CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-921.688591
Energy at 298.15K	-921.701053
HF Energy	-921.688591
Nuclear repulsion energy	1826.531786

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3210	3088	0.00
2	A_1g	1658	1595	0.00
3	A_1g	1408	1354	0.00
4	A_1g	1273	1224	0.00
5	A_1g	1063	1022	0.00
6	A_1g	488	469	0.00
7	A_1u	985	947	0.00
8	A_1u	541	521	0.00
9	A_2g	3185	3064	0.00
10	A_2g	1595	1534	0.00
11	A_2g	1290	1241	0.00
12	A_2g	958	922	0.00
13	A_2g	662	637	0.00
14	A_2u	902	868	192.78
15	A_2u	575	553	27.90
16	A_2u	131	126	4.93
17	B_1g	797	767	0.00
18	B_1g	171	164	0.00
19	B_1u	3188	3067	0.00
20	B_1u	1599	1538	0.00
21	B_1u	1477	1421	0.00
22	B_1u	1206	1160	0.00
23	B_1u	695	668	0.00
24	B_1u	572	550	0.00
25	B_2g	1016	978	0.00
26	B_2g	797	767	0.00
27	B_2g	649	624	0.00
28	B_2g	235	226	0.00
29	B_2u	3206	3084	0.00
30	B_2u	1542	1484	0.00
31	B_2u	1397	1344	0.00
32	B_2u	1236	1189	0.00
33	B_2u	1201	1156	0.00
34	B_2u	493	474	0.00
35	E_1g	994	956	0.00
35	E_1g	994	956	0.00
36	E_1g	879	846	0.00
36	E_1g	879	846	0.00
37	E_1g	684	658	0.00
37	E_1g	684	658	0.00
38	E_1g	467	449	0.00
38	E_1g	467	449	0.00
39	E_1g	305	294	0.00
39	E_1g	305	294	0.00
40	E_1u	3209	3087	133.09
40	E_1u	3209	3087	133.09
41	E_1u	3186	3065	7.69
41	E_1u	3186	3065	7.69
42	E_1u	1672	1609	12.12
42	E_1u	1672	1609	12.12
43	E_1u	1557	1498	1.48
43	E_1u	1557	1498	1.48
44	E_1u	1453	1398	0.91
44	E_1u	1453	1398	0.91
45	E_1u	1364	1313	24.34
45	E_1u	1364	1313	24.34
46	E_1u	1264	1216	0.77
46	E_1u	1264	1216	0.77
47	E_1u	1185	1140	7.59
47	E_1u	1185	1140	7.59
48	E_1u	833	802	0.07
48	E_1u	833	802	0.07
49	E_1u	803	772	5.65
49	E_1u	803	772	5.65
50	E_1u	392	377	3.23
50	E_1u	392	377	3.23
51	E_2g	3207	3085	0.00
51	E_2g	3207	3085	0.00
52	E_2g	3187	3066	0.00
52	E_2g	3187	3066	0.00
53	E_2g	1672	1609	0.00
53	E_2g	1672	1609	0.00
54	E_2g	1504	1447	0.00
54	E_2g	1504	1447	0.00
55	E_2g	1487	1430	0.00
55	E_2g	1487	1430	0.00
56	E_2g	1452	1397	0.00
56	E_2g	1452	1397	0.00
57	E_2g	1277	1228	0.00
57	E_2g	1277	1228	0.00
58	E_2g	1213	1167	0.00
58	E_2g	1213	1167	0.00
59	E_2g	1025	986	0.00
59	E_2g	1025	986	0.00
60	E_2g	706	679	0.00
60	E_2g	706	679	0.00
61	E_2g	509	489	0.00
61	E_2g	509	489	0.00
62	E_2g	377	363	0.00
62	E_2g	377	363	0.00
63	E_2u	1008	970	0.00
63	E_2u	1008	970	0.00
64	E_2u	836	804	0.00
64	E_2u	836	804	0.00
65	E_2u	783	753	0.00
65	E_2u	783	753	0.00
66	E_2u	565	544	0.00
66	E_2u	565	544	0.00
67	E_2u	311	299	0.00
67	E_2u	311	299	0.00
68	E_2u	92	89	0.00
68	E_2u	92	89	0.00

Unscaled Zero Point Vibrational Energy (zpe) 62155.0 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 59793.1 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/6-31G

A	B	C
0.01108	0.01108	0.00554

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

Geometric Data calculated at B3LYP/6-31G

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.430
C2	1.239	0.715
C3	1.239	-0.715
C4	0.000	-1.430
C5	-1.239	-0.715
C6	-1.239	0.715
C7	0.000	2.855
C8	2.472	1.427
C9	2.472	-1.427
C10	0.000	-2.855
C11	-2.472	-1.427
C12	-2.472	1.427
C13	1.251	3.542
C14	2.442	2.854
C15	3.693	0.688
C16	3.693	-0.688
C17	2.442	-2.854
C18	1.251	-3.542
C19	-1.251	-3.542
C20	-2.442	-2.854
C21	-3.693	-0.688
C22	-3.693	0.688
C23	-2.442	2.854
C24	-1.251	3.542
H25	1.247	4.628
H26	3.385	3.394
H27	4.632	1.234
H28	4.632	-1.234
H29	3.385	-3.394
H30	1.247	-4.628
H31	-1.247	-4.628
H32	-3.385	-3.394
H33	-4.632	-1.234
H34	-4.632	1.234
H35	-3.385	3.394
H36	-1.247	4.628

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		1.4301	2.4770	2.8602	2.4770	1.4301	1.4248	2.4724	3.7787	4.2850	3.7787	2.4724	2.4545	2.8270	3.7667	4.2571	4.9314	5.1270	5.1270	4.9314	4.2571	3.7667	2.8270	2.4545	3.4325	3.9131	4.6356	5.3432	5.8929	6.1852	6.1852	5.8929	5.3432	4.6356	3.9131	3.4325
C2	1.4301		1.4301	2.4770	2.8602	2.4770	2.4724	1.4248	2.4724	3.7787	4.2850	3.7787	2.8270	2.4545	2.4545	2.8270	3.7667	4.2571	4.9314	5.1270	5.1270	4.9314	4.2571	3.7667	3.9131	3.4325	3.4325	3.9131	4.6356	5.3432	5.8929	6.1852	6.1852	5.8929	5.3432	4.6356
C3	2.4770	1.4301		1.4301	2.4770	2.8602	3.7787	2.4724	1.4248	2.4724	3.7787	4.2850	4.2571	3.7667	2.8270	2.4545	2.4545	2.8270	3.7667	4.2571	4.9314	5.1270	5.1270	4.9314	5.3432	4.6356	3.9131	3.4325	3.4325	3.9131	4.6356	5.3432	5.8929	6.1852	6.1852	5.8929
C4	2.8602	2.4770	1.4301		1.4301	2.4770	4.2850	3.7787	2.4724	1.4248	2.4724	3.7787	5.1270	4.9314	4.2571	3.7667	2.8270	2.4545	2.4545	2.8270	3.7667	4.2571	4.9314	5.1270	6.1852	5.8929	5.3432	4.6356	3.9131	3.4325	3.4325	3.9131	4.6356	5.3432	5.8929	6.1852
C5	2.4770	2.8602	2.4770	1.4301		1.4301	3.7787	4.2850	3.7787	2.4724	1.4248	2.4724	4.9314	5.1270	5.1270	4.9314	4.2571	3.7667	2.8270	2.4545	2.4545	2.8270	3.7667	4.2571	5.8929	6.1852	6.1852	5.8929	5.3432	4.6356	3.9131	3.4325	3.4325	3.9131	4.6356	5.3432
C6	1.4301	2.4770	2.8602	2.4770	1.4301		2.4724	3.7787	4.2850	3.7787	2.4724	1.4248	3.7667	4.2571	4.9314	5.1270	5.1270	4.9314	4.2571	3.7667	2.8270	2.4545	2.4545	2.8270	4.6356	5.3432	5.8929	6.1852	6.1852	5.8929	5.3432	4.6356	3.9131	3.4325	3.4325	3.9131
C7	1.4248	2.4724	3.7787	4.2850	3.7787	2.4724		2.8549	4.9448	5.7097	4.9448	2.8549	1.4270	2.4422	4.2817	5.1174	6.2094	6.5180	6.5180	6.2094	5.1174	4.2817	2.4422	1.4270	2.1677	3.4274	4.9068	6.1784	7.1065	7.5862	7.5862	7.1065	6.1784	4.9068	3.4274	2.1677
C8	2.4724	1.4248	2.4724	3.7787	4.2850	3.7787	2.8549		2.8549	4.9448	5.7097	4.9448	2.4422	1.4270	1.4270	2.4422	4.2817	5.1174	6.2094	6.5180	6.5180	6.2094	5.1174	4.2817	3.4274	2.1677	2.1677	3.4274	4.9068	6.1784	7.1065	7.5862	7.5862	7.1065	6.1784	4.9068
C9	3.7787	2.4724	1.4248	2.4724	3.7787	4.2850	4.9448	2.8549		2.8549	4.9448	5.7097	5.1174	4.2817	2.4422	1.4270	1.4270	2.4422	4.2817	5.1174	6.2094	6.5180	6.5180	6.2094	6.1784	4.9068	3.4274	2.1677	2.1677	3.4274	4.9068	6.1784	7.1065	7.5862	7.5862	7.1065
C10	4.2850	3.7787	2.4724	1.4248	2.4724	3.7787	5.7097	4.9448	2.8549		2.8549	4.9448	6.5180	6.2094	5.1174	4.2817	2.4422	1.4270	1.4270	2.4422	4.2817	5.1174	6.2094	6.5180	7.5862	7.1065	6.1784	4.9068	3.4274	2.1677	2.1677	3.4274	4.9068	6.1784	7.1065	7.5862
C11	3.7787	4.2850	3.7787	2.4724	1.4248	2.4724	4.9448	5.7097	4.9448	2.8549		2.8549	6.2094	6.5180	6.5180	6.2094	5.1174	4.2817	2.4422	1.4270	1.4270	2.4422	4.2817	5.1174	7.1065	7.5862	7.5862	7.1065	6.1784	4.9068	3.4274	2.1677	2.1677	3.4274	4.9068	6.1784
C12	2.4724	3.7787	4.2850	3.7787	2.4724	1.4248	2.8549	4.9448	5.7097	4.9448	2.8549		4.2817	5.1174	6.2094	6.5180	6.5180	6.2094	5.1174	4.2817	2.4422	1.4270	1.4270	2.4422	4.9068	6.1784	7.1065	7.5862	7.5862	7.1065	6.1784	4.9068	3.4274	2.1677	2.1677	3.4274
C13	2.4545	2.8270	4.2571	5.1270	4.9314	3.7667	1.4270	2.4422	5.1174	6.5180	6.2094	4.2817		1.3758	3.7564	4.8843	6.5062	7.0841	7.5127	7.3856	6.5062	5.7083	3.7563	2.5013	1.0862	2.1392	4.0933	5.8518	7.2568	8.1702	8.5434	8.3423	7.5772	6.3187	4.6378	2.7234
C14	2.8270	2.4545	3.7667	4.9314	5.1270	4.2571	2.4422	1.4270	4.2817	6.2094	6.5180	5.1174	1.3758		2.5013	3.7563	5.7083	6.5062	7.3856	7.5127	7.0841	6.5062	4.8843	3.7563	2.1392	1.0862	2.7234	4.6378	6.3187	7.5772	8.3423	8.5434	8.1702	7.2568	5.8518	4.0933
C15	3.7667	2.4545	2.8270	4.2571	5.1270	4.9314	4.2817	1.4270	2.4422	5.1174	6.5180	6.2094	3.7564	2.5013		1.3758	3.7563	4.8843	6.5062	7.0841	7.5127	7.3856	6.5062	5.7083	4.6378	2.7234	1.0862	2.1392	4.0933	5.8518	7.2568	8.1702	8.5434	8.3423	7.5772	6.3187
C16	4.2571	2.8270	2.4545	3.7667	4.9314	5.1270	5.1174	2.4422	1.4270	4.2817	6.2094	6.5180	4.8843	3.7563	1.3758		2.5013	3.7564	5.7083	6.5062	7.3856	7.5127	7.0841	6.5062	5.8518	4.0933	2.1392	1.0862	2.7234	4.6378	6.3187	7.5772	8.3423	8.5434	8.1702	7.2568
C17	4.9314	3.7667	2.4545	2.8270	4.2571	5.1270	6.2094	4.2817	1.4270	2.4422	5.1174	6.5180	6.5062	5.7083	3.7563	2.5013		1.3758	3.7563	4.8843	6.5062	7.0841	7.5127	7.3856	7.5772	6.3187	4.6378	2.7234	1.0862	2.1392	4.0933	5.8518	7.2568	8.1702	8.5434	8.3423
C18	5.1270	4.2571	2.8270	2.4545	3.7667	4.9314	6.5180	5.1174	2.4422	1.4270	4.2817	6.2094	7.0841	6.5062	4.8843	3.7564	1.3758		2.5013	3.7563	5.7083	6.5062	7.3856	7.5127	8.1702	7.2568	5.8518	4.0933	2.1392	1.0862	2.7234	4.6378	6.3187	7.5772	8.3423	8.5434
C19	5.1270	4.9314	3.7667	2.4545	2.8270	4.2571	6.5180	6.2094	4.2817	1.4270	2.4422	5.1174	7.5127	7.3856	6.5062	5.7083	3.7563	2.5013		1.3758	3.7564	4.8843	6.5062	7.0841	8.5434	8.3423	7.5772	6.3187	4.6378	2.7234	1.0862	2.1392	4.0933	5.8518	7.2568	8.1702
C20	4.9314	5.1270	4.2571	2.8270	2.4545	3.7667	6.2094	6.5180	5.1174	2.4422	1.4270	4.2817	7.3856	7.5127	7.0841	6.5062	4.8843	3.7563	1.3758		2.5013	3.7563	5.7083	6.5062	8.3423	8.5434	8.1702	7.2568	5.8518	4.0933	2.1392	1.0862	2.7234	4.6378	6.3187	7.5772
C21	4.2571	5.1270	4.9314	3.7667	2.4545	2.8270	5.1174	6.5180	6.2094	4.2817	1.4270	2.4422	6.5062	7.0841	7.5127	7.3856	6.5062	5.7083	3.7564	2.5013		1.3758	3.7563	4.8843	7.2568	8.1702	8.5434	8.3423	7.5772	6.3187	4.6378	2.7234	1.0862	2.1392	4.0933	5.8518
C22	3.7667	4.9314	5.1270	4.2571	2.8270	2.4545	4.2817	6.2094	6.5180	5.1174	2.4422	1.4270	5.7083	6.5062	7.3856	7.5127	7.0841	6.5062	4.8843	3.7563	1.3758		2.5013	3.7564	6.3187	7.5772	8.3423	8.5434	8.1702	7.2568	5.8518	4.0933	2.1392	1.0862	2.7234	4.6378
C23	2.8270	4.2571	5.1270	4.9314	3.7667	2.4545	2.4422	5.1174	6.5180	6.2094	4.2817	1.4270	3.7563	4.8843	6.5062	7.0841	7.5127	7.3856	6.5062	5.7083	3.7563	2.5013		1.3758	4.0933	5.8518	7.2568	8.1702	8.5434	8.3423	7.5772	6.3187	4.6378	2.7234	1.0862	2.1392
C24	2.4545	3.7667	4.9314	5.1270	4.2571	2.8270	1.4270	4.2817	6.2094	6.5180	5.1174	2.4422	2.5013	3.7563	5.7083	6.5062	7.3856	7.5127	7.0841	6.5062	4.8843	3.7564	1.3758		2.7234	4.6378	6.3187	7.5772	8.3423	8.5434	8.1702	7.2568	5.8518	4.0933	2.1392	1.0862
H25	3.4325	3.9131	5.3432	6.1852	5.8929	4.6356	2.1677	3.4274	6.1784	7.5862	7.1065	4.9068	1.0862	2.1392	4.6378	5.8518	7.5772	8.1702	8.5434	8.3423	7.2568	6.3187	4.0933	2.7234		2.4687	4.7932	6.7695	8.3020	9.2564	9.5863	9.2630	8.3020	6.7877	4.7932	2.4936
H26	3.9131	3.4325	4.6356	5.8929	6.1852	5.3432	3.4274	2.1677	4.9068	7.1065	7.5862	6.1784	2.1392	1.0862	2.7234	4.0933	6.3187	7.2568	8.3423	8.5434	8.1702	7.5772	5.8518	4.6378	2.4687		2.4935	4.7932	6.7877	8.3020	9.2630	9.5864	9.2564	8.3020	6.7695	4.7932
H27	4.6356	3.4325	3.9131	5.3432	6.1852	5.8929	4.9068	2.1677	3.4274	6.1784	7.5862	7.1065	4.0933	2.7234	1.0862	2.1392	4.6378	5.8518	7.5772	8.1702	8.5434	8.3423	7.2568	6.3187	4.7932	2.4935		2.4687	4.7932	6.7695	8.3020	9.2564	9.5863	9.2630	8.3020	6.7877
H28	5.3432	3.9131	3.4325	4.6356	5.8929	6.1852	6.1784	3.4274	2.1677	4.9068	7.1065	7.5862	5.8518	4.6378	2.1392	1.0862	2.7234	4.0933	6.3187	7.2568	8.3423	8.5434	8.1702	7.5772	6.7695	4.7932	2.4687		2.4935	4.7932	6.7877	8.3020	9.2630	9.5863	9.2564	8.3020
H29	5.8929	4.6356	3.4325	3.9131	5.3432	6.1852	7.1065	4.9068	2.1677	3.4274	6.1784	7.5862	7.2568	6.3187	4.0933	2.7234	1.0862	2.1392	4.6378	5.8518	7.5772	8.1702	8.5434	8.3423	8.3020	6.7877	4.7932	2.4935		2.4687	4.7932	6.7695	8.3020	9.2564	9.5864	9.2630
H30	6.1852	5.3432	3.9131	3.4325	4.6356	5.8929	7.5862	6.1784	3.4274	2.1677	4.9068	7.1065	8.1702	7.5772	5.8518	4.6378	2.1392	1.0862	2.7234	4.0933	6.3187	7.2568	8.3423	8.5434	9.2564	8.3020	6.7695	4.7932	2.4687		2.4936	4.7932	6.7877	8.3020	9.2630	9.5863
H31	6.1852	5.8929	4.6356	3.4325	3.9131	5.3432	7.5862	7.1065	4.9068	2.1677	3.4274	6.1784	8.5434	8.3423	7.2568	6.3187	4.0933	2.7234	1.0862	2.1392	4.6378	5.8518	7.5772	8.1702	9.5863	9.2630	8.3020	6.7877	4.7932	2.4936		2.4687	4.7932	6.7695	8.3020	9.2564
H32	5.8929	6.1852	5.3432	3.9131	3.4325	4.6356	7.1065	7.5862	6.1784	3.4274	2.1677	4.9068	8.3423	8.5434	8.1702	7.5772	5.8518	4.6378	2.1392	1.0862	2.7234	4.0933	6.3187	7.2568	9.2630	9.5864	9.2564	8.3020	6.7695	4.7932	2.4687		2.4935	4.7932	6.7877	8.3020
H33	5.3432	6.1852	5.8929	4.6356	3.4325	3.9131	6.1784	7.5862	7.1065	4.9068	2.1677	3.4274	7.5772	8.1702	8.5434	8.3423	7.2568	6.3187	4.0933	2.7234	1.0862	2.1392	4.6378	5.8518	8.3020	9.2564	9.5863	9.2630	8.3020	6.7877	4.7932	2.4935		2.4687	4.7932	6.7695
H34	4.6356	5.8929	6.1852	5.3432	3.9131	3.4325	4.9068	7.1065	7.5862	6.1784	3.4274	2.1677	6.3187	7.2568	8.3423	8.5434	8.1702	7.5772	5.8518	4.6378	2.1392	1.0862	2.7234	4.0933	6.7877	8.3020	9.2630	9.5863	9.2564	8.3020	6.7695	4.7932	2.4687		2.4935	4.7932
H35	3.9131	5.3432	6.1852	5.8929	4.6356	3.4325	3.4274	6.1784	7.5862	7.1065	4.9068	2.1677	4.6378	5.8518	7.5772	8.1702	8.5434	8.3423	7.2568	6.3187	4.0933	2.7234	1.0862	2.1392	4.7932	6.7695	8.3020	9.2564	9.5864	9.2630	8.3020	6.7877	4.7932	2.4935		2.4687
H36	3.4325	4.6356	5.8929	6.1852	5.3432	3.9131	2.1677	4.9068	7.1065	7.5862	6.1784	3.4274	2.7234	4.0933	6.3187	7.2568	8.3423	8.5434	8.1702	7.5772	5.8518	4.6378	2.1392	1.0862	2.4936	4.7932	6.7877	8.3020	9.2630	9.5863	9.2564	8.3020	6.7695	4.7932	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	118.786	C1	C7	C24	118.786
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.786	C2	C8	C15	118.786
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.786
C3	C9	C17	118.786	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.786	C4	C10	C19	118.786
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.786	C5	C11	C21	118.786
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.786	C6	C12	C23	118.786
C7	C13	C14	121.214	C7	C13	H25	118.581
C7	C24	C23	121.214	C7	C24	H36	118.581
C8	C14	C13	121.214	C8	C14	H26	118.581
C8	C15	C16	121.214	C8	C15	H27	118.581
C9	C16	C15	121.214	C9	C16	H28	118.581
C9	C17	C18	121.214	C9	C17	H29	118.581
C10	C18	C17	121.214	C10	C18	H30	118.581
C10	C19	C20	121.214	C10	C19	H31	118.581
C11	C20	C19	121.214	C11	C20	H32	118.581
C11	C21	C22	121.214	C11	C21	H33	118.581
C12	C22	C21	121.214	C12	C22	H34	118.581
C12	C23	C24	121.214	C12	C23	H35	118.581
C13	C7	C24	122.428	C13	C14	H26	120.205
C14	C8	C15	122.428	C14	C13	H25	120.205
C15	C16	H28	120.205	C16	C9	C17	122.428
C16	C15	H27	120.205	C17	C18	H30	120.205
C18	C10	C19	122.428	C18	C17	H29	120.205
C19	C20	H32	120.205	C20	C11	C21	122.428
C20	C19	H31	120.205	C21	C22	H34	120.205
C22	C12	C23	122.428	C22	C21	H33	120.205
C23	C24	H36	120.205	C24	C23	H35	120.205

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.012
2	C	-0.012
3	C	-0.012
4	C	-0.012
5	C	-0.012
6	C	-0.012
7	C	0.075
8	C	0.075
9	C	0.075
10	C	0.075
11	C	0.075
12	C	0.075
13	C	-0.161
14	C	-0.161
15	C	-0.161
16	C	-0.161
17	C	-0.161
18	C	-0.161
19	C	-0.161
20	C	-0.161
21	C	-0.161
22	C	-0.161
23	C	-0.161
24	C	-0.161
25	H	0.130
26	H	0.130
27	H	0.130
28	H	0.130
29	H	0.130
30	H	0.130
31	H	0.130
32	H	0.130
33	H	0.130
34	H	0.130
35	H	0.130
36	H	0.130

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-117.110	0.000	0.000
y	0.000	-117.110	0.000
z	0.000	0.000	-142.858

Traceless
	x	y	z
x	12.874	0.000	0.000
y	0.000	12.874	0.000
z	0.000	0.000	-25.748

Polar
3z²-r²	-51.496
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	53.477	0.000	0.000
y	0.000	53.478	0.000
z	0.000	0.000	9.377

<r²> (average value of r²) Å²

<r²>	1737.169
(<r²>)^1/2	41.679

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: B3LYP/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 C24H12 (Coronene)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)