CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-921.278204
Energy at 298.15K	-921.289707
HF Energy	-921.278204
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3137	3076	0.00
2	A_1g	1614	1582	0.00
3	A_1g	1373	1346	0.00
4	A_1g	1235	1211	0.00
5	A_1g	1039	1019	0.00
6	A_1g	486	477	0.00
7	A_1u	911	893	0.00
8	A_1u	512	502	0.00
9	A_2g	3114	3053	0.00
10	A_2g	1555	1524	0.00
11	A_2g	1239	1214	0.00
12	A_2g	921	903	0.00
13	A_2g	633	621	0.00
14	A_2u	847	830	144.15
15	A_2u	548	538	22.76
16	A_2u	120	118	4.46
17	B_1g	750	735	0.00
18	B_1g	158	155	0.00
19	B_1u	3117	3056	0.00
20	B_1u	1554	1523	0.00
21	B_1u	1431	1403	0.00
22	B_1u	1163	1140	0.00
23	B_1u	673	660	0.00
24	B_1u	555	545	0.00
25	B_2g	935	917	0.00
26	B_2g	765	750	0.00
27	B_2g	613	601	0.00
28	B_2g	220	216	0.00
29	B_2u	3132	3071	0.00
30	B_2u	1501	1471	0.00
31	B_2u	1372	1345	0.00
32	B_2u	1225	1201	0.00
33	B_2u	1156	1133	0.00
34	B_2u	474	465	0.00
35	E_1g	918	900	0.00
35	E_1g	918	900	0.00
36	E_1g	826	810	0.00
36	E_1g	826	810	0.00
37	E_1g	651	638	0.00
37	E_1g	651	638	0.00
38	E_1g	441	432	0.00
38	E_1g	441	432	0.00
39	E_1g	288	282	0.00
39	E_1g	288	282	0.00
40	E_1u	3135	3074	162.67
40	E_1u	3135	3074	162.57
41	E_1u	3115	3054	10.26
41	E_1u	3115	3054	10.27
42	E_1u	1628	1596	10.76
42	E_1u	1628	1596	10.76
43	E_1u	1515	1486	1.34
43	E_1u	1515	1486	1.34
44	E_1u	1416	1388	1.31
44	E_1u	1416	1388	1.31
45	E_1u	1324	1298	23.06
45	E_1u	1324	1298	23.06
46	E_1u	1225	1201	0.84
46	E_1u	1225	1201	0.84
47	E_1u	1145	1122	7.44
47	E_1u	1145	1122	7.44
48	E_1u	815	800	0.05
48	E_1u	815	800	0.05
49	E_1u	772	757	4.92
49	E_1u	772	757	4.92
50	E_1u	380	372	3.27
50	E_1u	380	372	3.27
51	E_2g	3133	3072	0.00
51	E_2g	3133	3072	0.00
52	E_2g	3117	3056	0.00
52	E_2g	3117	3056	0.00
53	E_2g	1625	1593	0.00
53	E_2g	1625	1593	0.00
54	E_2g	1466	1437	0.00
54	E_2g	1466	1437	0.00
55	E_2g	1455	1426	0.00
55	E_2g	1455	1426	0.00
56	E_2g	1410	1383	0.00
56	E_2g	1410	1383	0.00
57	E_2g	1244	1220	0.00
57	E_2g	1244	1220	0.00
58	E_2g	1168	1145	0.00
58	E_2g	1168	1145	0.00
59	E_2g	997	977	0.00
59	E_2g	997	977	0.00
60	E_2g	682	669	0.00
60	E_2g	682	669	0.00
61	E_2g	490	481	0.00
61	E_2g	490	481	0.00
62	E_2g	366	358	0.00
62	E_2g	366	358	0.00
63	E_2u	929	910	0.00
63	E_2u	929	910	0.00
64	E_2u	789	774	0.00
64	E_2u	789	774	0.00
65	E_2u	747	732	0.00
65	E_2u	747	732	0.00
66	E_2u	535	524	0.00
66	E_2u	535	524	0.00
67	E_2u	293	287	0.00
67	E_2u	293	287	0.00
68	E_2u	83	81	0.00
68	E_2u	83	81	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60158.8 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 58979.7 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 B97D3/6-31G*

A	B	C
0.01105	0.01105	0.00553

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

Geometric Data calculated at B97D3/6-31G*

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	2.859
C8	2.476	1.430
C9	2.476	-1.430
C10	0.000	-2.859
C11	-2.476	-1.430
C12	-2.476	1.430
C13	1.251	3.546
C14	2.445	2.856
C15	3.696	0.690
C16	3.696	-0.690
C17	2.445	-2.856
C18	1.251	-3.546
C19	-1.251	-3.546
C20	-2.445	-2.856
C21	-3.696	-0.690
C22	-3.696	0.690
C23	-2.445	2.856
C24	-1.251	3.546
H25	1.247	4.638
H26	3.393	3.398
H27	4.639	1.239
H28	4.639	-1.239
H29	3.393	-3.398
H30	1.247	-4.638
H31	-1.247	-4.638
H32	-3.393	-3.398
H33	-4.639	-1.239
H34	-4.639	1.239
H35	-3.393	3.398
H36	-1.247	4.638

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	1.4292	2.4762	3.7828	4.2894	3.7828	2.4762	2.4578	2.8308	3.7695	4.2609	4.9347	5.1307	5.1307	4.9347	4.2609	3.7695	2.8308	2.4578	3.4411	3.9225	4.6434	5.3526	5.9013	6.1943	6.1943	5.9013	5.3526	4.6434	3.9225	3.4411
C2	1.4301		1.4301	2.4770	2.8602	2.4770	2.4762	1.4292	2.4762	3.7828	4.2894	3.7828	2.8308	2.4578	2.4578	2.8308	3.7695	4.2609	4.9347	5.1307	5.1307	4.9347	4.2609	3.7695	3.9225	3.4411	3.4411	3.9225	4.6434	5.3526	5.9013	6.1943	6.1943	5.9013	5.3526	4.6434
C3	2.4770	1.4301		1.4301	2.4770	2.8602	3.7828	2.4762	1.4292	2.4762	3.7828	4.2894	4.2609	3.7695	2.8308	2.4578	2.4578	2.8308	3.7695	4.2609	4.9347	5.1307	5.1307	4.9347	5.3526	4.6434	3.9225	3.4411	3.4411	3.9225	4.6434	5.3526	5.9013	6.1943	6.1943	5.9013
C4	2.8602	2.4770	1.4301		1.4301	2.4770	4.2894	3.7828	2.4762	1.4292	2.4762	3.7828	5.1307	4.9347	4.2609	3.7695	2.8308	2.4578	2.4578	2.8308	3.7695	4.2609	4.9347	5.1307	6.1943	5.9013	5.3526	4.6434	3.9225	3.4411	3.4411	3.9225	4.6434	5.3526	5.9013	6.1943
C5	2.4770	2.8602	2.4770	1.4301		1.4301	3.7828	4.2894	3.7828	2.4762	1.4292	2.4762	4.9347	5.1307	5.1307	4.9347	4.2609	3.7695	2.8308	2.4578	2.4578	2.8308	3.7695	4.2609	5.9013	6.1943	6.1943	5.9013	5.3526	4.6434	3.9225	3.4411	3.4411	3.9225	4.6434	5.3526
C6	1.4301	2.4770	2.8602	2.4770	1.4301		2.4762	3.7828	4.2894	3.7828	2.4762	1.4292	3.7695	4.2609	4.9347	5.1307	5.1307	4.9347	4.2609	3.7695	2.8308	2.4578	2.4578	2.8308	4.6434	5.3526	5.9013	6.1943	6.1943	5.9013	5.3526	4.6434	3.9225	3.4411	3.4411	3.9225
C7	1.4292	2.4762	3.7828	4.2894	3.7828	2.4762		2.8593	4.9525	5.7186	4.9525	2.8593	1.4267	2.4455	4.2858	5.1242	6.2165	6.5261	6.5261	6.2165	5.1242	4.2858	2.4455	1.4267	2.1716	3.4355	4.9142	6.1905	7.1183	7.5998	7.5998	7.1183	6.1905	4.9142	3.4355	2.1716
C8	2.4762	1.4292	2.4762	3.7828	4.2894	3.7828	2.8593		2.8593	4.9525	5.7186	4.9525	2.4455	1.4267	1.4267	2.4455	4.2858	5.1242	6.2165	6.5261	6.5261	6.2165	5.1242	4.2858	3.4355	2.1716	2.1716	3.4355	4.9142	6.1905	7.1183	7.5998	7.5998	7.1183	6.1905	4.9142
C9	3.7828	2.4762	1.4292	2.4762	3.7828	4.2894	4.9525	2.8593		2.8593	4.9525	5.7186	5.1242	4.2858	2.4455	1.4267	1.4267	2.4455	4.2858	5.1242	6.2165	6.5261	6.5261	6.2165	6.1905	4.9142	3.4355	2.1716	2.1716	3.4355	4.9142	6.1905	7.1183	7.5998	7.5998	7.1183
C10	4.2894	3.7828	2.4762	1.4292	2.4762	3.7828	5.7186	4.9525	2.8593		2.8593	4.9525	6.5261	6.2165	5.1242	4.2858	2.4455	1.4267	1.4267	2.4455	4.2858	5.1242	6.2165	6.5261	7.5998	7.1183	6.1905	4.9142	3.4355	2.1716	2.1716	3.4355	4.9142	6.1905	7.1183	7.5998
C11	3.7828	4.2894	3.7828	2.4762	1.4292	2.4762	4.9525	5.7186	4.9525	2.8593		2.8593	6.2165	6.5261	6.5261	6.2165	5.1242	4.2858	2.4455	1.4267	1.4267	2.4455	4.2858	5.1242	7.1183	7.5998	7.5998	7.1183	6.1905	4.9142	3.4355	2.1716	2.1716	3.4355	4.9142	6.1905
C12	2.4762	3.7828	4.2894	3.7828	2.4762	1.4292	2.8593	4.9525	5.7186	4.9525	2.8593		4.2858	5.1242	6.2165	6.5261	6.5261	6.2165	5.1242	4.2858	2.4455	1.4267	1.4267	2.4455	4.9142	6.1905	7.1183	7.5998	7.5998	7.1183	6.1905	4.9142	3.4355	2.1716	2.1716	3.4355
C13	2.4578	2.8308	4.2609	5.1307	4.9347	3.7695	1.4267	2.4455	5.1242	6.5261	6.2165	4.2858		1.3797	3.7600	4.8910	6.5124	7.0917	7.5199	7.3923	6.5124	5.7120	3.7600	2.5013	1.0917	2.1474	4.0994	5.8636	7.2671	8.1834	8.5559	8.3537	7.5888	6.3257	4.6459	2.7253
C14	2.8308	2.4578	3.7695	4.9347	5.1307	4.2609	2.4455	1.4267	4.2858	6.2165	6.5261	5.1242	1.3797		2.5013	3.7600	5.7120	6.5124	7.3923	7.5199	7.0917	6.5124	4.8910	3.7600	2.1474	1.0917	2.7253	4.6459	6.3257	7.5888	8.3537	8.5559	8.1834	7.2671	5.8636	4.0994
C15	3.7695	2.4578	2.8308	4.2609	5.1307	4.9347	4.2858	1.4267	2.4455	5.1242	6.5261	6.2165	3.7600	2.5013		1.3797	3.7600	4.8910	6.5124	7.0917	7.5199	7.3923	6.5124	5.7120	4.6459	2.7253	1.0917	2.1474	4.0994	5.8636	7.2671	8.1834	8.5559	8.3537	7.5888	6.3257
C16	4.2609	2.8308	2.4578	3.7695	4.9347	5.1307	5.1242	2.4455	1.4267	4.2858	6.2165	6.5261	4.8910	3.7600	1.3797		2.5013	3.7600	5.7120	6.5124	7.3923	7.5199	7.0917	6.5124	5.8636	4.0994	2.1474	1.0917	2.7253	4.6459	6.3257	7.5888	8.3537	8.5559	8.1834	7.2671
C17	4.9347	3.7695	2.4578	2.8308	4.2609	5.1307	6.2165	4.2858	1.4267	2.4455	5.1242	6.5261	6.5124	5.7120	3.7600	2.5013		1.3797	3.7600	4.8910	6.5124	7.0917	7.5199	7.3923	7.5888	6.3257	4.6459	2.7253	1.0917	2.1474	4.0994	5.8636	7.2671	8.1834	8.5559	8.3537
C18	5.1307	4.2609	2.8308	2.4578	3.7695	4.9347	6.5261	5.1242	2.4455	1.4267	4.2858	6.2165	7.0917	6.5124	4.8910	3.7600	1.3797		2.5013	3.7600	5.7120	6.5124	7.3923	7.5199	8.1834	7.2671	5.8636	4.0994	2.1474	1.0917	2.7253	4.6459	6.3257	7.5888	8.3537	8.5559
C19	5.1307	4.9347	3.7695	2.4578	2.8308	4.2609	6.5261	6.2165	4.2858	1.4267	2.4455	5.1242	7.5199	7.3923	6.5124	5.7120	3.7600	2.5013		1.3797	3.7600	4.8910	6.5124	7.0917	8.5559	8.3537	7.5888	6.3257	4.6459	2.7253	1.0917	2.1474	4.0994	5.8636	7.2671	8.1834
C20	4.9347	5.1307	4.2609	2.8308	2.4578	3.7695	6.2165	6.5261	5.1242	2.4455	1.4267	4.2858	7.3923	7.5199	7.0917	6.5124	4.8910	3.7600	1.3797		2.5013	3.7600	5.7120	6.5124	8.3537	8.5559	8.1834	7.2671	5.8636	4.0994	2.1474	1.0917	2.7253	4.6459	6.3257	7.5888
C21	4.2609	5.1307	4.9347	3.7695	2.4578	2.8308	5.1242	6.5261	6.2165	4.2858	1.4267	2.4455	6.5124	7.0917	7.5199	7.3923	6.5124	5.7120	3.7600	2.5013		1.3797	3.7600	4.8910	7.2671	8.1834	8.5559	8.3537	7.5888	6.3257	4.6459	2.7253	1.0917	2.1474	4.0994	5.8636
C22	3.7695	4.9347	5.1307	4.2609	2.8308	2.4578	4.2858	6.2165	6.5261	5.1242	2.4455	1.4267	5.7120	6.5124	7.3923	7.5199	7.0917	6.5124	4.8910	3.7600	1.3797		2.5013	3.7600	6.3257	7.5888	8.3537	8.5559	8.1834	7.2671	5.8636	4.0994	2.1474	1.0917	2.7253	4.6459
C23	2.8308	4.2609	5.1307	4.9347	3.7695	2.4578	2.4455	5.1242	6.5261	6.2165	4.2858	1.4267	3.7600	4.8910	6.5124	7.0917	7.5199	7.3923	6.5124	5.7120	3.7600	2.5013		1.3797	4.0994	5.8636	7.2671	8.1834	8.5559	8.3537	7.5888	6.3257	4.6459	2.7253	1.0917	2.1474
C24	2.4578	3.7695	4.9347	5.1307	4.2609	2.8308	1.4267	4.2858	6.2165	6.5261	5.1242	2.4455	2.5013	3.7600	5.7120	6.5124	7.3923	7.5199	7.0917	6.5124	4.8910	3.7600	1.3797		2.7253	4.6459	6.3257	7.5888	8.3537	8.5559	8.1834	7.2671	5.8636	4.0994	2.1474	1.0917
H25	3.4411	3.9225	5.3526	6.1943	5.9013	4.6434	2.1716	3.4355	6.1905	7.5998	7.1183	4.9142	1.0917	2.1474	4.6459	5.8636	7.5888	8.1834	8.5559	8.3537	7.2671	6.3257	4.0994	2.7253		2.4785	4.8021	6.7859	8.3175	9.2750	9.6043	9.2790	8.3175	6.7966	4.8021	2.4931
H26	3.9225	3.4411	4.6434	5.9013	6.1943	5.3526	3.4355	2.1716	4.9142	7.1183	7.5998	6.1905	2.1474	1.0917	2.7253	4.0994	6.3257	7.2671	8.3537	8.5559	8.1834	7.5888	5.8636	4.6459	2.4785		2.4931	4.8021	6.7966	8.3175	9.2790	9.6043	9.2750	8.3175	6.7859	4.8021
H27	4.6434	3.4411	3.9225	5.3526	6.1943	5.9013	4.9142	2.1716	3.4355	6.1905	7.5998	7.1183	4.0994	2.7253	1.0917	2.1474	4.6459	5.8636	7.5888	8.1834	8.5559	8.3537	7.2671	6.3257	4.8021	2.4931		2.4785	4.8021	6.7859	8.3175	9.2750	9.6043	9.2790	8.3175	6.7966
H28	5.3526	3.9225	3.4411	4.6434	5.9013	6.1943	6.1905	3.4355	2.1716	4.9142	7.1183	7.5998	5.8636	4.6459	2.1474	1.0917	2.7253	4.0994	6.3257	7.2671	8.3537	8.5559	8.1834	7.5888	6.7859	4.8021	2.4785		2.4931	4.8021	6.7966	8.3175	9.2790	9.6043	9.2750	8.3175
H29	5.9013	4.6434	3.4411	3.9225	5.3526	6.1943	7.1183	4.9142	2.1716	3.4355	6.1905	7.5998	7.2671	6.3257	4.0994	2.7253	1.0917	2.1474	4.6459	5.8636	7.5888	8.1834	8.5559	8.3537	8.3175	6.7966	4.8021	2.4931		2.4785	4.8021	6.7859	8.3175	9.2750	9.6043	9.2790
H30	6.1943	5.3526	3.9225	3.4411	4.6434	5.9013	7.5998	6.1905	3.4355	2.1716	4.9142	7.1183	8.1834	7.5888	5.8636	4.6459	2.1474	1.0917	2.7253	4.0994	6.3257	7.2671	8.3537	8.5559	9.2750	8.3175	6.7859	4.8021	2.4785		2.4931	4.8021	6.7966	8.3175	9.2790	9.6043
H31	6.1943	5.9013	4.6434	3.4411	3.9225	5.3526	7.5998	7.1183	4.9142	2.1716	3.4355	6.1905	8.5559	8.3537	7.2671	6.3257	4.0994	2.7253	1.0917	2.1474	4.6459	5.8636	7.5888	8.1834	9.6043	9.2790	8.3175	6.7966	4.8021	2.4931		2.4785	4.8021	6.7859	8.3175	9.2750
H32	5.9013	6.1943	5.3526	3.9225	3.4411	4.6434	7.1183	7.5998	6.1905	3.4355	2.1716	4.9142	8.3537	8.5559	8.1834	7.5888	5.8636	4.6459	2.1474	1.0917	2.7253	4.0994	6.3257	7.2671	9.2790	9.6043	9.2750	8.3175	6.7859	4.8021	2.4785		2.4931	4.8021	6.7966	8.3175
H33	5.3526	6.1943	5.9013	4.6434	3.4411	3.9225	6.1905	7.5998	7.1183	4.9142	2.1716	3.4355	7.5888	8.1834	8.5559	8.3537	7.2671	6.3257	4.0994	2.7253	1.0917	2.1474	4.6459	5.8636	8.3175	9.2750	9.6043	9.2790	8.3175	6.7966	4.8021	2.4931		2.4785	4.8021	6.7859
H34	4.6434	5.9013	6.1943	5.3526	3.9225	3.4411	4.9142	7.1183	7.5998	6.1905	3.4355	2.1716	6.3257	7.2671	8.3537	8.5559	8.1834	7.5888	5.8636	4.6459	2.1474	1.0917	2.7253	4.0994	6.7966	8.3175	9.2790	9.6043	9.2750	8.3175	6.7859	4.8021	2.4785		2.4931	4.8021
H35	3.9225	5.3526	6.1943	5.9013	4.6434	3.4411	3.4355	6.1905	7.5998	7.1183	4.9142	2.1716	4.6459	5.8636	7.5888	8.1834	8.5559	8.3537	7.2671	6.3257	4.0994	2.7253	1.0917	2.1474	4.8021	6.7859	8.3175	9.2750	9.6043	9.2790	8.3175	6.7966	4.8021	2.4931		2.4785
H36	3.4411	4.6434	5.9013	6.1943	5.3526	3.9225	2.1716	4.9142	7.1183	7.5998	6.1905	3.4355	2.7253	4.0994	6.3257	7.2671	8.3537	8.5559	8.1834	7.5888	5.8636	4.6459	2.1474	1.0917	2.4931	4.8021	6.7966	8.3175	9.2790	9.6043	9.2750	8.3175	6.7859	4.8021	2.4785

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	118.865	C1	C7	C24	118.865
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.865	C2	C8	C15	118.865
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.865
C3	C9	C17	118.865	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.865	C4	C10	C19	118.865
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.865	C5	C11	C21	118.865
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.865	C6	C12	C23	118.865
C7	C13	C14	121.135	C7	C13	H25	118.450
C7	C24	C23	121.135	C7	C24	H36	118.450
C8	C14	C13	121.135	C8	C14	H26	118.450
C8	C15	C16	121.135	C8	C15	H27	118.450
C9	C16	C15	121.135	C9	C16	H28	118.450
C9	C17	C18	121.135	C9	C17	H29	118.450
C10	C18	C17	121.135	C10	C18	H30	118.450
C10	C19	C20	121.135	C10	C19	H31	118.450
C11	C20	C19	121.135	C11	C20	H32	118.450
C11	C21	C22	121.135	C11	C21	H33	118.450
C12	C22	C21	121.135	C12	C22	H34	118.450
C12	C23	C24	121.135	C12	C23	H35	118.450
C13	C7	C24	122.270	C13	C14	H26	120.415
C14	C8	C15	122.270	C14	C13	H25	120.415
C15	C16	H28	120.415	C16	C9	C17	122.270
C16	C15	H27	120.415	C17	C18	H30	120.415
C18	C10	C19	122.270	C18	C17	H29	120.415
C19	C20	H32	120.415	C20	C11	C21	122.270
C20	C19	H31	120.415	C21	C22	H34	120.415
C22	C12	C23	122.270	C22	C21	H33	120.415
C23	C24	H36	120.415	C24	C23	H35	120.415

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.011
2	C	0.011
3	C	0.011
4	C	0.011
5	C	0.011
6	C	0.011
7	C	0.143
8	C	0.143
9	C	0.143
10	C	0.143
11	C	0.143
12	C	0.143
13	C	-0.211
14	C	-0.211
15	C	-0.211
16	C	-0.211
17	C	-0.211
18	C	-0.211
19	C	-0.211
20	C	-0.211
21	C	-0.211
22	C	-0.211
23	C	-0.211
24	C	-0.211
25	H	0.134
26	H	0.134
27	H	0.134
28	H	0.134
29	H	0.134
30	H	0.134
31	H	0.134
32	H	0.134
33	H	0.134
34	H	0.134
35	H	0.134
36	H	0.134

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	-115.727	0.000	0.000
y	0.000	-115.727	0.000
z	0.000	0.000	-141.114

Traceless
	x	y	z
x	12.694	0.000	0.000
y	0.000	12.694	0.000
z	0.000	0.000	-25.387

Polar
3z²-r²	-50.775
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	56.143	0.000	0.000
y	0.000	56.146	0.000
z	0.000	0.000	10.424

<r²> (average value of r²) Å²

<r²>	1740.123
(<r²>)^1/2	41.715

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)