All results from a given calculation for C₂₄H₁₂ (Coronene)

Energy calculated at B3LYP/cc-pVQZ

	hartrees
Energy at 0K	-922.251942
Energy at 298.15K
HF Energy	-922.251942
Nuclear repulsion energy	1837.229329

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 B3LYP/cc-pVQZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVQZ

A	B	C
0.01121	0.01121	0.00560

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

Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.422	0.000
C2	1.232	0.711	0.000
C3	1.232	-0.711	0.000
C4	0.000	-1.422	0.000
C5	-1.232	-0.711	0.000
C6	-1.232	0.711	0.000
C7	0.000	2.838	0.000
C8	2.458	1.419	0.000
C9	2.458	-1.419	0.000
C10	0.000	-2.838	0.000
C11	-2.458	-1.419	0.000
C12	-2.458	1.419	0.000
C13	1.244	3.521	0.000
C14	2.427	2.838	0.000
C15	3.671	0.683	0.000
C16	3.671	-0.683	0.000
C17	2.427	-2.838	0.000
C18	1.244	-3.521	0.000
C19	-1.244	-3.521	0.000
C20	-2.427	-2.838	0.000
C21	-3.671	-0.683	0.000
C22	-3.671	0.683	0.000
C23	-2.427	2.838	0.000
C24	-1.244	3.521	0.000
H25	1.242	4.603	0.000
H26	3.365	3.377	0.000
H27	4.607	1.226	0.000
H28	4.607	-1.226	0.000
H29	3.365	-3.377	0.000
H30	1.242	-4.603	0.000
H31	-1.242	-4.603	0.000
H32	-3.365	-3.377	0.000
H33	-4.607	-1.226	0.000
H34	-4.607	1.226	0.000
H35	-3.365	3.377	0.000
H36	-1.242	4.603	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		1.4224	2.4636	2.8447	2.4636	1.4224	1.4156	2.4578	3.7569	4.2604	3.7569	2.4578	2.4394	2.8096	3.7448	4.2320	4.9030	5.0973	5.0973	4.9030	4.2320	3.7448	2.8096	2.4394	3.4144	3.8917	4.6114	5.3141	5.8617	6.1520	6.1520	5.8617	5.3141	4.6114	3.8917	3.4144
C2	1.4224		1.4224	2.4636	2.8447	2.4636	2.4578	1.4156	2.4578	3.7569	4.2603	3.7569	2.8096	2.4394	2.4394	2.8096	3.7448	4.2320	4.9030	5.0973	5.0973	4.9030	4.2320	3.7448	3.8917	3.4144	3.4144	3.8917	4.6114	5.3141	5.8617	6.1520	6.1520	5.8617	5.3141	4.6114
C3	2.4636	1.4224		1.4224	2.4636	2.8447	3.7569	2.4578	1.4156	2.4578	3.7569	4.2603	4.2320	3.7448	2.8096	2.4394	2.4394	2.8096	3.7448	4.2320	4.9030	5.0973	5.0973	4.9030	5.3141	4.6114	3.8917	3.4144	3.4144	3.8917	4.6114	5.3141	5.8617	6.1520	6.1520	5.8617
C4	2.8447	2.4636	1.4224		1.4224	2.4636	4.2604	3.7569	2.4578	1.4156	2.4578	3.7569	5.0973	4.9030	4.2320	3.7448	2.8096	2.4394	2.4394	2.8096	3.7448	4.2320	4.9030	5.0973	6.1520	5.8617	5.3141	4.6114	3.8917	3.4144	3.4144	3.8917	4.6114	5.3141	5.8617	6.1520
C5	2.4636	2.8447	2.4636	1.4224		1.4224	3.7569	4.2603	3.7569	2.4578	1.4156	2.4578	4.9030	5.0973	5.0973	4.9030	4.2320	3.7448	2.8096	2.4394	2.4394	2.8096	3.7448	4.2320	5.8617	6.1520	6.1520	5.8617	5.3141	4.6114	3.8917	3.4144	3.4144	3.8917	4.6114	5.3141
C6	1.4224	2.4636	2.8447	2.4636	1.4224		2.4578	3.7569	4.2603	3.7569	2.4578	1.4156	3.7448	4.2320	4.9030	5.0973	5.0973	4.9030	4.2320	3.7448	2.8096	2.4394	2.4394	2.8096	4.6114	5.3141	5.8617	6.1520	6.1520	5.8617	5.3141	4.6114	3.8917	3.4144	3.4144	3.8917
C7	1.4156	2.4578	3.7569	4.2604	3.7569	2.4578		2.8380	4.9155	5.6760	4.9155	2.8380	1.4191	2.4271	4.2568	5.0867	6.1729	6.4793	6.4793	6.1729	5.0867	4.2568	2.4271	1.4191	2.1581	3.4082	4.8811	6.1434	7.0676	7.5438	7.5438	7.0676	6.1434	4.8811	3.4082	2.1581
C8	2.4578	1.4156	2.4578	3.7569	4.2603	3.7569	2.8380		2.8380	4.9155	5.6760	4.9155	2.4271	1.4191	1.4191	2.4271	4.2568	5.0867	6.1729	6.4793	6.4793	6.1729	5.0867	4.2568	3.4082	2.1581	2.1581	3.4082	4.8811	6.1434	7.0676	7.5438	7.5438	7.0676	6.1434	4.8811
C9	3.7569	2.4578	1.4156	2.4578	3.7569	4.2603	4.9155	2.8380		2.8380	4.9155	5.6760	5.0867	4.2568	2.4271	1.4191	1.4191	2.4271	4.2568	5.0867	6.1729	6.4793	6.4793	6.1729	6.1434	4.8811	3.4082	2.1581	2.1581	3.4082	4.8811	6.1434	7.0676	7.5438	7.5438	7.0676
C10	4.2604	3.7569	2.4578	1.4156	2.4578	3.7569	5.6760	4.9155	2.8380		2.8380	4.9155	6.4793	6.1729	5.0867	4.2568	2.4271	1.4191	1.4191	2.4271	4.2568	5.0867	6.1729	6.4793	7.5438	7.0676	6.1434	4.8811	3.4082	2.1581	2.1581	3.4082	4.8811	6.1434	7.0676	7.5438
C11	3.7569	4.2603	3.7569	2.4578	1.4156	2.4578	4.9155	5.6760	4.9155	2.8380		2.8380	6.1729	6.4793	6.4793	6.1729	5.0867	4.2568	2.4271	1.4191	1.4191	2.4271	4.2568	5.0867	7.0676	7.5438	7.5438	7.0676	6.1434	4.8811	3.4082	2.1581	2.1581	3.4082	4.8811	6.1434
C12	2.4578	3.7569	4.2603	3.7569	2.4578	1.4156	2.8380	4.9155	5.6760	4.9155	2.8380		4.2568	5.0867	6.1729	6.4793	6.4793	6.1729	5.0867	4.2568	2.4271	1.4191	1.4191	2.4271	4.8811	6.1434	7.0676	7.5438	7.5438	7.0676	6.1434	4.8811	3.4082	2.1581	2.1581	3.4082
C13	2.4394	2.8096	4.2320	5.0973	4.9030	3.7448	1.4191	2.4271	5.0867	6.4793	6.1729	4.2568		1.3661	3.7341	4.8541	6.4676	7.0415	7.4682	7.3422	6.4676	5.6755	3.7341	2.4880	1.0822	2.1261	4.0716	5.8174	7.2166	8.1237	8.4955	8.2961	7.5344	6.2852	4.6115	2.7113
C14	2.8096	2.4394	3.7448	4.9030	5.0973	4.2320	2.4271	1.4191	4.2568	6.1729	6.4793	5.0867	1.3661		2.4880	3.7341	5.6755	6.4676	7.3422	7.4682	7.0415	6.4676	4.8541	3.7341	2.1261	1.0822	2.7113	4.6115	6.2852	7.5344	8.2961	8.4955	8.1237	7.2166	5.8174	4.0716
C15	3.7448	2.4394	2.8096	4.2320	5.0973	4.9030	4.2568	1.4191	2.4271	5.0867	6.4793	6.1729	3.7341	2.4880		1.3661	3.7341	4.8541	6.4676	7.0415	7.4682	7.3422	6.4676	5.6755	4.6115	2.7113	1.0822	2.1261	4.0716	5.8174	7.2166	8.1237	8.4955	8.2961	7.5344	6.2852
C16	4.2320	2.8096	2.4394	3.7448	4.9030	5.0973	5.0867	2.4271	1.4191	4.2568	6.1729	6.4793	4.8541	3.7341	1.3661		2.4880	3.7341	5.6755	6.4676	7.3422	7.4682	7.0415	6.4676	5.8174	4.0716	2.1261	1.0822	2.7113	4.6115	6.2852	7.5344	8.2961	8.4955	8.1237	7.2166
C17	4.9030	3.7448	2.4394	2.8096	4.2320	5.0973	6.1729	4.2568	1.4191	2.4271	5.0867	6.4793	6.4676	5.6755	3.7341	2.4880		1.3661	3.7341	4.8541	6.4676	7.0415	7.4682	7.3422	7.5344	6.2852	4.6115	2.7113	1.0822	2.1261	4.0716	5.8174	7.2166	8.1237	8.4955	8.2961
C18	5.0973	4.2320	2.8096	2.4394	3.7448	4.9030	6.4793	5.0867	2.4271	1.4191	4.2568	6.1729	7.0415	6.4676	4.8541	3.7341	1.3661		2.4880	3.7341	5.6755	6.4676	7.3422	7.4682	8.1237	7.2166	5.8174	4.0716	2.1261	1.0822	2.7113	4.6115	6.2852	7.5344	8.2961	8.4955
C19	5.0973	4.9030	3.7448	2.4394	2.8096	4.2320	6.4793	6.1729	4.2568	1.4191	2.4271	5.0867	7.4682	7.3422	6.4676	5.6755	3.7341	2.4880		1.3661	3.7341	4.8541	6.4676	7.0415	8.4955	8.2961	7.5344	6.2852	4.6115	2.7113	1.0822	2.1261	4.0716	5.8174	7.2166	8.1237
C20	4.9030	5.0973	4.2320	2.8096	2.4394	3.7448	6.1729	6.4793	5.0867	2.4271	1.4191	4.2568	7.3422	7.4682	7.0415	6.4676	4.8541	3.7341	1.3661		2.4880	3.7341	5.6755	6.4676	8.2961	8.4955	8.1237	7.2166	5.8174	4.0716	2.1261	1.0822	2.7113	4.6115	6.2852	7.5344
C21	4.2320	5.0973	4.9030	3.7448	2.4394	2.8096	5.0867	6.4793	6.1729	4.2568	1.4191	2.4271	6.4676	7.0415	7.4682	7.3422	6.4676	5.6755	3.7341	2.4880		1.3661	3.7341	4.8541	7.2166	8.1237	8.4955	8.2961	7.5344	6.2852	4.6115	2.7113	1.0822	2.1261	4.0716	5.8174
C22	3.7448	4.9030	5.0973	4.2320	2.8096	2.4394	4.2568	6.1729	6.4793	5.0867	2.4271	1.4191	5.6755	6.4676	7.3422	7.4682	7.0415	6.4676	4.8541	3.7341	1.3661		2.4880	3.7341	6.2852	7.5344	8.2961	8.4955	8.1237	7.2166	5.8174	4.0716	2.1261	1.0822	2.7113	4.6115
C23	2.8096	4.2320	5.0973	4.9030	3.7448	2.4394	2.4271	5.0867	6.4793	6.1729	4.2568	1.4191	3.7341	4.8541	6.4676	7.0415	7.4682	7.3422	6.4676	5.6755	3.7341	2.4880		1.3661	4.0716	5.8174	7.2166	8.1237	8.4955	8.2961	7.5344	6.2852	4.6115	2.7113	1.0822	2.1261
C24	2.4394	3.7448	4.9030	5.0973	4.2320	2.8096	1.4191	4.2568	6.1729	6.4793	5.0867	2.4271	2.4880	3.7341	5.6755	6.4676	7.3422	7.4682	7.0415	6.4676	4.8541	3.7341	1.3661		2.7113	4.6115	6.2852	7.5344	8.2961	8.4955	8.1237	7.2166	5.8174	4.0716	2.1261	1.0822
H25	3.4144	3.8917	5.3141	6.1520	5.8617	4.6114	2.1581	3.4082	6.1434	7.5438	7.0676	4.8811	1.0822	2.1261	4.6115	5.8174	7.5344	8.1237	8.4955	8.2961	7.2166	6.2852	4.0716	2.7113		2.4518	4.7675	6.7305	8.2576	9.2058	9.5350	9.2144	8.2576	6.7540	4.7675	2.4839
H26	3.8917	3.4144	4.6114	5.8617	6.1520	5.3141	3.4082	2.1581	4.8811	7.0676	7.5438	6.1434	2.1261	1.0822	2.7113	4.0716	6.2852	7.2166	8.2961	8.4955	8.1237	7.5344	5.8174	4.6115	2.4518		2.4839	4.7675	6.7540	8.2576	9.2144	9.5350	9.2058	8.2576	6.7305	4.7675
H27	4.6114	3.4144	3.8917	5.3141	6.1520	5.8617	4.8811	2.1581	3.4082	6.1434	7.5438	7.0676	4.0716	2.7113	1.0822	2.1261	4.6115	5.8174	7.5344	8.1237	8.4955	8.2961	7.2166	6.2852	4.7675	2.4839		2.4518	4.7675	6.7305	8.2576	9.2058	9.5350	9.2144	8.2576	6.7540
H28	5.3141	3.8917	3.4144	4.6114	5.8617	6.1520	6.1434	3.4082	2.1581	4.8811	7.0676	7.5438	5.8174	4.6115	2.1261	1.0822	2.7113	4.0716	6.2852	7.2166	8.2961	8.4955	8.1237	7.5344	6.7305	4.7675	2.4518		2.4839	4.7675	6.7540	8.2576	9.2144	9.5350	9.2058	8.2576
H29	5.8617	4.6114	3.4144	3.8917	5.3141	6.1520	7.0676	4.8811	2.1581	3.4082	6.1434	7.5438	7.2166	6.2852	4.0716	2.7113	1.0822	2.1261	4.6115	5.8174	7.5344	8.1237	8.4955	8.2961	8.2576	6.7540	4.7675	2.4839		2.4518	4.7675	6.7305	8.2576	9.2058	9.5350	9.2144
H30	6.1520	5.3141	3.8917	3.4144	4.6114	5.8617	7.5438	6.1434	3.4082	2.1581	4.8811	7.0676	8.1237	7.5344	5.8174	4.6115	2.1261	1.0822	2.7113	4.0716	6.2852	7.2166	8.2961	8.4955	9.2058	8.2576	6.7305	4.7675	2.4518		2.4839	4.7675	6.7540	8.2576	9.2144	9.5350
H31	6.1520	5.8617	4.6114	3.4144	3.8917	5.3141	7.5438	7.0676	4.8811	2.1581	3.4082	6.1434	8.4955	8.2961	7.2166	6.2852	4.0716	2.7113	1.0822	2.1261	4.6115	5.8174	7.5344	8.1237	9.5350	9.2144	8.2576	6.7540	4.7675	2.4839		2.4518	4.7675	6.7305	8.2576	9.2058
H32	5.8617	6.1520	5.3141	3.8917	3.4144	4.6114	7.0676	7.5438	6.1434	3.4082	2.1581	4.8811	8.2961	8.4955	8.1237	7.5344	5.8174	4.6115	2.1261	1.0822	2.7113	4.0716	6.2852	7.2166	9.2144	9.5350	9.2058	8.2576	6.7305	4.7675	2.4518		2.4839	4.7675	6.7540	8.2576
H33	5.3141	6.1520	5.8617	4.6114	3.4144	3.8917	6.1434	7.5438	7.0676	4.8811	2.1581	3.4082	7.5344	8.1237	8.4955	8.2961	7.2166	6.2852	4.0716	2.7113	1.0822	2.1261	4.6115	5.8174	8.2576	9.2058	9.5350	9.2144	8.2576	6.7540	4.7675	2.4839		2.4518	4.7675	6.7305
H34	4.6114	5.8617	6.1520	5.3141	3.8917	3.4144	4.8811	7.0676	7.5438	6.1434	3.4082	2.1581	6.2852	7.2166	8.2961	8.4955	8.1237	7.5344	5.8174	4.6115	2.1261	1.0822	2.7113	4.0716	6.7540	8.2576	9.2144	9.5350	9.2058	8.2576	6.7305	4.7675	2.4518		2.4839	4.7675
H35	3.8917	5.3141	6.1520	5.8617	4.6114	3.4144	3.4082	6.1434	7.5438	7.0676	4.8811	2.1581	4.6115	5.8174	7.5344	8.1237	8.4955	8.2961	7.2166	6.2852	4.0716	2.7113	1.0822	2.1261	4.7675	6.7305	8.2576	9.2058	9.5350	9.2144	8.2576	6.7540	4.7675	2.4839		2.4518
H36	3.4144	4.6114	5.8617	6.1520	5.3141	3.8917	2.1581	4.8811	7.0676	7.5438	6.1434	3.4082	2.7113	4.0716	6.2852	7.2166	8.2961	8.4955	8.1237	7.5344	5.8174	4.6115	2.1261	1.0822	2.4839	4.7675	6.7540	8.2576	9.2144	9.5350	9.2058	8.2576	6.7305	4.7675	2.4518

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	118.760		C1	C7	C24	118.760
C2	C1	C6	120.000		C2	C1	C7	120.000
C2	C3	C4	120.000		C2	C3	C9	120.000
C2	C8	C14	118.760		C2	C8	C15	118.760
C3	C2	C8	120.000		C3	C4	C5	120.000
C3	C4	C10	120.000		C3	C9	C16	118.760
C3	C9	C17	118.760		C4	C3	C9	120.000
C4	C5	C6	120.000		C4	C5	C11	120.000
C4	C10	C18	118.760		C4	C10	C19	118.760
C5	C4	C10	120.000		C5	C6	C12	120.000
C5	C11	C20	118.760		C5	C11	C21	118.760
C6	C1	C7	120.000		C6	C5	C11	120.000
C6	C12	C22	118.760		C6	C12	C23	118.760
C7	C13	C14	121.240		C7	C13	H25	118.651
C7	C24	C23	121.240		C7	C24	H36	118.651
C8	C14	C13	121.240		C8	C14	H26	118.651
C8	C15	C16	121.240		C8	C15	H27	118.651
C9	C16	C15	121.240		C9	C16	H28	118.651
C9	C17	C18	121.240		C9	C17	H29	118.651
C10	C18	C17	121.240		C10	C18	H30	118.651
C10	C19	C20	121.240		C10	C19	H31	118.651
C11	C20	C19	121.240		C11	C20	H32	118.651
C11	C21	C22	121.240		C11	C21	H33	118.651
C12	C22	C21	121.240		C12	C22	H34	118.651
C12	C23	C24	121.240		C12	C23	H35	118.651
C13	C7	C24	122.480		C13	C14	H26	120.109
C14	C8	C15	122.479		C14	C13	H25	120.109
C15	C16	H28	120.109		C16	C9	C17	122.479
C16	C15	H27	120.109		C17	C18	H30	120.109
C18	C10	C19	122.480		C18	C17	H29	120.109
C19	C20	H32	120.109		C20	C11	C21	122.479
C20	C19	H31	120.109		C21	C22	H34	120.109
C22	C12	C23	122.479		C22	C21	H33	120.109
C23	C24	H36	120.109		C24	C23	H35	120.109

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.023
2	C	0.038
3	C	0.038
4	C	0.023
5	C	0.038
6	C	0.038
7	C	-0.005
8	C	-0.006
9	C	-0.006
10	C	-0.005
11	C	-0.006
12	C	-0.006
13	C	-0.119
14	C	-0.118
15	C	-0.119
16	C	-0.119
17	C	-0.118
18	C	-0.119
19	C	-0.119
20	C	-0.118
21	C	-0.119
22	C	-0.119
23	C	-0.118
24	C	-0.119
25	H	0.105
26	H	0.105
27	H	0.105
28	H	0.105
29	H	0.105
30	H	0.105
31	H	0.105
32	H	0.105
33	H	0.105
34	H	0.105
35	H	0.105
36	H	0.105

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -119.644 0.000 0.000 y 0.000 -119.646 0.000 z 0.000 0.000 -144.160

Traceless   x y z x 12.259 0.000 0.000 y 0.000 12.256 0.000 z 0.000 0.000 -24.515

Polar 3z2-r2 -49.031 x2-y2 0.002 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	57.558	0.000	0.000
y	0.000	57.557	0.000
z	0.000	0.000	17.635

<r²> (average value of r²) Ų

<r2>	1719.285
(<r2>)1/2	41.464