CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-920.834862
Energy at 298.15K	-920.847034
HF Energy	-920.834862
Nuclear repulsion energy	1835.503006

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3225	3074	0.00
2	A_1g	1678	1600	0.00
3	A_1g	1425	1358	0.00
4	A_1g	1263	1204	0.00
5	A_1g	1064	1014	0.00
6	A_1g	494	471	0.00
7	A_1u	959	914	0.00
8	A_1u	533	508	0.00
9	A_2g	3204	3054	0.00
10	A_2g	1608	1533	0.00
11	A_2g	1265	1205	0.00
12	A_2g	937	893	0.00
13	A_2g	639	609	0.00
14	A_2u	883	841	169.02
15	A_2u	565	538	27.74
16	A_2u	129	123	5.34
17	B_1g	781	744	0.00
18	B_1g	168	160	0.00
19	B_1u	3206	3056	0.00
20	B_1u	1623	1547	0.00
21	B_1u	1460	1391	0.00
22	B_1u	1187	1131	0.00
23	B_1u	685	653	0.00
24	B_1u	565	539	0.00
25	B_2g	986	940	0.00
26	B_2g	782	745	0.00
27	B_2g	636	606	0.00
28	B_2g	229	218	0.00
29	B_2u	3222	3071	0.00
30	B_2u	1566	1492	0.00
31	B_2u	1413	1346	0.00
32	B_2u	1246	1188	0.00
33	B_2u	1176	1121	0.00
34	B_2u	480	458	0.00
35	E_1g	967	922	0.00
35	E_1g	967	922	0.00
36	E_1g	861	821	0.00
36	E_1g	861	821	0.00
37	E_1g	673	642	0.00
37	E_1g	673	642	0.00
38	E_1g	458	437	0.00
38	E_1g	458	437	0.00
39	E_1g	302	288	0.00
39	E_1g	302	288	0.00
40	E_1u	3224	3073	91.81
40	E_1u	3224	3073	91.82
41	E_1u	3205	3054	6.23
41	E_1u	3205	3054	6.23
42	E_1u	1696	1616	12.63
42	E_1u	1696	1616	12.62
43	E_1u	1565	1492	2.19
43	E_1u	1565	1492	2.19
44	E_1u	1474	1405	0.61
44	E_1u	1474	1405	0.61
45	E_1u	1356	1292	25.81
45	E_1u	1356	1292	25.81
46	E_1u	1254	1196	0.45
46	E_1u	1254	1196	0.45
47	E_1u	1169	1115	10.32
47	E_1u	1169	1115	10.32
48	E_1u	836	797	0.03
48	E_1u	836	797	0.03
49	E_1u	785	748	6.74
49	E_1u	785	748	6.74
50	E_1u	386	367	3.13
50	E_1u	386	367	3.13
51	E_2g	3223	3071	0.00
51	E_2g	3223	3071	0.00
52	E_2g	3206	3055	0.00
52	E_2g	3206	3055	0.00
53	E_2g	1699	1619	0.00
53	E_2g	1699	1619	0.00
54	E_2g	1512	1441	0.00
54	E_2g	1512	1441	0.00
55	E_2g	1503	1432	0.00
55	E_2g	1503	1432	0.00
56	E_2g	1454	1385	0.00
56	E_2g	1454	1385	0.00
57	E_2g	1275	1215	0.00
57	E_2g	1275	1215	0.00
58	E_2g	1193	1137	0.00
58	E_2g	1193	1137	0.00
59	E_2g	1022	974	0.00
59	E_2g	1022	974	0.00
60	E_2g	694	662	0.00
60	E_2g	694	662	0.00
61	E_2g	495	472	0.00
61	E_2g	495	472	0.00
62	E_2g	371	354	0.00
62	E_2g	371	354	0.00
63	E_2u	979	933	0.00
63	E_2u	979	933	0.00
64	E_2u	821	783	0.00
64	E_2u	821	783	0.00
65	E_2u	773	737	0.00
65	E_2u	773	737	0.00
66	E_2u	556	530	0.00
66	E_2u	556	530	0.00
67	E_2u	305	291	0.00
67	E_2u	305	291	0.00
68	E_2u	90	86	0.00
68	E_2u	90	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 62019.1 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 59110.4 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/6-31G**

A	B	C
0.01119	0.01119	0.00559

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.423
C2	1.232	0.712
C3	1.232	-0.712
C4	0.000	-1.423
C5	-1.232	-0.712
C6	-1.232	0.712
C7	0.000	2.839
C8	2.459	1.420
C9	2.459	-1.420
C10	0.000	-2.839
C11	-2.459	-1.420
C12	-2.459	1.420
C13	1.244	3.524
C14	2.430	2.840
C15	3.674	0.684
C16	3.674	-0.684
C17	2.430	-2.840
C18	1.244	-3.524
C19	-1.244	-3.524
C20	-2.430	-2.840
C21	-3.674	-0.684
C22	-3.674	0.684
C23	-2.430	2.840
C24	-1.244	3.524
H25	1.240	4.611
H26	3.373	3.380
H27	4.614	1.232
H28	4.614	-1.232
H29	3.373	-3.380
H30	1.240	-4.611
H31	-1.240	-4.611
H32	-3.373	-3.380
H33	-4.614	-1.232
H34	-4.614	1.232
H35	-3.373	3.380
H36	-1.240	4.611

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		1.4231	2.4649	2.8462	2.4649	1.4231	1.4162	2.4589	3.7587	4.2624	3.7587	2.4589	2.4416	2.8124	3.7475	4.2355	4.9065	5.1011	5.1011	4.9065	4.2355	3.7475	2.8124	2.4416	3.4211	3.8998	4.6177	5.3230	5.8693	6.1607	6.1607	5.8693	5.3230	4.6177	3.8998	3.4211
C2	1.4231		1.4231	2.4649	2.8462	2.4649	2.4589	1.4162	2.4589	3.7587	4.2624	3.7587	2.8124	2.4416	2.4416	2.8124	3.7475	4.2355	4.9065	5.1011	5.1011	4.9065	4.2355	3.7475	3.8998	3.4211	3.4211	3.8998	4.6177	5.3230	5.8693	6.1607	6.1607	5.8693	5.3230	4.6177
C3	2.4649	1.4231		1.4231	2.4649	2.8462	3.7587	2.4589	1.4162	2.4589	3.7587	4.2624	4.2355	3.7475	2.8124	2.4416	2.4416	2.8124	3.7475	4.2355	4.9065	5.1011	5.1011	4.9065	5.3230	4.6177	3.8998	3.4211	3.4211	3.8998	4.6177	5.3230	5.8693	6.1607	6.1607	5.8693
C4	2.8462	2.4649	1.4231		1.4231	2.4649	4.2624	3.7587	2.4589	1.4162	2.4589	3.7587	5.1011	4.9065	4.2355	3.7475	2.8124	2.4416	2.4416	2.8124	3.7475	4.2355	4.9065	5.1011	6.1607	5.8693	5.3230	4.6177	3.8998	3.4211	3.4211	3.8998	4.6177	5.3230	5.8693	6.1607
C5	2.4649	2.8462	2.4649	1.4231		1.4231	3.7587	4.2624	3.7587	2.4589	1.4162	2.4589	4.9065	5.1011	5.1011	4.9065	4.2355	3.7475	2.8124	2.4416	2.4416	2.8124	3.7475	4.2355	5.8693	6.1607	6.1607	5.8693	5.3230	4.6177	3.8998	3.4211	3.4211	3.8998	4.6177	5.3230
C6	1.4231	2.4649	2.8462	2.4649	1.4231		2.4589	3.7587	4.2624	3.7587	2.4589	1.4162	3.7475	4.2355	4.9065	5.1011	5.1011	4.9065	4.2355	3.7475	2.8124	2.4416	2.4416	2.8124	4.6177	5.3230	5.8693	6.1607	6.1607	5.8693	5.3230	4.6177	3.8998	3.4211	3.4211	3.8998
C7	1.4162	2.4589	3.7587	4.2624	3.7587	2.4589		2.8393	4.9178	5.6786	4.9178	2.8393	1.4202	2.4297	4.2593	5.0906	6.1768	6.4837	6.4837	6.1768	5.0906	4.2593	2.4297	1.4202	2.1631	3.4164	4.8859	6.1529	7.0752	7.5532	7.5532	7.0752	6.1529	4.8859	3.4164	2.1631
C8	2.4589	1.4162	2.4589	3.7587	4.2624	3.7587	2.8393		2.8393	4.9178	5.6786	4.9178	2.4297	1.4202	1.4202	2.4297	4.2593	5.0906	6.1768	6.4837	6.4837	6.1768	5.0906	4.2593	3.4164	2.1631	2.1631	3.4164	4.8859	6.1529	7.0752	7.5532	7.5532	7.0752	6.1529	4.8859
C9	3.7587	2.4589	1.4162	2.4589	3.7587	4.2624	4.9178	2.8393		2.8393	4.9178	5.6786	5.0906	4.2593	2.4297	1.4202	1.4202	2.4297	4.2593	5.0906	6.1768	6.4837	6.4837	6.1768	6.1529	4.8859	3.4164	2.1631	2.1631	3.4164	4.8859	6.1529	7.0752	7.5532	7.5532	7.0752
C10	4.2624	3.7587	2.4589	1.4162	2.4589	3.7587	5.6786	4.9178	2.8393		2.8393	4.9178	6.4837	6.1768	5.0906	4.2593	2.4297	1.4202	1.4202	2.4297	4.2593	5.0906	6.1768	6.4837	7.5532	7.0752	6.1529	4.8859	3.4164	2.1631	2.1631	3.4164	4.8859	6.1529	7.0752	7.5532
C11	3.7587	4.2624	3.7587	2.4589	1.4162	2.4589	4.9178	5.6786	4.9178	2.8393		2.8393	6.1768	6.4837	6.4837	6.1768	5.0906	4.2593	2.4297	1.4202	1.4202	2.4297	4.2593	5.0906	7.0752	7.5532	7.5532	7.0752	6.1529	4.8859	3.4164	2.1631	2.1631	3.4164	4.8859	6.1529
C12	2.4589	3.7587	4.2624	3.7587	2.4589	1.4162	2.8393	4.9178	5.6786	4.9178	2.8393		4.2593	5.0906	6.1768	6.4837	6.4837	6.1768	5.0906	4.2593	2.4297	1.4202	1.4202	2.4297	4.8859	6.1529	7.0752	7.5532	7.5532	7.0752	6.1529	4.8859	3.4164	2.1631	2.1631	3.4164
C13	2.4416	2.8124	4.2355	5.1011	4.9065	3.7475	1.4202	2.4297	5.0906	6.4837	6.1768	4.2593		1.3688	3.7371	4.8594	6.4729	7.0478	7.4743	7.3478	6.4729	5.6790	3.7371	2.4885	1.0875	2.1340	4.0754	5.8282	7.2247	8.1353	8.5063	8.3057	7.5452	6.2906	4.6199	2.7122
C14	2.8124	2.4416	3.7475	4.9065	5.1011	4.2355	2.4297	1.4202	4.2593	6.1768	6.4837	5.0906	1.3688		2.4885	3.7371	5.6790	6.4729	7.3478	7.4743	7.0478	6.4729	4.8594	3.7371	2.1340	1.0875	2.7122	4.6199	6.2906	7.5452	8.3057	8.5063	8.1353	7.2247	5.8282	4.0754
C15	3.7475	2.4416	2.8124	4.2355	5.1011	4.9065	4.2593	1.4202	2.4297	5.0906	6.4837	6.1768	3.7371	2.4885		1.3688	3.7371	4.8594	6.4729	7.0478	7.4743	7.3478	6.4729	5.6790	4.6199	2.7122	1.0875	2.1340	4.0754	5.8282	7.2247	8.1353	8.5063	8.3057	7.5452	6.2906
C16	4.2355	2.8124	2.4416	3.7475	4.9065	5.1011	5.0906	2.4297	1.4202	4.2593	6.1768	6.4837	4.8594	3.7371	1.3688		2.4885	3.7371	5.6790	6.4729	7.3478	7.4743	7.0478	6.4729	5.8282	4.0754	2.1340	1.0875	2.7122	4.6199	6.2906	7.5452	8.3057	8.5063	8.1353	7.2247
C17	4.9065	3.7475	2.4416	2.8124	4.2355	5.1011	6.1768	4.2593	1.4202	2.4297	5.0906	6.4837	6.4729	5.6790	3.7371	2.4885		1.3688	3.7371	4.8594	6.4729	7.0478	7.4743	7.3478	7.5452	6.2906	4.6199	2.7122	1.0875	2.1340	4.0754	5.8282	7.2247	8.1353	8.5063	8.3057
C18	5.1011	4.2355	2.8124	2.4416	3.7475	4.9065	6.4837	5.0906	2.4297	1.4202	4.2593	6.1768	7.0478	6.4729	4.8594	3.7371	1.3688		2.4885	3.7371	5.6790	6.4729	7.3478	7.4743	8.1353	7.2247	5.8282	4.0754	2.1340	1.0875	2.7122	4.6199	6.2906	7.5452	8.3057	8.5063
C19	5.1011	4.9065	3.7475	2.4416	2.8124	4.2355	6.4837	6.1768	4.2593	1.4202	2.4297	5.0906	7.4743	7.3478	6.4729	5.6790	3.7371	2.4885		1.3688	3.7371	4.8594	6.4729	7.0478	8.5063	8.3057	7.5452	6.2906	4.6199	2.7122	1.0875	2.1340	4.0754	5.8282	7.2247	8.1353
C20	4.9065	5.1011	4.2355	2.8124	2.4416	3.7475	6.1768	6.4837	5.0906	2.4297	1.4202	4.2593	7.3478	7.4743	7.0478	6.4729	4.8594	3.7371	1.3688		2.4885	3.7371	5.6790	6.4729	8.3057	8.5063	8.1353	7.2247	5.8282	4.0754	2.1340	1.0875	2.7122	4.6199	6.2906	7.5452
C21	4.2355	5.1011	4.9065	3.7475	2.4416	2.8124	5.0906	6.4837	6.1768	4.2593	1.4202	2.4297	6.4729	7.0478	7.4743	7.3478	6.4729	5.6790	3.7371	2.4885		1.3688	3.7371	4.8594	7.2247	8.1353	8.5063	8.3057	7.5452	6.2906	4.6199	2.7122	1.0875	2.1340	4.0754	5.8282
C22	3.7475	4.9065	5.1011	4.2355	2.8124	2.4416	4.2593	6.1768	6.4837	5.0906	2.4297	1.4202	5.6790	6.4729	7.3478	7.4743	7.0478	6.4729	4.8594	3.7371	1.3688		2.4885	3.7371	6.2906	7.5452	8.3057	8.5063	8.1353	7.2247	5.8282	4.0754	2.1340	1.0875	2.7122	4.6199
C23	2.8124	4.2355	5.1011	4.9065	3.7475	2.4416	2.4297	5.0906	6.4837	6.1768	4.2593	1.4202	3.7371	4.8594	6.4729	7.0478	7.4743	7.3478	6.4729	5.6790	3.7371	2.4885		1.3688	4.0754	5.8282	7.2247	8.1353	8.5063	8.3057	7.5452	6.2906	4.6199	2.7122	1.0875	2.1340
C24	2.4416	3.7475	4.9065	5.1011	4.2355	2.8124	1.4202	4.2593	6.1768	6.4837	5.0906	2.4297	2.4885	3.7371	5.6790	6.4729	7.3478	7.4743	7.0478	6.4729	4.8594	3.7371	1.3688		2.7122	4.6199	6.2906	7.5452	8.3057	8.5063	8.1353	7.2247	5.8282	4.0754	2.1340	1.0875
H25	3.4211	3.8998	5.3230	6.1607	5.8693	4.6177	2.1631	3.4164	6.1529	7.5532	7.0752	4.8859	1.0875	2.1340	4.6199	5.8282	7.5452	8.1353	8.5063	8.3057	7.2247	6.2906	4.0754	2.7122		2.4630	4.7753	6.7468	8.2711	9.2228	9.5506	9.2275	8.2711	6.7598	4.7753	2.4807
H26	3.8998	3.4211	4.6177	5.8693	6.1607	5.3230	3.4164	2.1631	4.8859	7.0752	7.5532	6.1529	2.1340	1.0875	2.7122	4.0754	6.2906	7.2247	8.3057	8.5063	8.1353	7.5452	5.8282	4.6199	2.4630		2.4807	4.7753	6.7598	8.2711	9.2275	9.5506	9.2228	8.2711	6.7468	4.7753
H27	4.6177	3.4211	3.8998	5.3230	6.1607	5.8693	4.8859	2.1631	3.4164	6.1529	7.5532	7.0752	4.0754	2.7122	1.0875	2.1340	4.6199	5.8282	7.5452	8.1353	8.5063	8.3057	7.2247	6.2906	4.7753	2.4807		2.4630	4.7753	6.7468	8.2711	9.2228	9.5506	9.2275	8.2711	6.7598
H28	5.3230	3.8998	3.4211	4.6177	5.8693	6.1607	6.1529	3.4164	2.1631	4.8859	7.0752	7.5532	5.8282	4.6199	2.1340	1.0875	2.7122	4.0754	6.2906	7.2247	8.3057	8.5063	8.1353	7.5452	6.7468	4.7753	2.4630		2.4807	4.7753	6.7598	8.2711	9.2275	9.5506	9.2228	8.2711
H29	5.8693	4.6177	3.4211	3.8998	5.3230	6.1607	7.0752	4.8859	2.1631	3.4164	6.1529	7.5532	7.2247	6.2906	4.0754	2.7122	1.0875	2.1340	4.6199	5.8282	7.5452	8.1353	8.5063	8.3057	8.2711	6.7598	4.7753	2.4807		2.4630	4.7753	6.7468	8.2711	9.2228	9.5506	9.2275
H30	6.1607	5.3230	3.8998	3.4211	4.6177	5.8693	7.5532	6.1529	3.4164	2.1631	4.8859	7.0752	8.1353	7.5452	5.8282	4.6199	2.1340	1.0875	2.7122	4.0754	6.2906	7.2247	8.3057	8.5063	9.2228	8.2711	6.7468	4.7753	2.4630		2.4807	4.7753	6.7598	8.2711	9.2275	9.5506
H31	6.1607	5.8693	4.6177	3.4211	3.8998	5.3230	7.5532	7.0752	4.8859	2.1631	3.4164	6.1529	8.5063	8.3057	7.2247	6.2906	4.0754	2.7122	1.0875	2.1340	4.6199	5.8282	7.5452	8.1353	9.5506	9.2275	8.2711	6.7598	4.7753	2.4807		2.4630	4.7753	6.7468	8.2711	9.2228
H32	5.8693	6.1607	5.3230	3.8998	3.4211	4.6177	7.0752	7.5532	6.1529	3.4164	2.1631	4.8859	8.3057	8.5063	8.1353	7.5452	5.8282	4.6199	2.1340	1.0875	2.7122	4.0754	6.2906	7.2247	9.2275	9.5506	9.2228	8.2711	6.7468	4.7753	2.4630		2.4807	4.7753	6.7598	8.2711
H33	5.3230	6.1607	5.8693	4.6177	3.4211	3.8998	6.1529	7.5532	7.0752	4.8859	2.1631	3.4164	7.5452	8.1353	8.5063	8.3057	7.2247	6.2906	4.0754	2.7122	1.0875	2.1340	4.6199	5.8282	8.2711	9.2228	9.5506	9.2275	8.2711	6.7598	4.7753	2.4807		2.4630	4.7753	6.7468
H34	4.6177	5.8693	6.1607	5.3230	3.8998	3.4211	4.8859	7.0752	7.5532	6.1529	3.4164	2.1631	6.2906	7.2247	8.3057	8.5063	8.1353	7.5452	5.8282	4.6199	2.1340	1.0875	2.7122	4.0754	6.7598	8.2711	9.2275	9.5506	9.2228	8.2711	6.7468	4.7753	2.4630		2.4807	4.7753
H35	3.8998	5.3230	6.1607	5.8693	4.6177	3.4211	3.4164	6.1529	7.5532	7.0752	4.8859	2.1631	4.6199	5.8282	7.5452	8.1353	8.5063	8.3057	7.2247	6.2906	4.0754	2.7122	1.0875	2.1340	4.7753	6.7468	8.2711	9.2228	9.5506	9.2275	8.2711	6.7598	4.7753	2.4807		2.4630
H36	3.4211	4.6177	5.8693	6.1607	5.3230	3.8998	2.1631	4.8859	7.0752	7.5532	6.1529	3.4164	2.7122	4.0754	6.2906	7.2247	8.3057	8.5063	8.1353	7.5452	5.8282	4.6199	2.1340	1.0875	2.4807	4.7753	6.7598	8.2711	9.2275	9.5506	9.2228	8.2711	6.7468	4.7753	2.4630

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	118.820	C1	C7	C24	118.820
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.820	C2	C8	C15	118.820
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.820
C3	C9	C17	118.820	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.820	C4	C10	C19	118.820
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.820	C5	C11	C21	118.820
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.820	C6	C12	C23	118.820
C7	C13	C14	121.180	C7	C13	H25	118.616
C7	C24	C23	121.180	C7	C24	H36	118.616
C8	C14	C13	121.180	C8	C14	H26	118.616
C8	C15	C16	121.180	C8	C15	H27	118.616
C9	C16	C15	121.180	C9	C16	H28	118.616
C9	C17	C18	121.180	C9	C17	H29	118.616
C10	C18	C17	121.180	C10	C18	H30	118.616
C10	C19	C20	121.180	C10	C19	H31	118.616
C11	C20	C19	121.180	C11	C20	H32	118.616
C11	C21	C22	121.180	C11	C21	H33	118.616
C12	C22	C21	121.180	C12	C22	H34	118.616
C12	C23	C24	121.180	C12	C23	H35	118.616
C13	C7	C24	122.359	C13	C14	H26	120.204
C14	C8	C15	122.359	C14	C13	H25	120.204
C15	C16	H28	120.204	C16	C9	C17	122.359
C16	C15	H27	120.204	C17	C18	H30	120.204
C18	C10	C19	122.359	C18	C17	H29	120.204
C19	C20	H32	120.204	C20	C11	C21	122.359
C20	C19	H31	120.204	C21	C22	H34	120.204
C22	C12	C23	122.359	C22	C21	H33	120.204
C23	C24	H36	120.204	C24	C23	H35	120.204

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.001
2	C	0.001
3	C	0.001
4	C	0.001
5	C	0.001
6	C	0.001
7	C	0.108
8	C	0.108
9	C	0.108
10	C	0.108
11	C	0.108
12	C	0.108
13	C	-0.226
14	C	-0.226
15	C	-0.226
16	C	-0.226
17	C	-0.226
18	C	-0.226
19	C	-0.226
20	C	-0.226
21	C	-0.226
22	C	-0.226
23	C	-0.226
24	C	-0.226
25	H	0.172
26	H	0.172
27	H	0.172
28	H	0.172
29	H	0.172
30	H	0.172
31	H	0.172
32	H	0.172
33	H	0.172
34	H	0.172
35	H	0.172
36	H	0.172

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-113.898	0.000	0.000
y	0.000	-113.898	0.000
z	0.000	0.000	-142.400

Traceless
	x	y	z
x	14.251	0.000	0.000
y	0.000	14.251	0.000
z	0.000	0.000	-28.502

Polar
3z²-r²	-57.004
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	53.231	0.000	0.000
y	0.000	53.231	0.000
z	0.000	0.000	10.367

<r²> (average value of r²) Å²

<r²>	1719.407
(<r²>)^1/2	41.466

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)