	4.2954	3.7881	2.8632		2.8632	4.9592	5.7264	4.9592	2.4492	1.4286	1.4286	2.4492	4.2916	5.1316	6.2252	6.5353	6.5353	6.2252	5.1316	4.2916	3.4422	2.1773	2.1773	3.4422	4.9234	6.2013	7.1307	7.6128	7.6128	7.1307	6.2013	4.9234
C9	3.7881	2.4796	1.4310	2.4796	3.7881	4.2954	4.9592	2.8632		2.8632	4.9592	5.7264	5.1316	4.2916	2.4492	1.4286	1.4286	2.4492	4.2916	5.1316	6.2252	6.5353	6.5353	6.2252	6.2013	4.9234	3.4422	2.1773	2.1773	3.4422	4.9234	6.2013	7.1307	7.6128	7.6128	7.1307
C10	4.2954	3.7881	2.4796	1.4310	2.4796	3.7881	5.7264	4.9592	2.8632		2.8632	4.9592	6.5353	6.2252	5.1316	4.2916	2.4492	1.4286	1.4286	2.4492	4.2916	5.1316	6.2252	6.5353	7.6128	7.1307	6.2013	4.9234	3.4422	2.1773	2.1773	3.4422	4.9234	6.2013	7.1307	7.6128
C11	3.7881	4.2954	3.7881	2.4796	1.4310	2.4796	4.9592	5.7264	4.9592	2.8632		2.8632	6.2252	6.5353	6.5353	6.2252	5.1316	4.2916	2.4492	1.4286	1.4286	2.4492	4.2916	5.1316	7.1307	7.6128	7.6128	7.1307	6.2013	4.9234	3.4422	2.1773	2.1773	3.4422	4.9234	6.2013
C12	2.4796	3.7881	4.2954	3.7881	2.4796	1.4310	2.8632	4.9592	5.7264	4.9592	2.8632		4.2916	5.1316	6.2252	6.5353	6.5353	6.2252	5.1316	4.2916	2.4492	1.4286	1.4286	2.4492	4.9234	6.2013	7.1307	7.6128	7.6128	7.1307	6.2013	4.9234	3.4422	2.1773	2.1773	3.4422
C13	2.4612	2.8350	4.2672	5.1382	4.9417	3.7748	1.4286	2.4492	5.1316	6.5353	6.2252	4.2916		1.3823	3.7653	4.8985	6.5218	7.1021	7.5307	7.4027	6.5218	5.7198	3.7653	2.5043	1.0953	2.1521	4.1074	5.8739	7.2800	8.1974	8.5706	8.3680	7.6016	6.3366	4.6537	2.7307
C14	2.8350	2.4612	3.7748	4.9417	5.1382	4.2672	2.4492	1.4286	4.2916	6.2252	6.5353	5.1316	1.3823		2.5042	3.7653	5.7198	6.5218	7.4027	7.5307	7.1021	6.5218	4.8985	3.7653	2.1521	1.0953	2.7307	4.6537	6.3366	7.6016	8.3680	8.5706	8.1974	7.2800	5.8739	4.1074
C15	3.7748	2.4612	2.8350	4.2672	5.1382	4.9417	4.2916	1.4286	2.4492	5.1316	6.5353	6.2252	3.7653	2.5042		1.3823	3.7653	4.8985	6.5218	7.1021	7.5307	7.4027	6.5218	5.7198	4.6537	2.7307	1.0953	2.1521	4.1074	5.8739	7.2800	8.1974	8.5706	8.3680	7.6016	6.3366
C16	4.2672	2.8350	2.4612	3.7748	4.9417	5.1382	5.1316	2.4492	1.4286	4.2916	6.2252	6.5353	4.8985	3.7653	1.3823		2.5042	3.7653	5.7198	6.5218	7.4027	7.5307	7.1021	6.5218	5.8739	4.1074	2.1521	1.0953	2.7307	4.6537	6.3366	7.6016	8.3680	8.5706	8.1974	7.2800
C17	4.9417	3.7748	2.4612	2.8350	4.2672	5.1382	6.2252	4.2916	1.4286	2.4492	5.1316	6.5353	6.5218	5.7198	3.7653	2.5042		1.3823	3.7653	4.8985	6.5218	7.1021	7.5307	7.4027	7.6016	6.3366	4.6537	2.7307	1.0953	2.1521	4.1074	5.8739	7.2800	8.1974	8.5706	8.3680
C18	5.1382	4.2672	2.8350	2.4612	3.7748	4.9417	6.5353	5.1316	2.4492	1.4286	4.2916	6.2252	7.1021	6.5218	4.8985	3.7653	1.3823		2.5043	3.7653	5.7198	6.5218	7.4027	7.5307	8.1974	7.2800	5.8739	4.1074	2.1521	1.0953	2.7307	4.6537	6.3366	7.6016	8.3680	8.5706
C19	5.1382	4.9417	3.7748	2.4612	2.8350	4.2672	6.5353	6.2252	4.2916	1.4286	2.4492	5.1316	7.5307	7.4027	6.5218	5.7198	3.7653	2.5043		1.3823	3.7653	4.8985	6.5218	7.1021	8.5706	8.3680	7.6016	6.3366	4.6537	2.7307	1.0953	2.1521	4.1074	5.8739	7.2800	8.1974
C20	4.9417	5.1382	4.2672	2.8350	2.4612	3.7748	6.2252	6.5353	5.1316	2.4492	1.4286	4.2916	7.4027	7.5307	7.1021	6.5218	4.8985	3.7653	1.3823		2.5042	3.7653	5.7198	6.5218	8.3680	8.5706	8.1974	7.2800	5.8739	4.1074	2.1521	1.0953	2.7307	4.6537	6.3366	7.6016
C21	4.2672	5.1382	4.9417	3.7748	2.4612	2.8350	5.1316	6.5353	6.2252	4.2916	1.4286	2.4492	6.5218	7.1021	7.5307	7.4027	6.5218	5.7198	3.7653	2.5042		1.3823	3.7653	4.8985	7.2800	8.1974	8.5706	8.3680	7.6016	6.3366	4.6537	2.7307	1.0953	2.1521	4.1074	5.8739
C22	3.7748	4.9417	5.1382	4.2672	2.8350	2.4612	4.2916	6.2252	6.5353	5.1316	2.4492	1.4286	5.7198	6.5218	7.4027	7.5307	7.1021	6.5218	4.8985	3.7653	1.3823		2.5042	3.7653	6.3366	7.6016	8.3680	8.5706	8.1974	7.2800	5.8739	4.1074	2.1521	1.0953	2.7307	4.6537
C23	2.8350	4.2672	5.1382	4.9417	3.7748	2.4612	2.4492	5.1316	6.5353	6.2252	4.2916	1.4286	3.7653	4.8985	6.5218	7.1021	7.5307	7.4027	6.5218	5.7198	3.7653	2.5042		1.3823	4.1074	5.8739	7.2800	8.1974	8.5706	8.3680	7.6016	6.3366	4.6537	2.7307	1.0953	2.1521
C24	2.4612	3.7748	4.9417	5.1382	4.2672	2.8350	1.4286	4.2916	6.2252	6.5353	5.1316	2.4492	2.5043	3.7653	5.7198	6.5218	7.4027	7.5307	7.1021	6.5218	4.8985	3.7653	1.3823		2.7307	4.6537	6.3366	7.6016	8.3680	8.5706	8.1974	7.2800	5.8739	4.1074	2.1521	1.0953
H25	3.4484	3.9303	5.3625	6.2056	5.9122	4.6524	2.1773	3.4422	6.2013	7.6128	7.1307	4.9234	1.0953	2.1521	4.6537	5.8739	7.6016	8.1974	8.5706	8.3680	7.2800	6.3366	4.1074	2.7307		2.4826	4.8114	6.7985	8.3336	9.2928	9.6228	9.2971	8.3336	6.8102	4.8114	2.4986
H26	3.9303	3.4484	4.6524	5.9122	6.2056	5.3625	3.4422	2.1773	4.9234	7.1307	7.6128	6.2013	2.1521	1.0953	2.7307	4.1074	6.3366	7.2800	8.3680	8.5706	8.1974	7.6016	5.8739	4.6537	2.4826		2.4986	4.8114	6.8102	8.3336	9.2971	9.6228	9.2928	8.3336	6.7985	4.8114
H27	4.6524	3.4484	3.9303	5.3625	6.2056	5.9122	4.9234	2.1773	3.4422	6.2013	7.6128	7.1307	4.1074	2.7307	1.0953	2.1521	4.6537	5.8739	7.6016	8.1974	8.5706	8.3680	7.2800	6.3366	4.8114	2.4986		2.4826	4.8114	6.7985	8.3336	9.2928	9.6228	9.2971	8.3336	6.8102
H28	5.3625	3.9303	3.4484	4.6524	5.9122	6.2056	6.2013	3.4422	2.1773	4.9234	7.1307	7.6128	5.8739	4.6537	2.1521	1.0953	2.7307	4.1074	6.3366	7.2800	8.3680	8.5706	8.1974	7.6016	6.7985	4.8114	2.4826		2.4986	4.8114	6.8102	8.3336	9.2971	9.6228	9.2928	8.3336
H29	5.9122	4.6524	3.4484	3.9303	5.3625	6.2056	7.1307	4.9234	2.1773	3.4422	6.2013	7.6128	7.2800	6.3366	4.1074	2.7307	1.0953	2.1521	4.6537	5.8739	7.6016	8.1974	8.5706	8.3680	8.3336	6.8102	4.8114	2.4986		2.4826	4.8114	6.7985	8.3336	9.2928	9.6228	9.2971
H30	6.2056	5.3625	3.9303	3.4484	4.6524	5.9122	7.6128	6.2013	3.4422	2.1773	4.9234	7.1307	8.1974	7.6016	5.8739	4.6537	2.1521	1.0953	2.7307	4.1074	6.3366	7.2800	8.3680	8.5706	9.2928	8.3336	6.7985	4.8114	2.4826		2.4986	4.8114	6.8102	8.3336	9.2971	9.6228
H31	6.2056	5.9122	4.6524	3.4484	3.9303	5.3625	7.6128	7.1307	4.9234	2.1773	3.4422	6.2013	8.5706	8.3680	7.2800	6.3366	4.1074	2.7307	1.0953	2.1521	4.6537	5.8739	7.6016	8.1974	9.6228	9.2971	8.3336	6.8102	4.8114	2.4986		2.4826	4.8114	6.7985	8.3336	9.2928
H32	5.9122	6.2056	5.3625	3.9303	3.4484	4.6524	7.1307	7.6128	6.2013	3.4422	2.1773	4.9234	8.3680	8.5706	8.1974	7.6016	5.8739	4.6537	2.1521	1.0953	2.7307	4.1074	6.3366	7.2800	9.2971	9.6228	9.2928	8.3336	6.7985	4.8114	2.4826		2.4986	4.8114	6.8102	8.3336
H33	5.3625	6.2056	5.9122	4.6524	3.4484	3.9303	6.2013	7.6128	7.1307	4.9234	2.1773	3.4422	7.6016	8.1974	8.5706	8.3680	7.2800	6.3366	4.1074	2.7307	1.0953	2.1521	4.6537	5.8739	8.3336	9.2928	9.6228	9.2971	8.3336	6.8102	4.8114	2.4986		2.4826	4.8114	6.7985
H34	4.6524	5.9122	6.2056	5.3625	3.9303	3.4484	4.9234	7.1307	7.6128	6.2013	3.4422	2.1773	6.3366	7.2800	8.3680	8.5706	8.1974	7.6016	5.8739	4.6537	2.1521	1.0953	2.7307	4.1074	6.8102	8.3336	9.2971	9.6228	9.2928	8.3336	6.7985	4.8114	2.4826		2.4986	4.8114
H35	3.9303	5.3625	6.2056	5.9122	4.6524	3.4484	3.4422	6.2013	7.6128	7.1307	4.9234	2.1773	4.6537	5.8739	7.6016	8.1974	8.5706	8.3680	7.2800	6.3366	4.1074	2.7307	1.0953	2.1521	4.8114	6.7985	8.3336	9.2928	9.6228	9.2971	8.3336	6.8102	4.8114	2.4986		2.4826
H36	3.4484	4.6524	5.9122	6.2056	5.3625	3.9303	2.1773	4.9234	7.1307	7.6128	6.2013	3.4422	2.7307	4.1074	6.3366	7.2800	8.3680	8.5706	8.1974	7.6016	5.8739	4.6537	2.1521	1.0953	2.4986	4.8114	6.8102	8.3336	9.2971	9.6228	9.2928	8.3336	6.7985	4.8114	2.4826

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	120.000		C1	C2	C8	120.000
C1	C6	C5	120.000		C1	C6	C12	120.000
C1	C7	C13	118.783		C1	C7	C24	118.783
C2	C1	C6	120.000		C2	C1	C7	120.000
C2	C3	C4	120.000		C2	C3	C9	120.000
C2	C8	C14	118.783		C2	C8	C15	118.783
C3	C2	C8	120.000		C3	C4	C5	120.000
C3	C4	C10	120.000		C3	C9	C16	118.783
C3	C9	C17	118.783		C4	C3	C9	120.000
C4	C5	C6	120.000		C4	C5	C11	120.000
C4	C10	C18	118.783		C4	C10	C19	118.783
C5	C4	C10	120.000		C5	C6	C12	120.000
C5	C11	C20	118.783		C5	C11	C21	118.783
C6	C1	C7	120.000		C6	C5	C11	120.000
C6	C12	C22	118.783		C6	C12	C23	118.783
C7	C13	C14	121.217		C7	C13	H25	118.634
C7	C24	C23	121.217		C7	C24	H36	118.634
C8	C14	C13	121.217		C8	C14	H26	118.634
C8	C15	C16	121.217		C8	C15	H27	118.634
C9	C16	C15	121.217		C9	C16	H28	118.634
C9	C17	C18	121.217		C9	C17	H29	118.634
C10	C18	C17	121.217		C10	C18	H30	118.634
C10	C19	C20	121.217		C10	C19	H31	118.634
C11	C20	C19	121.217		C11	C20	H32	118.634
C11	C21	C22	121.217		C11	C21	H33	118.634
C12	C22	C21	121.217		C12	C22	H34	118.634
C12	C23	C24	121.217		C12	C23	H35	118.634
C13	C7	C24	122.435		C13	C14	H26	120.149
C14	C8	C15	122.435		C14	C13	H25	120.149
C15	C16	H28	120.149		C16	C9	C17	122.435
C16	C15	H27	120.149		C17	C18	H30	120.149
C18	C10	C19	122.435		C18	C17	H29	120.149
C19	C20	H32	120.149		C20	C11	C21	122.435
C20	C19	H31	120.149		C21	C22	H34	120.149
C22	C12	C23	122.435		C22	C21	H33	120.149
C23	C24	H36	120.149		C24	C23	H35	120.149

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.381
2	C	-0.168
3	C	-0.168
4	C	-0.381
5	C	-0.168
6	C	-0.168
7	C	0.616
8	C	0.481
9	C	0.481
10	C	0.616
11	C	0.481
12	C	0.481
13	C	-0.265
14	C	-0.280
15	C	-0.318
16	C	-0.318
17	C	-0.280
18	C	-0.265
19	C	-0.265
20	C	-0.280
21	C	-0.318
22	C	-0.318
23	C	-0.280
24	C	-0.265
25	H	0.144
26	H	0.144
27	H	0.144
28	H	0.144
29	H	0.144
30	H	0.144
31	H	0.144
32	H	0.144
33	H	0.144
34	H	0.144
35	H	0.144
36	H	0.144

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -118.563 0.000 0.000 y 0.000 -118.564 0.000 z 0.000 0.000 -145.862

Traceless   x y z x 13.650 0.000 0.000 y 0.000 13.648 0.000 z 0.000 0.000 -27.299

Polar 3z2-r2 -54.597 x2-y2 0.001 xy 0.000 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	60.540	0.000	0.000
y	0.000	60.534	0.000
z	0.000	0.000	18.148

<r²> (average value of r²) Ų

<r2>	1747.302
(<r2>)1/2	41.801