CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-921.102510
Energy at 298.15K	-921.114927
HF Energy	-921.102510
Nuclear repulsion energy	1841.827193

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 PBE1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3199	3074	0.00
2	A_1g	1662	1597	0.00
3	A_1g	1409	1354	0.00
4	A_1g	1250	1202	0.00
5	A_1g	1057	1016	0.00
6	A_1g	493	474	0.00
7	A_1u	974	936	0.00
8	A_1u	540	519	0.00
9	A_2g	3178	3054	0.00
10	A_2g	1594	1532	0.00
11	A_2g	1258	1209	0.00
12	A_2g	947	910	0.00
13	A_2g	640	615	0.00
14	A_2u	885	850	149.72
15	A_2u	567	545	39.35
16	A_2u	127	122	6.34
17	B_1g	783	753	0.00
18	B_1g	167	161	0.00
19	B_1u	3180	3056	0.00
20	B_1u	1615	1552	0.00
21	B_1u	1446	1390	0.00
22	B_1u	1192	1145	0.00
23	B_1u	684	658	0.00
24	B_1u	567	545	0.00
25	B_2g	995	956	0.00
26	B_2g	916	881	0.00
27	B_2g	671	645	0.00
28	B_2g	228	219	0.00
29	B_2u	3196	3071	0.00
30	B_2u	1548	1488	0.00
31	B_2u	1398	1343	0.00
32	B_2u	1235	1187	0.00
33	B_2u	1159	1114	0.00
34	B_2u	480	461	0.00
35	E_1g	980	942	0.00
35	E_1g	980	942	0.00
36	E_1g	867	833	0.00
36	E_1g	867	833	0.00
37	E_1g	685	658	0.00
37	E_1g	685	658	0.00
38	E_1g	462	444	0.00
38	E_1g	462	444	0.00
39	E_1g	300	288	0.00
39	E_1g	300	288	0.00
40	E_1u	3198	3073	76.35
40	E_1u	3198	3073	76.34
41	E_1u	3179	3055	4.87
41	E_1u	3179	3055	4.86
42	E_1u	1680	1614	9.75
42	E_1u	1680	1614	9.75
43	E_1u	1551	1490	3.44
43	E_1u	1551	1490	3.44
44	E_1u	1459	1402	0.39
44	E_1u	1459	1402	0.39
45	E_1u	1350	1297	23.42
45	E_1u	1350	1297	23.42
46	E_1u	1244	1195	0.49
46	E_1u	1244	1195	0.49
47	E_1u	1158	1113	10.60
47	E_1u	1158	1113	10.60
48	E_1u	835	802	0.00
48	E_1u	835	802	0.00
49	E_1u	785	755	6.77
49	E_1u	785	755	6.77
50	E_1u	385	370	3.65
50	E_1u	385	370	3.65
51	E_2g	3197	3072	0.00
51	E_2g	3197	3072	0.00
52	E_2g	3180	3056	0.00
52	E_2g	3180	3056	0.00
53	E_2g	1684	1618	0.00
53	E_2g	1684	1618	0.00
54	E_2g	1501	1442	0.00
54	E_2g	1501	1442	0.00
55	E_2g	1489	1431	0.00
55	E_2g	1489	1431	0.00
56	E_2g	1441	1385	0.00
56	E_2g	1441	1385	0.00
57	E_2g	1263	1214	0.00
57	E_2g	1263	1214	0.00
58	E_2g	1179	1133	0.00
58	E_2g	1179	1133	0.00
59	E_2g	1019	980	0.00
59	E_2g	1019	980	0.00
60	E_2g	694	667	0.00
60	E_2g	694	667	0.00
61	E_2g	494	474	0.00
61	E_2g	494	474	0.00
62	E_2g	371	357	0.00
62	E_2g	371	357	0.00
63	E_2u	989	950	0.00
63	E_2u	989	950	0.00
64	E_2u	841	808	0.00
64	E_2u	841	808	0.00
65	E_2u	793	762	0.00
65	E_2u	793	762	0.00
66	E_2u	562	540	0.00
66	E_2u	562	540	0.00
67	E_2u	305	293	0.00
67	E_2u	305	293	0.00
68	E_2u	89	86	0.00
68	E_2u	89	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61825.7 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 59414.5 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 PBE1PBE/cc-pVTZ

A	B	C
0.01127	0.01127	0.00563

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.418
C2	1.228	0.709
C3	1.228	-0.709
C4	0.000	-1.418
C5	-1.228	-0.709
C6	-1.228	0.709
C7	0.000	2.829
C8	2.450	1.415
C9	2.450	-1.415
C10	0.000	-2.829
C11	-2.450	-1.415
C12	-2.450	1.415
C13	1.240	3.512
C14	2.421	2.830
C15	3.661	0.682
C16	3.661	-0.682
C17	2.421	-2.830
C18	1.240	-3.512
C19	-1.240	-3.512
C20	-2.421	-2.830
C21	-3.661	-0.682
C22	-3.661	0.682
C23	-2.421	2.830
C24	-1.240	3.512
H25	1.236	4.596
H26	3.362	3.369
H27	4.599	1.227
H28	4.599	-1.227
H29	3.362	-3.369
H30	1.236	-4.596
H31	-1.236	-4.596
H32	-3.362	-3.369
H33	-4.599	-1.227
H34	-4.599	1.227
H35	-3.362	3.369
H36	-1.236	4.596

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		1.4183	2.4566	2.8367	2.4566	1.4183	1.4108	2.4501	3.7454	4.2475	3.7454	2.4501	2.4332	2.8026	3.7347	4.2209	4.8898	5.0837	5.0837	4.8898	4.2209	3.7347	2.8026	2.4332	3.4098	3.8869	4.6025	5.3053	5.8498	6.1402	6.1402	5.8498	5.3053	4.6025	3.8869	3.4098
C2	1.4183		1.4183	2.4566	2.8367	2.4566	2.4501	1.4108	2.4501	3.7454	4.2475	3.7455	2.8026	2.4332	2.4332	2.8026	3.7347	4.2209	4.8898	5.0837	5.0837	4.8898	4.2209	3.7347	3.8869	3.4098	3.4098	3.8869	4.6025	5.3053	5.8498	6.1402	6.1402	5.8498	5.3053	4.6025
C3	2.4566	1.4183		1.4183	2.4566	2.8367	3.7454	2.4501	1.4108	2.4501	3.7455	4.2475	4.2209	3.7347	2.8026	2.4332	2.4332	2.8026	3.7347	4.2209	4.8898	5.0837	5.0837	4.8898	5.3053	4.6025	3.8869	3.4098	3.4098	3.8869	4.6025	5.3053	5.8498	6.1402	6.1402	5.8498
C4	2.8367	2.4566	1.4183		1.4183	2.4566	4.2475	3.7454	2.4501	1.4108	2.4501	3.7454	5.0837	4.8898	4.2209	3.7347	2.8026	2.4332	2.4332	2.8026	3.7347	4.2209	4.8898	5.0837	6.1402	5.8498	5.3053	4.6025	3.8869	3.4098	3.4098	3.8869	4.6025	5.3053	5.8498	6.1402
C5	2.4566	2.8367	2.4566	1.4183		1.4183	3.7454	4.2475	3.7455	2.4501	1.4108	2.4501	4.8898	5.0837	5.0837	4.8898	4.2209	3.7347	2.8026	2.4332	2.4332	2.8026	3.7347	4.2209	5.8498	6.1402	6.1402	5.8498	5.3053	4.6025	3.8869	3.4098	3.4098	3.8869	4.6025	5.3053
C6	1.4183	2.4566	2.8367	2.4566	1.4183		2.4501	3.7455	4.2475	3.7454	2.4501	1.4108	3.7347	4.2209	4.8898	5.0837	5.0837	4.8898	4.2209	3.7347	2.8026	2.4332	2.4332	2.8026	4.6025	5.3053	5.8498	6.1402	6.1402	5.8498	5.3053	4.6025	3.8869	3.4098	3.4098	3.8869
C7	1.4108	2.4501	3.7454	4.2475	3.7454	2.4501		2.8291	4.9002	5.6583	4.9002	2.8291	1.4157	2.4211	4.2447	5.0727	6.1553	6.4610	6.4610	6.1553	5.0727	4.2447	2.4211	1.4157	2.1566	3.4052	4.8695	6.1320	7.0511	7.5275	7.5275	7.0511	6.1320	4.8695	3.4052	2.1566
C8	2.4501	1.4108	2.4501	3.7454	4.2475	3.7455	2.8291		2.8291	4.9002	5.6583	4.9002	2.4211	1.4157	1.4157	2.4211	4.2447	5.0727	6.1553	6.4610	6.4610	6.1553	5.0727	4.2447	3.4052	2.1566	2.1566	3.4052	4.8695	6.1320	7.0511	7.5275	7.5275	7.0511	6.1320	4.8695
C9	3.7454	2.4501	1.4108	2.4501	3.7455	4.2475	4.9002	2.8291		2.8291	4.9002	5.6583	5.0727	4.2447	2.4211	1.4157	1.4157	2.4211	4.2447	5.0727	6.1553	6.4610	6.4610	6.1553	6.1320	4.8695	3.4052	2.1566	2.1566	3.4052	4.8695	6.1320	7.0511	7.5275	7.5275	7.0511
C10	4.2475	3.7454	2.4501	1.4108	2.4501	3.7454	5.6583	4.9002	2.8291		2.8291	4.9002	6.4610	6.1553	5.0727	4.2447	2.4211	1.4157	1.4157	2.4211	4.2447	5.0727	6.1553	6.4610	7.5275	7.0511	6.1320	4.8695	3.4052	2.1566	2.1566	3.4052	4.8695	6.1320	7.0511	7.5275
C11	3.7454	4.2475	3.7455	2.4501	1.4108	2.4501	4.9002	5.6583	4.9002	2.8291		2.8291	6.1553	6.4610	6.4610	6.1553	5.0727	4.2447	2.4211	1.4157	1.4157	2.4211	4.2447	5.0727	7.0511	7.5275	7.5275	7.0511	6.1320	4.8695	3.4052	2.1566	2.1566	3.4052	4.8695	6.1320
C12	2.4501	3.7455	4.2475	3.7454	2.4501	1.4108	2.8291	4.9002	5.6583	4.9002	2.8291		4.2447	5.0727	6.1553	6.4610	6.4610	6.1553	5.0727	4.2447	2.4211	1.4157	1.4157	2.4211	4.8695	6.1320	7.0511	7.5275	7.5275	7.0511	6.1320	4.8695	3.4052	2.1566	2.1566	3.4052
C13	2.4332	2.8026	4.2209	5.0837	4.8898	3.7347	1.4157	2.4211	5.0727	6.4610	6.1553	4.2447		1.3635	3.7243	4.8422	6.4507	7.0235	7.4486	7.3228	6.4507	5.6600	3.7243	2.4806	1.0844	2.1267	4.0616	5.8083	7.2003	8.1078	8.4777	8.2779	7.5200	6.2698	4.6046	2.7036
C14	2.8026	2.4332	3.7347	4.8898	5.0837	4.2209	2.4211	1.4157	4.2447	6.1553	6.4610	5.0727	1.3635		2.4806	3.7243	5.6600	6.4507	7.3228	7.4486	7.0235	6.4507	4.8422	3.7243	2.1267	1.0844	2.7036	4.6046	6.2698	7.5200	8.2779	8.4777	8.1078	7.2003	5.8083	4.0616
C15	3.7347	2.4332	2.8026	4.2209	5.0837	4.8898	4.2447	1.4157	2.4211	5.0727	6.4610	6.1553	3.7243	2.4806		1.3635	3.7243	4.8422	6.4507	7.0235	7.4486	7.3228	6.4507	5.6600	4.6046	2.7036	1.0844	2.1267	4.0616	5.8083	7.2003	8.1078	8.4777	8.2779	7.5200	6.2698
C16	4.2209	2.8026	2.4332	3.7347	4.8898	5.0837	5.0727	2.4211	1.4157	4.2447	6.1553	6.4610	4.8422	3.7243	1.3635		2.4806	3.7243	5.6600	6.4507	7.3228	7.4486	7.0235	6.4507	5.8083	4.0616	2.1267	1.0844	2.7036	4.6046	6.2698	7.5200	8.2779	8.4777	8.1078	7.2003
C17	4.8898	3.7347	2.4332	2.8026	4.2209	5.0837	6.1553	4.2447	1.4157	2.4211	5.0727	6.4610	6.4507	5.6600	3.7243	2.4806		1.3635	3.7243	4.8422	6.4507	7.0235	7.4486	7.3228	7.5200	6.2698	4.6046	2.7036	1.0844	2.1267	4.0616	5.8083	7.2003	8.1078	8.4777	8.2779
C18	5.0837	4.2209	2.8026	2.4332	3.7347	4.8898	6.4610	5.0727	2.4211	1.4157	4.2447	6.1553	7.0235	6.4507	4.8422	3.7243	1.3635		2.4806	3.7243	5.6600	6.4507	7.3228	7.4486	8.1078	7.2003	5.8083	4.0616	2.1267	1.0844	2.7036	4.6046	6.2698	7.5200	8.2779	8.4777
C19	5.0837	4.8898	3.7347	2.4332	2.8026	4.2209	6.4610	6.1553	4.2447	1.4157	2.4211	5.0727	7.4486	7.3228	6.4507	5.6600	3.7243	2.4806		1.3635	3.7243	4.8422	6.4507	7.0235	8.4777	8.2779	7.5200	6.2698	4.6046	2.7036	1.0844	2.1267	4.0616	5.8083	7.2003	8.1078
C20	4.8898	5.0837	4.2209	2.8026	2.4332	3.7347	6.1553	6.4610	5.0727	2.4211	1.4157	4.2447	7.3228	7.4486	7.0235	6.4507	4.8422	3.7243	1.3635		2.4806	3.7243	5.6600	6.4507	8.2779	8.4777	8.1078	7.2003	5.8083	4.0616	2.1267	1.0844	2.7036	4.6046	6.2698	7.5200
C21	4.2209	5.0837	4.8898	3.7347	2.4332	2.8026	5.0727	6.4610	6.1553	4.2447	1.4157	2.4211	6.4507	7.0235	7.4486	7.3228	6.4507	5.6600	3.7243	2.4806		1.3635	3.7243	4.8422	7.2003	8.1078	8.4777	8.2779	7.5200	6.2698	4.6046	2.7036	1.0844	2.1267	4.0616	5.8083
C22	3.7347	4.8898	5.0837	4.2209	2.8026	2.4332	4.2447	6.1553	6.4610	5.0727	2.4211	1.4157	5.6600	6.4507	7.3228	7.4486	7.0235	6.4507	4.8422	3.7243	1.3635		2.4806	3.7243	6.2698	7.5200	8.2779	8.4777	8.1078	7.2003	5.8083	4.0616	2.1267	1.0844	2.7036	4.6046
C23	2.8026	4.2209	5.0837	4.8898	3.7347	2.4332	2.4211	5.0727	6.4610	6.1553	4.2447	1.4157	3.7243	4.8422	6.4507	7.0235	7.4486	7.3228	6.4507	5.6600	3.7243	2.4806		1.3635	4.0616	5.8083	7.2003	8.1078	8.4777	8.2779	7.5200	6.2698	4.6046	2.7036	1.0844	2.1267
C24	2.4332	3.7347	4.8898	5.0837	4.2209	2.8026	1.4157	4.2447	6.1553	6.4610	5.0727	2.4211	2.4806	3.7243	5.6600	6.4507	7.3228	7.4486	7.0235	6.4507	4.8422	3.7243	1.3635		2.7036	4.6046	6.2698	7.5200	8.2779	8.4777	8.1078	7.2003	5.8083	4.0616	2.1267	1.0844
H25	3.4098	3.8869	5.3053	6.1402	5.8498	4.6025	2.1566	3.4052	6.1320	7.5275	7.0511	4.8695	1.0844	2.1267	4.6046	5.8083	7.5200	8.1078	8.4777	8.2779	7.2003	6.2698	4.0616	2.7036		2.4546	4.7595	6.7243	8.2437	9.1922	9.5190	9.1970	8.2437	6.7376	4.7595	2.4728
H26	3.8869	3.4098	4.6025	5.8498	6.1402	5.3053	3.4052	2.1566	4.8695	7.0511	7.5275	6.1320	2.1267	1.0844	2.7036	4.0616	6.2698	7.2003	8.2779	8.4777	8.1078	7.5200	5.8083	4.6046	2.4546		2.4728	4.7595	6.7376	8.2437	9.1970	9.5190	9.1922	8.2437	6.7243	4.7595
H27	4.6025	3.4098	3.8869	5.3053	6.1402	5.8498	4.8695	2.1566	3.4052	6.1320	7.5275	7.0511	4.0616	2.7036	1.0844	2.1267	4.6046	5.8083	7.5200	8.1078	8.4777	8.2779	7.2003	6.2698	4.7595	2.4728		2.4546	4.7595	6.7243	8.2437	9.1922	9.5190	9.1970	8.2437	6.7376
H28	5.3053	3.8869	3.4098	4.6025	5.8498	6.1402	6.1320	3.4052	2.1566	4.8695	7.0511	7.5275	5.8083	4.6046	2.1267	1.0844	2.7036	4.0616	6.2698	7.2003	8.2779	8.4777	8.1078	7.5200	6.7243	4.7595	2.4546		2.4728	4.7595	6.7376	8.2437	9.1970	9.5190	9.1922	8.2437
H29	5.8498	4.6025	3.4098	3.8869	5.3053	6.1402	7.0511	4.8695	2.1566	3.4052	6.1320	7.5275	7.2003	6.2698	4.0616	2.7036	1.0844	2.1267	4.6046	5.8083	7.5200	8.1078	8.4777	8.2779	8.2437	6.7376	4.7595	2.4728		2.4546	4.7595	6.7243	8.2437	9.1922	9.5190	9.1970
H30	6.1402	5.3053	3.8869	3.4098	4.6025	5.8498	7.5275	6.1320	3.4052	2.1566	4.8695	7.0511	8.1078	7.5200	5.8083	4.6046	2.1267	1.0844	2.7036	4.0616	6.2698	7.2003	8.2779	8.4777	9.1922	8.2437	6.7243	4.7595	2.4546		2.4728	4.7595	6.7376	8.2437	9.1970	9.5190
H31	6.1402	5.8498	4.6025	3.4098	3.8869	5.3053	7.5275	7.0511	4.8695	2.1566	3.4052	6.1320	8.4777	8.2779	7.2003	6.2698	4.0616	2.7036	1.0844	2.1267	4.6046	5.8083	7.5200	8.1078	9.5190	9.1970	8.2437	6.7376	4.7595	2.4728		2.4546	4.7595	6.7243	8.2437	9.1922
H32	5.8498	6.1402	5.3053	3.8869	3.4098	4.6025	7.0511	7.5275	6.1320	3.4052	2.1566	4.8695	8.2779	8.4777	8.1078	7.5200	5.8083	4.6046	2.1267	1.0844	2.7036	4.0616	6.2698	7.2003	9.1970	9.5190	9.1922	8.2437	6.7243	4.7595	2.4546		2.4728	4.7595	6.7376	8.2437
H33	5.3053	6.1402	5.8498	4.6025	3.4098	3.8869	6.1320	7.5275	7.0511	4.8695	2.1566	3.4052	7.5200	8.1078	8.4777	8.2779	7.2003	6.2698	4.0616	2.7036	1.0844	2.1267	4.6046	5.8083	8.2437	9.1922	9.5190	9.1970	8.2437	6.7376	4.7595	2.4728		2.4546	4.7595	6.7243
H34	4.6025	5.8498	6.1402	5.3053	3.8869	3.4098	4.8695	7.0511	7.5275	6.1320	3.4052	2.1566	6.2698	7.2003	8.2779	8.4777	8.1078	7.5200	5.8083	4.6046	2.1267	1.0844	2.7036	4.0616	6.7376	8.2437	9.1970	9.5190	9.1922	8.2437	6.7243	4.7595	2.4546		2.4728	4.7595
H35	3.8869	5.3053	6.1402	5.8498	4.6025	3.4098	3.4052	6.1320	7.5275	7.0511	4.8695	2.1566	4.6046	5.8083	7.5200	8.1078	8.4777	8.2779	7.2003	6.2698	4.0616	2.7036	1.0844	2.1267	4.7595	6.7243	8.2437	9.1922	9.5190	9.1970	8.2437	6.7376	4.7595	2.4728		2.4546
H36	3.4098	4.6025	5.8498	6.1402	5.3053	3.8869	2.1566	4.8695	7.0511	7.5275	6.1320	3.4052	2.7036	4.0616	6.2698	7.2003	8.2779	8.4777	8.1078	7.5200	5.8083	4.6046	2.1267	1.0844	2.4728	4.7595	6.7376	8.2437	9.1970	9.5190	9.1922	8.2437	6.7243	4.7595	2.4546

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	118.826	C1	C7	C24	118.826
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.826	C2	C8	C15	118.826
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.826
C3	C9	C17	118.826	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.826	C4	C10	C19	118.826
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.826	C5	C11	C21	118.826
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.826	C6	C12	C23	118.826
C7	C13	C14	121.174	C7	C13	H25	118.620
C7	C24	C23	121.174	C7	C24	H36	118.620
C8	C14	C13	121.174	C8	C14	H26	118.620
C8	C15	C16	121.174	C8	C15	H27	118.620
C9	C16	C15	121.174	C9	C16	H28	118.620
C9	C17	C18	121.174	C9	C17	H29	118.620
C10	C18	C17	121.174	C10	C18	H30	118.620
C10	C19	C20	121.174	C10	C19	H31	118.620
C11	C20	C19	121.174	C11	C20	H32	118.620
C11	C21	C22	121.174	C11	C21	H33	118.620
C12	C22	C21	121.174	C12	C22	H34	118.620
C12	C23	C24	121.174	C12	C23	H35	118.620
C13	C7	C24	122.348	C13	C14	H26	120.206
C14	C8	C15	122.348	C14	C13	H25	120.206
C15	C16	H28	120.206	C16	C9	C17	122.348
C16	C15	H27	120.206	C17	C18	H30	120.206
C18	C10	C19	122.348	C18	C17	H29	120.206
C19	C20	H32	120.206	C20	C11	C21	122.348
C20	C19	H31	120.206	C21	C22	H34	120.206
C22	C12	C23	122.348	C22	C21	H33	120.206
C23	C24	H36	120.206	C24	C23	H35	120.206

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.045
2	C	0.045
3	C	0.045
4	C	0.045
5	C	0.045
6	C	0.045
7	C	0.073
8	C	0.073
9	C	0.073
10	C	0.073
11	C	0.073
12	C	0.073
13	C	-0.166
14	C	-0.166
15	C	-0.166
16	C	-0.166
17	C	-0.166
18	C	-0.166
19	C	-0.166
20	C	-0.166
21	C	-0.166
22	C	-0.166
23	C	-0.166
24	C	-0.166
25	H	0.107
26	H	0.107
27	H	0.107
28	H	0.107
29	H	0.107
30	H	0.107
31	H	0.107
32	H	0.107
33	H	0.107
34	H	0.107
35	H	0.107
36	H	0.107

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-116.678	0.000	0.000
y	0.000	-116.678	0.000
z	0.000	0.000	-143.642

Traceless
	x	y	z
x	13.482	0.000	0.000
y	0.000	13.482	0.000
z	0.000	0.000	-26.964

Polar
3z²-r²	-53.927
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	56.009	0.000	0.000
y	0.000	56.009	0.000
z	0.000	0.000	15.569

<r²> (average value of r²) Å²

<r²>	1709.567
(<r²>)^1/2	41.347

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: PBE1PBE/cc-pVTZ

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: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)