CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D6H	¹A_1G

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-922.093132
Energy at 298.15K	-922.105323
HF Energy	-922.093132
Nuclear repulsion energy	1832.827896

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3179	3073	0.00
2	A_1g	1639	1585	0.00
3	A_1g	1372	1326	0.00
4	A_1g	1244	1203	0.00
5	A_1g	1050	1015	0.00
6	A_1g	485	469	0.00
7	A_1u	963	931	0.00
8	A_1u	531	513	0.00
9	A_2g	3157	3052	0.00
10	A_2g	1573	1520	0.00
11	A_2g	1258	1216	0.00
12	A_2g	942	911	0.00
13	A_2g	646	625	0.00
14	A_2u	876	847	155.12
15	A_2u	566	547	38.88
16	A_2u	128	124	6.57
17	B_1g	779	753	0.00
18	B_1g	166	161	0.00
19	B_1u	3160	3055	0.00
20	B_1u	1584	1532	0.00
21	B_1u	1445	1397	0.00
22	B_1u	1184	1145	0.00
23	B_1u	681	658	0.00
24	B_1u	565	546	0.00
25	B_2g	986	953	0.00
26	B_2g	784	758	0.00
27	B_2g	624	603	0.00
28	B_2g	228	220	0.00
29	B_2u	3174	3069	0.00
30	B_2u	1518	1468	0.00
31	B_2u	1373	1328	0.00
32	B_2u	1212	1172	0.00
33	B_2u	1159	1120	0.00
34	B_2u	481	465	0.00
35	E_1g	969	937	0.00
35	E_1g	969	937	0.00
36	E_1g	856	828	0.00
36	E_1g	856	828	0.00
37	E_1g	673	650	0.00
37	E_1g	673	650	0.00
38	E_1g	458	443	0.00
38	E_1g	458	443	0.00
39	E_1g	298	288	0.00
39	E_1g	298	288	0.00
40	E_1u	3177	3072	106.86
40	E_1u	3177	3072	106.85
41	E_1u	3158	3053	5.95
41	E_1u	3158	3053	5.95
42	E_1u	1654	1599	10.72
42	E_1u	1654	1599	10.72
43	E_1u	1533	1482	2.63
43	E_1u	1533	1482	2.63
44	E_1u	1425	1378	0.40
44	E_1u	1425	1378	0.40
45	E_1u	1338	1294	23.34
45	E_1u	1338	1294	23.34
46	E_1u	1237	1196	0.78
46	E_1u	1237	1196	0.78
47	E_1u	1159	1121	8.88
47	E_1u	1159	1121	8.88
48	E_1u	824	797	0.01
48	E_1u	824	797	0.01
49	E_1u	785	759	6.47
49	E_1u	785	759	6.47
50	E_1u	385	372	3.65
50	E_1u	385	372	3.66
51	E_2g	3175	3070	0.00
51	E_2g	3175	3070	0.00
52	E_2g	3159	3054	0.00
52	E_2g	3159	3054	0.00
53	E_2g	1654	1599	0.00
53	E_2g	1654	1599	0.00
54	E_2g	1481	1432	0.00
54	E_2g	1481	1432	0.00
55	E_2g	1465	1417	0.00
55	E_2g	1465	1417	0.00
56	E_2g	1423	1376	0.00
56	E_2g	1423	1376	0.00
57	E_2g	1249	1207	0.00
57	E_2g	1249	1207	0.00
58	E_2g	1182	1142	0.00
58	E_2g	1182	1142	0.00
59	E_2g	1010	976	0.00
59	E_2g	1010	976	0.00
60	E_2g	691	668	0.00
60	E_2g	691	668	0.00
61	E_2g	498	482	0.00
61	E_2g	498	482	0.00
62	E_2g	370	358	0.00
62	E_2g	370	358	0.00
63	E_2u	979	947	0.00
63	E_2u	979	947	0.00
64	E_2u	820	793	0.00
64	E_2u	820	793	0.00
65	E_2u	774	748	0.00
65	E_2u	774	748	0.00
66	E_2u	554	535	0.00
66	E_2u	554	535	0.00
67	E_2u	303	293	0.00
67	E_2u	303	293	0.00
68	E_2u	89	86	0.00
68	E_2u	89	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61159.2 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 59128.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-311G**

A	B	C
0.01115	0.01115	0.00558

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.426
C2	1.235	0.713
C3	1.235	-0.713
C4	0.000	-1.426
C5	-1.235	-0.713
C6	-1.235	0.713
C7	0.000	2.845
C8	2.464	1.422
C9	2.464	-1.422
C10	0.000	-2.845
C11	-2.464	-1.422
C12	-2.464	1.422
C13	1.247	3.529
C14	2.433	2.845
C15	3.680	0.685
C16	3.680	-0.685
C17	2.433	-2.845
C18	1.247	-3.529
C19	-1.247	-3.529
C20	-2.433	-2.845
C21	-3.680	-0.685
C22	-3.680	0.685
C23	-2.433	2.845
C24	-1.247	3.529
H25	1.244	4.614
H26	3.374	3.385
H27	4.618	1.229
H28	4.618	-1.229
H29	3.374	-3.385
H30	1.244	-4.614
H31	-1.244	-4.614
H32	-3.374	-3.385
H33	-4.618	-1.229
H34	-4.618	1.229
H35	-3.374	3.385
H36	-1.244	4.614

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		1.4257	2.4694	2.8514	2.4694	1.4257	1.4191	2.4637	3.7658	4.2705	3.7658	2.4637	2.4453	2.8164	3.7537	4.2421	4.9146	5.1094	5.1094	4.9146	4.2421	3.7537	2.8164	2.4453	3.4227	3.9013	4.6224	5.3270	5.8757	6.1668	6.1668	5.8757	5.3270	4.6224	3.9013	3.4227
C2	1.4257		1.4257	2.4694	2.8514	2.4694	2.4637	1.4191	2.4637	3.7658	4.2705	3.7658	2.8164	2.4453	2.4453	2.8164	3.7537	4.2421	4.9146	5.1094	5.1094	4.9146	4.2421	3.7537	3.9013	3.4227	3.4227	3.9013	4.6224	5.3270	5.8757	6.1668	6.1668	5.8757	5.3270	4.6224
C3	2.4694	1.4257		1.4257	2.4694	2.8514	3.7658	2.4637	1.4191	2.4637	3.7658	4.2705	4.2421	3.7537	2.8164	2.4453	2.4453	2.8164	3.7537	4.2421	4.9146	5.1094	5.1094	4.9146	5.3270	4.6224	3.9013	3.4227	3.4227	3.9013	4.6224	5.3270	5.8757	6.1668	6.1668	5.8757
C4	2.8514	2.4694	1.4257		1.4257	2.4694	4.2705	3.7658	2.4637	1.4191	2.4637	3.7658	5.1094	4.9146	4.2421	3.7537	2.8164	2.4453	2.4453	2.8164	3.7537	4.2421	4.9146	5.1094	6.1668	5.8757	5.3270	4.6224	3.9013	3.4227	3.4227	3.9013	4.6224	5.3270	5.8757	6.1668
C5	2.4694	2.8514	2.4694	1.4257		1.4257	3.7658	4.2705	3.7658	2.4637	1.4191	2.4637	4.9146	5.1094	5.1094	4.9146	4.2421	3.7537	2.8164	2.4453	2.4453	2.8164	3.7537	4.2421	5.8757	6.1668	6.1668	5.8757	5.3270	4.6224	3.9013	3.4227	3.4227	3.9013	4.6224	5.3270
C6	1.4257	2.4694	2.8514	2.4694	1.4257		2.4637	3.7658	4.2705	3.7658	2.4637	1.4191	3.7537	4.2421	4.9146	5.1094	5.1094	4.9146	4.2421	3.7537	2.8164	2.4453	2.4453	2.8164	4.6224	5.3270	5.8757	6.1668	6.1668	5.8757	5.3270	4.6224	3.9013	3.4227	3.4227	3.9013
C7	1.4191	2.4637	3.7658	4.2705	3.7658	2.4637		2.8448	4.9273	5.6896	4.9273	2.8448	1.4224	2.4329	4.2670	5.0989	6.1877	6.4948	6.4948	6.1877	5.0989	4.2670	2.4329	1.4224	2.1632	3.4167	4.8926	6.1585	7.0845	7.5621	7.5621	7.0845	6.1585	4.8926	3.4167	2.1632
C8	2.4637	1.4191	2.4637	3.7658	4.2705	3.7658	2.8448		2.8448	4.9273	5.6896	4.9273	2.4329	1.4224	1.4224	2.4329	4.2670	5.0989	6.1877	6.4948	6.4948	6.1877	5.0989	4.2670	3.4167	2.1632	2.1632	3.4167	4.8926	6.1585	7.0845	7.5621	7.5621	7.0845	6.1585	4.8926
C9	3.7658	2.4637	1.4191	2.4637	3.7658	4.2705	4.9273	2.8448		2.8448	4.9273	5.6896	5.0989	4.2670	2.4329	1.4224	1.4224	2.4329	4.2670	5.0989	6.1877	6.4948	6.4948	6.1877	6.1585	4.8926	3.4167	2.1632	2.1632	3.4167	4.8926	6.1585	7.0845	7.5621	7.5621	7.0845
C10	4.2705	3.7658	2.4637	1.4191	2.4637	3.7658	5.6896	4.9273	2.8448		2.8448	4.9273	6.4948	6.1877	5.0989	4.2670	2.4329	1.4224	1.4224	2.4329	4.2670	5.0989	6.1877	6.4948	7.5621	7.0845	6.1585	4.8926	3.4167	2.1632	2.1632	3.4167	4.8926	6.1585	7.0845	7.5621
C11	3.7658	4.2705	3.7658	2.4637	1.4191	2.4637	4.9273	5.6896	4.9273	2.8448		2.8448	6.1877	6.4948	6.4948	6.1877	5.0989	4.2670	2.4329	1.4224	1.4224	2.4329	4.2670	5.0989	7.0845	7.5621	7.5621	7.0845	6.1585	4.8926	3.4167	2.1632	2.1632	3.4167	4.8926	6.1585
C12	2.4637	3.7658	4.2705	3.7658	2.4637	1.4191	2.8448	4.9273	5.6896	4.9273	2.8448		4.2670	5.0989	6.1877	6.4948	6.4948	6.1877	5.0989	4.2670	2.4329	1.4224	1.4224	2.4329	4.8926	6.1585	7.0845	7.5621	7.5621	7.0845	6.1585	4.8926	3.4167	2.1632	2.1632	3.4167
C13	2.4453	2.8164	4.2421	5.1094	4.9146	3.7537	1.4224	2.4329	5.0989	6.4948	6.1877	4.2670		1.3694	3.7430	4.8658	6.4831	7.0584	7.4860	7.3597	6.4831	5.6890	3.7430	2.4940	1.0850	2.1317	4.0810	5.8318	7.2337	8.1434	8.5160	8.3159	7.5528	6.3000	4.6230	2.7174
C14	2.8164	2.4453	3.7537	4.9146	5.1094	4.2421	2.4329	1.4224	4.2670	6.1877	6.4948	5.0989	1.3694		2.4940	3.7430	5.6890	6.4831	7.3597	7.4860	7.0584	6.4831	4.8658	3.7430	2.1317	1.0850	2.7174	4.6230	6.3000	7.5528	8.3159	8.5160	8.1434	7.2337	5.8318	4.0810
C15	3.7537	2.4453	2.8164	4.2421	5.1094	4.9146	4.2670	1.4224	2.4329	5.0989	6.4948	6.1877	3.7430	2.4940		1.3694	3.7430	4.8658	6.4831	7.0584	7.4860	7.3597	6.4831	5.6890	4.6230	2.7174	1.0850	2.1317	4.0810	5.8318	7.2337	8.1434	8.5160	8.3159	7.5528	6.3000
C16	4.2421	2.8164	2.4453	3.7537	4.9146	5.1094	5.0989	2.4329	1.4224	4.2670	6.1877	6.4948	4.8658	3.7430	1.3694		2.4940	3.7430	5.6890	6.4831	7.3597	7.4860	7.0584	6.4831	5.8318	4.0810	2.1317	1.0850	2.7174	4.6230	6.3000	7.5528	8.3159	8.5160	8.1434	7.2337
C17	4.9146	3.7537	2.4453	2.8164	4.2421	5.1094	6.1877	4.2670	1.4224	2.4329	5.0989	6.4948	6.4831	5.6890	3.7430	2.4940		1.3694	3.7430	4.8658	6.4831	7.0584	7.4860	7.3597	7.5528	6.3000	4.6230	2.7174	1.0850	2.1317	4.0810	5.8318	7.2337	8.1434	8.5160	8.3159
C18	5.1094	4.2421	2.8164	2.4453	3.7537	4.9146	6.4948	5.0989	2.4329	1.4224	4.2670	6.1877	7.0584	6.4831	4.8658	3.7430	1.3694		2.4940	3.7430	5.6890	6.4831	7.3597	7.4860	8.1434	7.2337	5.8318	4.0810	2.1317	1.0850	2.7174	4.6230	6.3000	7.5528	8.3159	8.5160
C19	5.1094	4.9146	3.7537	2.4453	2.8164	4.2421	6.4948	6.1877	4.2670	1.4224	2.4329	5.0989	7.4860	7.3597	6.4831	5.6890	3.7430	2.4940		1.3694	3.7430	4.8658	6.4831	7.0584	8.5160	8.3159	7.5528	6.3000	4.6230	2.7174	1.0850	2.1317	4.0810	5.8318	7.2337	8.1434
C20	4.9146	5.1094	4.2421	2.8164	2.4453	3.7537	6.1877	6.4948	5.0989	2.4329	1.4224	4.2670	7.3597	7.4860	7.0584	6.4831	4.8658	3.7430	1.3694		2.4940	3.7430	5.6890	6.4831	8.3159	8.5160	8.1434	7.2337	5.8318	4.0810	2.1317	1.0850	2.7174	4.6230	6.3000	7.5528
C21	4.2421	5.1094	4.9146	3.7537	2.4453	2.8164	5.0989	6.4948	6.1877	4.2670	1.4224	2.4329	6.4831	7.0584	7.4860	7.3597	6.4831	5.6890	3.7430	2.4940		1.3694	3.7430	4.8658	7.2337	8.1434	8.5160	8.3159	7.5528	6.3000	4.6230	2.7174	1.0850	2.1317	4.0810	5.8318
C22	3.7537	4.9146	5.1094	4.2421	2.8164	2.4453	4.2670	6.1877	6.4948	5.0989	2.4329	1.4224	5.6890	6.4831	7.3597	7.4860	7.0584	6.4831	4.8658	3.7430	1.3694		2.4940	3.7430	6.3000	7.5528	8.3159	8.5160	8.1434	7.2337	5.8318	4.0810	2.1317	1.0850	2.7174	4.6230
C23	2.8164	4.2421	5.1094	4.9146	3.7537	2.4453	2.4329	5.0989	6.4948	6.1877	4.2670	1.4224	3.7430	4.8658	6.4831	7.0584	7.4860	7.3597	6.4831	5.6890	3.7430	2.4940		1.3694	4.0810	5.8318	7.2337	8.1434	8.5160	8.3159	7.5528	6.3000	4.6230	2.7174	1.0850	2.1317
C24	2.4453	3.7537	4.9146	5.1094	4.2421	2.8164	1.4224	4.2670	6.1877	6.4948	5.0989	2.4329	2.4940	3.7430	5.6890	6.4831	7.3597	7.4860	7.0584	6.4831	4.8658	3.7430	1.3694		2.7174	4.6230	6.3000	7.5528	8.3159	8.5160	8.1434	7.2337	5.8318	4.0810	2.1317	1.0850
H25	3.4227	3.9013	5.3270	6.1668	5.8757	4.6224	2.1632	3.4167	6.1585	7.5621	7.0845	4.8926	1.0850	2.1317	4.6230	5.8318	7.5528	8.1434	8.5160	8.3159	7.2337	6.3000	4.0810	2.7174		2.4588	4.7791	6.7476	8.2776	9.2284	9.5581	9.2364	8.2776	6.7696	4.7791	2.4889
H26	3.9013	3.4227	4.6224	5.8757	6.1668	5.3270	3.4167	2.1632	4.8926	7.0845	7.5621	6.1585	2.1317	1.0850	2.7174	4.0810	6.3000	7.2337	8.3159	8.5160	8.1434	7.5528	5.8318	4.6230	2.4588		2.4889	4.7791	6.7696	8.2776	9.2364	9.5581	9.2284	8.2776	6.7476	4.7791
H27	4.6224	3.4227	3.9013	5.3270	6.1668	5.8757	4.8926	2.1632	3.4167	6.1585	7.5621	7.0845	4.0810	2.7174	1.0850	2.1317	4.6230	5.8318	7.5528	8.1434	8.5160	8.3159	7.2337	6.3000	4.7791	2.4889		2.4588	4.7791	6.7476	8.2776	9.2284	9.5581	9.2364	8.2776	6.7696
H28	5.3270	3.9013	3.4227	4.6224	5.8757	6.1668	6.1585	3.4167	2.1632	4.8926	7.0845	7.5621	5.8318	4.6230	2.1317	1.0850	2.7174	4.0810	6.3000	7.2337	8.3159	8.5160	8.1434	7.5528	6.7476	4.7791	2.4588		2.4889	4.7791	6.7696	8.2776	9.2364	9.5581	9.2284	8.2776
H29	5.8757	4.6224	3.4227	3.9013	5.3270	6.1668	7.0845	4.8926	2.1632	3.4167	6.1585	7.5621	7.2337	6.3000	4.0810	2.7174	1.0850	2.1317	4.6230	5.8318	7.5528	8.1434	8.5160	8.3159	8.2776	6.7696	4.7791	2.4889		2.4588	4.7791	6.7476	8.2776	9.2284	9.5581	9.2364
H30	6.1668	5.3270	3.9013	3.4227	4.6224	5.8757	7.5621	6.1585	3.4167	2.1632	4.8926	7.0845	8.1434	7.5528	5.8318	4.6230	2.1317	1.0850	2.7174	4.0810	6.3000	7.2337	8.3159	8.5160	9.2284	8.2776	6.7476	4.7791	2.4588		2.4889	4.7791	6.7696	8.2776	9.2364	9.5581
H31	6.1668	5.8757	4.6224	3.4227	3.9013	5.3270	7.5621	7.0845	4.8926	2.1632	3.4167	6.1585	8.5160	8.3159	7.2337	6.3000	4.0810	2.7174	1.0850	2.1317	4.6230	5.8318	7.5528	8.1434	9.5581	9.2364	8.2776	6.7696	4.7791	2.4889		2.4588	4.7791	6.7476	8.2776	9.2284
H32	5.8757	6.1668	5.3270	3.9013	3.4227	4.6224	7.0845	7.5621	6.1585	3.4167	2.1632	4.8926	8.3159	8.5160	8.1434	7.5528	5.8318	4.6230	2.1317	1.0850	2.7174	4.0810	6.3000	7.2337	9.2364	9.5581	9.2284	8.2776	6.7476	4.7791	2.4588		2.4889	4.7791	6.7696	8.2776
H33	5.3270	6.1668	5.8757	4.6224	3.4227	3.9013	6.1585	7.5621	7.0845	4.8926	2.1632	3.4167	7.5528	8.1434	8.5160	8.3159	7.2337	6.3000	4.0810	2.7174	1.0850	2.1317	4.6230	5.8318	8.2776	9.2284	9.5581	9.2364	8.2776	6.7696	4.7791	2.4889		2.4588	4.7791	6.7476
H34	4.6224	5.8757	6.1668	5.3270	3.9013	3.4227	4.8926	7.0845	7.5621	6.1585	3.4167	2.1632	6.3000	7.2337	8.3159	8.5160	8.1434	7.5528	5.8318	4.6230	2.1317	1.0850	2.7174	4.0810	6.7696	8.2776	9.2364	9.5581	9.2284	8.2776	6.7476	4.7791	2.4588		2.4889	4.7791
H35	3.9013	5.3270	6.1668	5.8757	4.6224	3.4227	3.4167	6.1585	7.5621	7.0845	4.8926	2.1632	4.6230	5.8318	7.5528	8.1434	8.5160	8.3159	7.2337	6.3000	4.0810	2.7174	1.0850	2.1317	4.7791	6.7476	8.2776	9.2284	9.5581	9.2364	8.2776	6.7696	4.7791	2.4889		2.4588
H36	3.4227	4.6224	5.8757	6.1668	5.3270	3.9013	2.1632	4.8926	7.0845	7.5621	6.1585	3.4167	2.7174	4.0810	6.3000	7.2337	8.3159	8.5160	8.1434	7.5528	5.8318	4.6230	2.1317	1.0850	2.4889	4.7791	6.7696	8.2776	9.2364	9.5581	9.2284	8.2776	6.7476	4.7791	2.4588

picture of Coronene state 1 conformation 1

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	118.626
C7	C24	C23	121.240	C7	C24	H36	118.626
C8	C14	C13	121.240	C8	C14	H26	118.626
C8	C15	C16	121.240	C8	C15	H27	118.626
C9	C16	C15	121.240	C9	C16	H28	118.626
C9	C17	C18	121.240	C9	C17	H29	118.626
C10	C18	C17	121.240	C10	C18	H30	118.626
C10	C19	C20	121.240	C10	C19	H31	118.626
C11	C20	C19	121.240	C11	C20	H32	118.626
C11	C21	C22	121.240	C11	C21	H33	118.626
C12	C22	C21	121.240	C12	C22	H34	118.626
C12	C23	C24	121.240	C12	C23	H35	118.626
C13	C7	C24	122.480	C13	C14	H26	120.134
C14	C8	C15	122.480	C14	C13	H25	120.134
C15	C16	H28	120.134	C16	C9	C17	122.480
C16	C15	H27	120.134	C17	C18	H30	120.134
C18	C10	C19	122.480	C18	C17	H29	120.134
C19	C20	H32	120.134	C20	C11	C21	122.480
C20	C19	H31	120.134	C21	C22	H34	120.134
C22	C12	C23	122.480	C22	C21	H33	120.134
C23	C24	H36	120.134	C24	C23	H35	120.134

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.019
2	C	-0.019
3	C	-0.019
4	C	-0.019
5	C	-0.019
6	C	-0.019
7	C	-0.030
8	C	-0.030
9	C	-0.030
10	C	-0.030
11	C	-0.030
12	C	-0.030
13	C	-0.056
14	C	-0.056
15	C	-0.056
16	C	-0.056
17	C	-0.056
18	C	-0.056
19	C	-0.056
20	C	-0.056
21	C	-0.056
22	C	-0.056
23	C	-0.056
24	C	-0.056
25	H	0.080
26	H	0.080
27	H	0.080
28	H	0.080
29	H	0.080
30	H	0.080
31	H	0.080
32	H	0.080
33	H	0.080
34	H	0.080
35	H	0.080
36	H	0.080

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-117.612	0.000	0.000
y	0.000	-117.612	0.000
z	0.000	0.000	-144.970

Traceless
	x	y	z
x	13.679	0.000	0.000
y	0.000	13.679	0.000
z	0.000	0.000	-27.358

Polar
3z²-r²	-54.715
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	55.666	0.000	0.000
y	0.000	55.666	0.000
z	0.000	0.000	12.981

<r²> (average value of r²) Å²

<r²>	1726.478
(<r²>)^1/2	41.551

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: B3LYP/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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All results from a given calculation for C24H12 (Coronene)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)