CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-916.446534
Energy at 298.15K	-916.459099
HF Energy	-916.446534
Nuclear repulsion energy	1831.104803

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3197	3028	0.00
2	A_1g	1672	1583	0.00
3	A_1g	1386	1313	0.00
4	A_1g	1280	1212	0.00
5	A_1g	1060	1004	0.00
6	A_1g	490	464	0.00
7	A_1u	1031	977	0.00
8	A_1u	556	526	0.00
9	A_2g	3177	3009	0.00
10	A_2g	1578	1495	0.00
11	A_2g	1296	1228	0.00
12	A_2g	969	918	0.00
13	A_2g	668	633	0.00
14	A_2u	919	870	221.86
15	A_2u	565	535	46.75
16	A_2u	124	118	9.16
17	B_1g	813	770	0.00
18	B_1g	169	160	0.00
19	B_1u	3179	3011	0.00
20	B_1u	1607	1522	0.00
21	B_1u	1482	1404	0.00
22	B_1u	1211	1147	0.00
23	B_1u	693	657	0.00
24	B_1u	580	549	0.00
25	B_2g	1058	1002	0.00
26	B_2g	864	818	0.00
27	B_2g	670	634	0.00
28	B_2g	232	220	0.00
29	B_2u	3195	3026	0.00
30	B_2u	1537	1456	0.00
31	B_2u	1378	1305	0.00
32	B_2u	1222	1157	0.00
33	B_2u	1151	1090	0.00
34	B_2u	497	470	0.00
35	E_1g	1040	985	0.00
35	E_1g	1040	985	0.00
36	E_1g	898	851	0.00
36	E_1g	898	851	0.00
37	E_1g	694	657	0.00
37	E_1g	694	657	0.00
38	E_1g	467	443	0.00
38	E_1g	467	443	0.00
39	E_1g	299	283	0.00
39	E_1g	299	283	0.00
40	E_1u	3196	3028	30.13
40	E_1u	3196	3028	30.61
41	E_1u	3178	3010	0.65
41	E_1u	3178	3010	0.60
42	E_1u	1677	1588	16.83
42	E_1u	1677	1588	16.76
43	E_1u	1551	1469	2.57
43	E_1u	1551	1469	2.61
44	E_1u	1435	1359	0.12
44	E_1u	1435	1359	0.12
45	E_1u	1360	1289	27.79
45	E_1u	1360	1289	27.86
46	E_1u	1261	1194	1.38
46	E_1u	1261	1194	1.41
47	E_1u	1195	1132	6.93
47	E_1u	1195	1132	6.77
48	E_1u	839	795	0.11
48	E_1u	839	795	0.12
49	E_1u	808	765	7.72
49	E_1u	808	765	7.76
50	E_1u	394	373	2.58
50	E_1u	394	373	2.61
51	E_2g	3195	3027	0.00
51	E_2g	3195	3027	0.00
52	E_2g	3178	3011	0.00
52	E_2g	3178	3011	0.00
53	E_2g	1670	1582	0.00
53	E_2g	1670	1582	0.00
54	E_2g	1503	1424	0.00
54	E_2g	1503	1424	0.00
55	E_2g	1470	1393	0.00
55	E_2g	1470	1393	0.00
56	E_2g	1444	1367	0.00
56	E_2g	1444	1367	0.00
57	E_2g	1256	1189	0.00
57	E_2g	1256	1189	0.00
58	E_2g	1226	1162	0.00
58	E_2g	1226	1162	0.00
59	E_2g	1028	973	0.00
59	E_2g	1028	973	0.00
60	E_2g	706	668	0.00
60	E_2g	706	668	0.00
61	E_2g	511	484	0.00
61	E_2g	511	484	0.00
62	E_2g	380	360	0.00
62	E_2g	380	360	0.00
63	E_2u	1052	997	0.00
63	E_2u	1052	997	0.00
64	E_2u	860	814	0.00
64	E_2u	860	814	0.00
65	E_2u	803	761	0.00
65	E_2u	803	761	0.00
66	E_2u	559	530	0.00
66	E_2u	559	530	0.00
67	E_2u	308	291	0.00
67	E_2u	308	291	0.00
68	E_2u	91	86	0.00
68	E_2u	91	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 62283.3 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 58994.7 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 M06-2X/3-21G*

A	B	C
0.01113	0.01113	0.00557

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.430
C2	1.238	0.715
C3	1.238	-0.715
C4	0.000	-1.430
C5	-1.238	-0.715
C6	-1.238	0.715
C7	0.000	2.843
C8	2.462	1.422
C9	2.462	-1.422
C10	0.000	-2.843
C11	-2.462	-1.422
C12	-2.462	1.422
C13	1.250	3.534
C14	2.435	2.849
C15	3.685	0.684
C16	3.685	-0.684
C17	2.435	-2.849
C18	1.250	-3.534
C19	-1.250	-3.534
C20	-2.435	-2.849
C21	-3.685	-0.684
C22	-3.685	0.684
C23	-2.435	2.849
C24	-1.250	3.534
H25	1.241	4.618
H26	3.379	3.383
H27	4.619	1.234
H28	4.619	-1.234
H29	3.379	-3.383
H30	1.241	-4.618
H31	-1.241	-4.618
H32	-3.379	-3.383
H33	-4.619	-1.234
H34	-4.619	1.234
H35	-3.379	3.383
H36	-1.241	4.618

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		1.4295	2.4760	2.8591	2.4760	1.4295	1.4136	2.4622	3.7671	4.2726	3.7671	2.4622	2.4474	2.8188	3.7598	4.2484	4.9233	5.1181	5.1181	4.9233	4.2484	3.7598	2.8188	2.4474	3.4211	3.9029	4.6235	5.3325	5.8804	6.1732	6.1732	5.8804	5.3325	4.6235	3.9029	3.4211
C2	1.4295		1.4295	2.4760	2.8591	2.4760	2.4622	1.4135	2.4622	3.7671	4.2726	3.7671	2.8188	2.4474	2.4474	2.8188	3.7598	4.2484	4.9233	5.1181	5.1181	4.9233	4.2484	3.7598	3.9029	3.4211	3.4211	3.9029	4.6235	5.3325	5.8804	6.1732	6.1732	5.8804	5.3325	4.6235
C3	2.4760	1.4295		1.4295	2.4760	2.8591	3.7671	2.4622	1.4135	2.4622	3.7671	4.2726	4.2484	3.7598	2.8188	2.4474	2.4474	2.8188	3.7598	4.2484	4.9233	5.1181	5.1181	4.9233	5.3325	4.6235	3.9029	3.4211	3.4211	3.9029	4.6235	5.3325	5.8804	6.1732	6.1732	5.8804
C4	2.8591	2.4760	1.4295		1.4295	2.4760	4.2726	3.7671	2.4622	1.4136	2.4622	3.7671	5.1181	4.9233	4.2484	3.7598	2.8188	2.4474	2.4474	2.8188	3.7598	4.2484	4.9233	5.1181	6.1732	5.8804	5.3325	4.6235	3.9029	3.4211	3.4211	3.9029	4.6235	5.3325	5.8804	6.1732
C5	2.4760	2.8591	2.4760	1.4295		1.4295	3.7671	4.2726	3.7671	2.4622	1.4135	2.4622	4.9233	5.1181	5.1181	4.9233	4.2484	3.7598	2.8188	2.4474	2.4474	2.8188	3.7598	4.2484	5.8804	6.1732	6.1732	5.8804	5.3325	4.6235	3.9029	3.4211	3.4211	3.9029	4.6235	5.3325
C6	1.4295	2.4760	2.8591	2.4760	1.4295		2.4622	3.7671	4.2726	3.7671	2.4622	1.4135	3.7598	4.2484	4.9233	5.1181	5.1181	4.9233	4.2484	3.7598	2.8188	2.4474	2.4474	2.8188	4.6235	5.3325	5.8804	6.1732	6.1732	5.8804	5.3325	4.6235	3.9029	3.4211	3.4211	3.9029
C7	1.4136	2.4622	3.7671	4.2726	3.7671	2.4622		2.8431	4.9244	5.6862	4.9244	2.8431	1.4281	2.4351	4.2710	5.1012	6.1915	6.4980	6.4980	6.1915	5.1012	4.2710	2.4351	1.4281	2.1653	3.4216	4.8915	6.1615	7.0841	7.5633	7.5633	7.0841	6.1615	4.8915	3.4216	2.1653
C8	2.4622	1.4135	2.4622	3.7671	4.2726	3.7671	2.8431		2.8431	4.9244	5.6862	4.9244	2.4351	1.4281	1.4281	2.4351	4.2710	5.1012	6.1915	6.4980	6.4980	6.1915	5.1012	4.2710	3.4216	2.1653	2.1653	3.4216	4.8915	6.1615	7.0841	7.5633	7.5633	7.0841	6.1615	4.8915
C9	3.7671	2.4622	1.4135	2.4622	3.7671	4.2726	4.9244	2.8431		2.8431	4.9244	5.6862	5.1012	4.2710	2.4351	1.4281	1.4281	2.4351	4.2710	5.1012	6.1915	6.4980	6.4980	6.1915	6.1615	4.8915	3.4216	2.1653	2.1653	3.4216	4.8915	6.1615	7.0841	7.5633	7.5633	7.0841
C10	4.2726	3.7671	2.4622	1.4136	2.4622	3.7671	5.6862	4.9244	2.8431		2.8431	4.9244	6.4980	6.1915	5.1012	4.2710	2.4351	1.4281	1.4281	2.4351	4.2710	5.1012	6.1915	6.4980	7.5633	7.0841	6.1615	4.8915	3.4216	2.1653	2.1653	3.4216	4.8915	6.1615	7.0841	7.5633
C11	3.7671	4.2726	3.7671	2.4622	1.4135	2.4622	4.9244	5.6862	4.9244	2.8431		2.8431	6.1915	6.4980	6.4980	6.1915	5.1012	4.2710	2.4351	1.4281	1.4281	2.4351	4.2710	5.1012	7.0841	7.5633	7.5633	7.0841	6.1615	4.8915	3.4216	2.1653	2.1653	3.4216	4.8915	6.1615
C12	2.4622	3.7671	4.2726	3.7671	2.4622	1.4135	2.8431	4.9244	5.6862	4.9244	2.8431		4.2710	5.1012	6.1915	6.4980	6.4980	6.1915	5.1012	4.2710	2.4351	1.4281	1.4281	2.4351	4.8915	6.1615	7.0841	7.5633	7.5633	7.0841	6.1615	4.8915	3.4216	2.1653	2.1653	3.4216
C13	2.4474	2.8188	4.2484	5.1181	4.9233	3.7598	1.4281	2.4351	5.1012	6.4980	6.1915	4.2710		1.3684	3.7482	4.8702	6.4920	7.0671	7.4964	7.3704	6.4920	5.6988	3.7482	2.5002	1.0842	2.1339	4.0791	5.8383	7.2371	8.1513	8.5233	8.3228	7.5620	6.3038	4.6312	2.7165
C14	2.8188	2.4474	3.7598	4.9233	5.1181	4.2484	2.4351	1.4281	4.2710	6.1915	6.4980	5.1012	1.3684		2.5002	3.7482	5.6988	6.4920	7.3704	7.4964	7.0671	6.4920	4.8702	3.7482	2.1339	1.0842	2.7165	4.6312	6.3038	7.5620	8.3228	8.5233	8.1513	7.2371	5.8383	4.0791
C15	3.7598	2.4474	2.8188	4.2484	5.1181	4.9233	4.2710	1.4281	2.4351	5.1012	6.4980	6.1915	3.7482	2.5002		1.3684	3.7482	4.8702	6.4920	7.0671	7.4964	7.3704	6.4920	5.6988	4.6312	2.7165	1.0842	2.1339	4.0791	5.8383	7.2371	8.1513	8.5233	8.3228	7.5620	6.3038
C16	4.2484	2.8188	2.4474	3.7598	4.9233	5.1181	5.1012	2.4351	1.4281	4.2710	6.1915	6.4980	4.8702	3.7482	1.3684		2.5002	3.7482	5.6988	6.4920	7.3704	7.4964	7.0671	6.4920	5.8383	4.0791	2.1339	1.0842	2.7165	4.6312	6.3038	7.5620	8.3228	8.5233	8.1513	7.2371
C17	4.9233	3.7598	2.4474	2.8188	4.2484	5.1181	6.1915	4.2710	1.4281	2.4351	5.1012	6.4980	6.4920	5.6988	3.7482	2.5002		1.3684	3.7482	4.8702	6.4920	7.0671	7.4964	7.3704	7.5620	6.3038	4.6312	2.7165	1.0842	2.1339	4.0791	5.8383	7.2371	8.1513	8.5233	8.3228
C18	5.1181	4.2484	2.8188	2.4474	3.7598	4.9233	6.4980	5.1012	2.4351	1.4281	4.2710	6.1915	7.0671	6.4920	4.8702	3.7482	1.3684		2.5002	3.7482	5.6988	6.4920	7.3704	7.4964	8.1513	7.2371	5.8383	4.0791	2.1339	1.0842	2.7165	4.6312	6.3038	7.5620	8.3228	8.5233
C19	5.1181	4.9233	3.7598	2.4474	2.8188	4.2484	6.4980	6.1915	4.2710	1.4281	2.4351	5.1012	7.4964	7.3704	6.4920	5.6988	3.7482	2.5002		1.3684	3.7482	4.8702	6.4920	7.0671	8.5233	8.3228	7.5620	6.3038	4.6312	2.7165	1.0842	2.1339	4.0791	5.8383	7.2371	8.1513
C20	4.9233	5.1181	4.2484	2.8188	2.4474	3.7598	6.1915	6.4980	5.1012	2.4351	1.4281	4.2710	7.3704	7.4964	7.0671	6.4920	4.8702	3.7482	1.3684		2.5002	3.7482	5.6988	6.4920	8.3228	8.5233	8.1513	7.2371	5.8383	4.0791	2.1339	1.0842	2.7165	4.6312	6.3038	7.5620
C21	4.2484	5.1181	4.9233	3.7598	2.4474	2.8188	5.1012	6.4980	6.1915	4.2710	1.4281	2.4351	6.4920	7.0671	7.4964	7.3704	6.4920	5.6988	3.7482	2.5002		1.3684	3.7482	4.8702	7.2371	8.1513	8.5233	8.3228	7.5620	6.3038	4.6312	2.7165	1.0842	2.1339	4.0791	5.8383
C22	3.7598	4.9233	5.1181	4.2484	2.8188	2.4474	4.2710	6.1915	6.4980	5.1012	2.4351	1.4281	5.6988	6.4920	7.3704	7.4964	7.0671	6.4920	4.8702	3.7482	1.3684		2.5002	3.7482	6.3038	7.5620	8.3228	8.5233	8.1513	7.2371	5.8383	4.0791	2.1339	1.0842	2.7165	4.6312
C23	2.8188	4.2484	5.1181	4.9233	3.7598	2.4474	2.4351	5.1012	6.4980	6.1915	4.2710	1.4281	3.7482	4.8702	6.4920	7.0671	7.4964	7.3704	6.4920	5.6988	3.7482	2.5002		1.3684	4.0791	5.8383	7.2371	8.1513	8.5233	8.3228	7.5620	6.3038	4.6312	2.7165	1.0842	2.1339
C24	2.4474	3.7598	4.9233	5.1181	4.2484	2.8188	1.4281	4.2710	6.1915	6.4980	5.1012	2.4351	2.5002	3.7482	5.6988	6.4920	7.3704	7.4964	7.0671	6.4920	4.8702	3.7482	1.3684		2.7165	4.6312	6.3038	7.5620	8.3228	8.5233	8.1513	7.2371	5.8383	4.0791	2.1339	1.0842
H25	3.4211	3.9029	5.3325	6.1732	5.8804	4.6235	2.1653	3.4216	6.1615	7.5633	7.0841	4.8915	1.0842	2.1339	4.6312	5.8383	7.5620	8.1513	8.5233	8.3228	7.2371	6.3038	4.0791	2.7165		2.4687	4.7815	6.7574	8.2818	9.2354	9.5630	9.2388	8.2818	6.7667	4.7815	2.4815
H26	3.9029	3.4211	4.6235	5.8804	6.1732	5.3325	3.4216	2.1653	4.8915	7.0841	7.5633	6.1615	2.1339	1.0842	2.7165	4.0791	6.3038	7.2371	8.3228	8.5233	8.1513	7.5620	5.8383	4.6312	2.4687		2.4815	4.7815	6.7667	8.2818	9.2388	9.5630	9.2354	8.2818	6.7574	4.7815
H27	4.6235	3.4211	3.9029	5.3325	6.1732	5.8804	4.8915	2.1653	3.4216	6.1615	7.5633	7.0841	4.0791	2.7165	1.0842	2.1339	4.6312	5.8383	7.5620	8.1513	8.5233	8.3228	7.2371	6.3038	4.7815	2.4815		2.4687	4.7815	6.7574	8.2818	9.2354	9.5630	9.2388	8.2818	6.7667
H28	5.3325	3.9029	3.4211	4.6235	5.8804	6.1732	6.1615	3.4216	2.1653	4.8915	7.0841	7.5633	5.8383	4.6312	2.1339	1.0842	2.7165	4.0791	6.3038	7.2371	8.3228	8.5233	8.1513	7.5620	6.7574	4.7815	2.4687		2.4815	4.7815	6.7667	8.2818	9.2388	9.5630	9.2354	8.2818
H29	5.8804	4.6235	3.4211	3.9029	5.3325	6.1732	7.0841	4.8915	2.1653	3.4216	6.1615	7.5633	7.2371	6.3038	4.0791	2.7165	1.0842	2.1339	4.6312	5.8383	7.5620	8.1513	8.5233	8.3228	8.2818	6.7667	4.7815	2.4815		2.4687	4.7815	6.7574	8.2818	9.2354	9.5630	9.2388
H30	6.1732	5.3325	3.9029	3.4211	4.6235	5.8804	7.5633	6.1615	3.4216	2.1653	4.8915	7.0841	8.1513	7.5620	5.8383	4.6312	2.1339	1.0842	2.7165	4.0791	6.3038	7.2371	8.3228	8.5233	9.2354	8.2818	6.7574	4.7815	2.4687		2.4815	4.7815	6.7667	8.2818	9.2388	9.5630
H31	6.1732	5.8804	4.6235	3.4211	3.9029	5.3325	7.5633	7.0841	4.8915	2.1653	3.4216	6.1615	8.5233	8.3228	7.2371	6.3038	4.0791	2.7165	1.0842	2.1339	4.6312	5.8383	7.5620	8.1513	9.5630	9.2388	8.2818	6.7667	4.7815	2.4815		2.4687	4.7815	6.7574	8.2818	9.2354
H32	5.8804	6.1732	5.3325	3.9029	3.4211	4.6235	7.0841	7.5633	6.1615	3.4216	2.1653	4.8915	8.3228	8.5233	8.1513	7.5620	5.8383	4.6312	2.1339	1.0842	2.7165	4.0791	6.3038	7.2371	9.2388	9.5630	9.2354	8.2818	6.7574	4.7815	2.4687		2.4815	4.7815	6.7667	8.2818
H33	5.3325	6.1732	5.8804	4.6235	3.4211	3.9029	6.1615	7.5633	7.0841	4.8915	2.1653	3.4216	7.5620	8.1513	8.5233	8.3228	7.2371	6.3038	4.0791	2.7165	1.0842	2.1339	4.6312	5.8383	8.2818	9.2354	9.5630	9.2388	8.2818	6.7667	4.7815	2.4815		2.4687	4.7815	6.7574
H34	4.6235	5.8804	6.1732	5.3325	3.9029	3.4211	4.8915	7.0841	7.5633	6.1615	3.4216	2.1653	6.3038	7.2371	8.3228	8.5233	8.1513	7.5620	5.8383	4.6312	2.1339	1.0842	2.7165	4.0791	6.7667	8.2818	9.2388	9.5630	9.2354	8.2818	6.7574	4.7815	2.4687		2.4815	4.7815
H35	3.9029	5.3325	6.1732	5.8804	4.6235	3.4211	3.4216	6.1615	7.5633	7.0841	4.8915	2.1653	4.6312	5.8383	7.5620	8.1513	8.5233	8.3228	7.2371	6.3038	4.0791	2.7165	1.0842	2.1339	4.7815	6.7574	8.2818	9.2354	9.5630	9.2388	8.2818	6.7667	4.7815	2.4815		2.4687
H36	3.4211	4.6235	5.8804	6.1732	5.3325	3.9029	2.1653	4.8915	7.0841	7.5633	6.1615	3.4216	2.7165	4.0791	6.3038	7.2371	8.3228	8.5233	8.1513	7.5620	5.8383	4.6312	2.1339	1.0842	2.4815	4.7815	6.7667	8.2818	9.2388	9.5630	9.2354	8.2818	6.7574	4.7815	2.4687

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	118.914	C1	C7	C24	118.914
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.914	C2	C8	C15	118.914
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.914
C3	C9	C17	118.914	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.914	C4	C10	C19	118.914
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.914	C5	C11	C21	118.914
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.914	C6	C12	C23	118.914
C7	C13	C14	121.086	C7	C13	H25	118.420
C7	C24	C23	121.086	C7	C24	H36	118.420
C8	C14	C13	121.086	C8	C14	H26	118.420
C8	C15	C16	121.086	C8	C15	H27	118.420
C9	C16	C15	121.086	C9	C16	H28	118.420
C9	C17	C18	121.086	C9	C17	H29	118.420
C10	C18	C17	121.086	C10	C18	H30	118.420
C10	C19	C20	121.086	C10	C19	H31	118.420
C11	C20	C19	121.086	C11	C20	H32	118.420
C11	C21	C22	121.086	C11	C21	H33	118.420
C12	C22	C21	121.086	C12	C22	H34	118.420
C12	C23	C24	121.086	C12	C23	H35	118.420
C13	C7	C24	122.172	C13	C14	H26	120.494
C14	C8	C15	122.172	C14	C13	H25	120.494
C15	C16	H28	120.494	C16	C9	C17	122.172
C16	C15	H27	120.494	C17	C18	H30	120.494
C18	C10	C19	122.172	C18	C17	H29	120.494
C19	C20	H32	120.494	C20	C11	C21	122.172
C20	C19	H31	120.494	C21	C22	H34	120.494
C22	C12	C23	122.172	C22	C21	H33	120.494
C23	C24	H36	120.494	C24	C23	H35	120.494

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.015
2	C	-0.015
3	C	-0.015
4	C	-0.015
5	C	-0.015
6	C	-0.015
7	C	-0.052
8	C	-0.052
9	C	-0.052
10	C	-0.052
11	C	-0.052
12	C	-0.052
13	C	-0.177
14	C	-0.177
15	C	-0.177
16	C	-0.177
17	C	-0.177
18	C	-0.177
19	C	-0.177
20	C	-0.177
21	C	-0.177
22	C	-0.177
23	C	-0.177
24	C	-0.177
25	H	0.210
26	H	0.210
27	H	0.210
28	H	0.210
29	H	0.210
30	H	0.210
31	H	0.210
32	H	0.210
33	H	0.210
34	H	0.210
35	H	0.210
36	H	0.210

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-113.081	0.000	0.000
y	0.000	-113.081	0.000
z	0.000	0.000	-149.578

Traceless
	x	y	z
x	18.249	0.000	0.000
y	0.000	18.249	0.000
z	0.000	0.000	-36.497

Polar
3z²-r²	-72.994
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	49.469	0.000	0.000
y	0.000	49.510	0.000
z	0.000	0.000	7.534

<r²> (average value of r²) Å²

<r²>	1728.658
(<r²>)^1/2	41.577

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)