CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-910.163303
Energy at 298.15K	-910.173248
HF Energy	-910.163303
Nuclear repulsion energy	1792.187188

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3357	3106	0.00
2	A_1g	1661	1537	0.00
3	A_1g	1379	1276	0.00
4	A_1g	1258	1164	0.00
5	A_1g	1052	973	0.00
6	A_1g	477	441	0.00
7	A_1u	976	903	0.00
8	A_1u	523	483	0.00
9	A_2g	3340	3090	0.00
10	A_2g	1594	1474	0.00
11	A_2g	1277	1182	0.00
12	A_2g	938	868	0.00
13	A_2g	640	592	0.00
14	A_2u	865	800	76.14
15	A_2u	543	503	11.20
16	A_2u	121	112	2.88
17	B_1g	783	725	0.00
18	B_1g	162	150	0.00
19	B_1u	3338	3088	0.00
20	B_1u	1591	1472	0.00
21	B_1u	1478	1368	0.00
22	B_1u	1179	1091	0.00
23	B_1u	672	621	0.00
24	B_1u	559	517	0.00
25	B_2g	987	913	0.00
26	B_2g	831	769	0.00
27	B_2g	643	595	0.00
28	B_2g	222	205	0.00
29	B_2u	3359	3107	0.00
30	B_2u	1518	1405	0.00
31	B_2u	1389	1285	0.00
32	B_2u	1217	1126	0.00
33	B_2u	1185	1097	0.00
34	B_2u	474	438	0.00
35	E_1g	979	906	0.00
35	E_1g	979	906	0.00
36	E_1g	850	787	0.00
36	E_1g	850	787	0.00
37	E_1g	659	610	0.00
37	E_1g	659	610	0.00
38	E_1g	443	410	0.00
38	E_1g	443	410	0.00
39	E_1g	290	268	0.00
39	E_1g	290	268	0.00
40	E_1u	3358	3106	7.42
40	E_1u	3358	3106	7.42
41	E_1u	3340	3090	13.27
41	E_1u	3340	3090	13.27
42	E_1u	1666	1541	19.42
42	E_1u	1666	1541	19.42
43	E_1u	1558	1441	0.21
43	E_1u	1558	1441	0.21
44	E_1u	1428	1321	0.28
44	E_1u	1428	1321	0.28
45	E_1u	1348	1247	25.70
45	E_1u	1348	1247	25.70
46	E_1u	1253	1159	0.10
46	E_1u	1253	1159	0.10
47	E_1u	1175	1087	0.00
47	E_1u	1175	1087	0.00
48	E_1u	817	756	4.51
48	E_1u	817	756	4.51
49	E_1u	783	724	7.05
49	E_1u	783	724	7.05
50	E_1u	378	350	0.87
50	E_1u	378	350	0.87
51	E_2g	3358	3107	0.00
51	E_2g	3358	3107	0.00
52	E_2g	3339	3089	0.00
52	E_2g	3339	3089	0.00
53	E_2g	1652	1529	0.00
53	E_2g	1652	1529	0.00
54	E_2g	1506	1393	0.00
54	E_2g	1506	1393	0.00
55	E_2g	1473	1363	0.00
55	E_2g	1473	1363	0.00
56	E_2g	1435	1328	0.00
56	E_2g	1435	1328	0.00
57	E_2g	1259	1165	0.00
57	E_2g	1259	1165	0.00
58	E_2g	1204	1114	0.00
58	E_2g	1204	1114	0.00
59	E_2g	1008	933	0.00
59	E_2g	1008	933	0.00
60	E_2g	686	634	0.00
60	E_2g	686	634	0.00
61	E_2g	489	453	0.00
61	E_2g	489	453	0.00
62	E_2g	364	337	0.00
62	E_2g	364	337	0.00
63	E_2u	984	910	0.00
63	E_2u	984	910	0.00
64	E_2u	818	757	0.00
64	E_2u	818	757	0.00
65	E_2u	769	712	0.00
65	E_2u	769	712	0.00
66	E_2u	537	497	0.00
66	E_2u	537	497	0.00
67	E_2u	294	272	0.00
67	E_2u	294	272	0.00
68	E_2u	88	81	0.00
68	E_2u	88	81	0.00

Unscaled Zero Point Vibrational Energy (zpe) 62380.2 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 57714.2 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 BLYP/STO-3G

A	B	C
0.01066	0.01066	0.00533

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

Geometric Data calculated at BLYP/STO-3G

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.458
C2	1.263	0.729
C3	1.263	-0.729
C4	0.000	-1.458
C5	-1.263	-0.729
C6	-1.263	0.729
C7	0.000	2.910
C8	2.520	1.455
C9	2.520	-1.455
C10	0.000	-2.910
C11	-2.520	-1.455
C12	-2.520	1.455
C13	1.277	3.609
C14	2.487	2.910
C15	3.764	0.699
C16	3.764	-0.699
C17	2.487	-2.910
C18	1.277	-3.609
C19	-1.277	-3.609
C20	-2.487	-2.910
C21	-3.764	-0.699
C22	-3.764	0.699
C23	-2.487	2.910
C24	-1.277	3.609
H25	1.273	4.716
H26	3.448	3.460
H27	4.721	1.256
H28	4.721	-1.256
H29	3.448	-3.460
H30	1.273	-4.716
H31	-1.273	-4.716
H32	-3.448	-3.460
H33	-4.721	-1.256
H34	-4.721	1.256
H35	-3.448	3.460
H36	-1.273	4.716

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		1.4583	2.5259	2.9167	2.5259	1.4583	1.4518	2.5202	3.8522	4.3685	3.8522	2.5202	2.5014	2.8800	3.8400	4.3384	5.0272	5.2260	5.2260	5.0272	4.3384	3.8400	2.8800	2.5014	3.4975	3.9868	4.7249	5.4451	6.0067	6.3041	6.3041	6.0067	5.4451	4.7249	3.9868	3.4975
C2	1.4583		1.4584	2.5259	2.9167	2.5259	2.5202	1.4518	2.5202	3.8522	4.3685	3.8522	2.8800	2.5014	2.5014	2.8800	3.8400	4.3384	5.0272	5.2260	5.2260	5.0272	4.3384	3.8400	3.9868	3.4975	3.4975	3.9868	4.7249	5.4451	6.0067	6.3041	6.3041	6.0067	5.4451	4.7249
C3	2.5259	1.4584		1.4583	2.5259	2.9167	3.8522	2.5202	1.4518	2.5202	3.8522	4.3685	4.3384	3.8400	2.8800	2.5014	2.5014	2.8800	3.8400	4.3384	5.0272	5.2260	5.2260	5.0272	5.4451	4.7249	3.9868	3.4975	3.4975	3.9868	4.7249	5.4451	6.0067	6.3041	6.3041	6.0067
C4	2.9167	2.5259	1.4583		1.4583	2.5259	4.3685	3.8522	2.5202	1.4518	2.5202	3.8522	5.2260	5.0272	4.3384	3.8400	2.8800	2.5014	2.5014	2.8800	3.8400	4.3384	5.0272	5.2260	6.3041	6.0067	5.4451	4.7249	3.9868	3.4975	3.4975	3.9868	4.7249	5.4451	6.0067	6.3041
C5	2.5259	2.9167	2.5259	1.4583		1.4584	3.8522	4.3685	3.8522	2.5202	1.4518	2.5202	5.0272	5.2260	5.2260	5.0272	4.3384	3.8400	2.8800	2.5014	2.5014	2.8800	3.8400	4.3384	6.0067	6.3041	6.3041	6.0067	5.4451	4.7249	3.9868	3.4975	3.4975	3.9868	4.7249	5.4451
C6	1.4583	2.5259	2.9167	2.5259	1.4584		2.5202	3.8522	4.3685	3.8522	2.5202	1.4518	3.8400	4.3384	5.0272	5.2260	5.2260	5.0272	4.3384	3.8400	2.8800	2.5014	2.5014	2.8800	4.7249	5.4451	6.0067	6.3041	6.3041	6.0067	5.4451	4.7249	3.9868	3.4975	3.4975	3.9868
C7	1.4518	2.5202	3.8522	4.3685	3.8522	2.5202		2.9101	5.0405	5.8203	5.0405	2.9101	1.4558	2.4872	4.3657	5.2146	6.3297	6.6432	6.6432	6.3297	5.2146	4.3657	2.4872	1.4558	2.2094	3.4913	5.0021	6.2958	7.2436	7.7316	7.7316	7.2436	6.2958	5.0021	3.4913	2.2094
C8	2.5202	1.4518	2.5202	3.8522	4.3685	3.8522	2.9101		2.9101	5.0405	5.8203	5.0405	2.4872	1.4558	1.4558	2.4872	4.3657	5.2146	6.3297	6.6432	6.6432	6.3297	5.2146	4.3657	3.4913	2.2094	2.2094	3.4913	5.0021	6.2958	7.2436	7.7316	7.7316	7.2436	6.2958	5.0021
C9	3.8522	2.5202	1.4518	2.5202	3.8522	4.3685	5.0405	2.9101		2.9101	5.0405	5.8203	5.2146	4.3657	2.4872	1.4558	1.4558	2.4872	4.3657	5.2146	6.3297	6.6432	6.6432	6.3297	6.2958	5.0021	3.4913	2.2094	2.2094	3.4913	5.0021	6.2958	7.2436	7.7316	7.7316	7.2436
C10	4.3685	3.8522	2.5202	1.4518	2.5202	3.8522	5.8203	5.0405	2.9101		2.9101	5.0405	6.6432	6.3297	5.2146	4.3657	2.4872	1.4558	1.4558	2.4872	4.3657	5.2146	6.3297	6.6432	7.7316	7.2436	6.2958	5.0021	3.4913	2.2094	2.2094	3.4913	5.0021	6.2958	7.2436	7.7316
C11	3.8522	4.3685	3.8522	2.5202	1.4518	2.5202	5.0405	5.8203	5.0405	2.9101		2.9101	6.3297	6.6432	6.6432	6.3297	5.2146	4.3657	2.4872	1.4558	1.4558	2.4872	4.3657	5.2146	7.2436	7.7316	7.7316	7.2436	6.2958	5.0021	3.4913	2.2094	2.2094	3.4913	5.0021	6.2958
C12	2.5202	3.8522	4.3685	3.8522	2.5202	1.4518	2.9101	5.0405	5.8203	5.0405	2.9101		4.3657	5.2146	6.3297	6.6432	6.6432	6.3297	5.2146	4.3657	2.4872	1.4558	1.4558	2.4872	5.0021	6.2958	7.2436	7.7316	7.7316	7.2436	6.2958	5.0021	3.4913	2.2094	2.2094	3.4913
C13	2.5014	2.8800	4.3384	5.2260	5.0272	3.8400	1.4558	2.4872	5.2146	6.6432	6.3297	4.3657		1.3974	3.8284	4.9743	6.6310	7.2184	7.6569	7.5283	6.6310	5.8210	3.8284	2.5540	1.1068	2.1758	4.1711	5.9602	7.3953	8.3251	8.7069	8.5030	7.7225	6.4428	4.7270	2.7797
C14	2.8800	2.5014	3.8400	5.0272	5.2260	4.3384	2.4872	1.4558	4.3657	6.3297	6.6432	5.2146	1.3974		2.5540	3.8284	5.8210	6.6310	7.5283	7.6569	7.2184	6.6310	4.9743	3.8284	2.1758	1.1068	2.7797	4.7270	6.4428	7.7225	8.5030	8.7069	8.3251	7.3953	5.9602	4.1711
C15	3.8400	2.5014	2.8800	4.3384	5.2260	5.0272	4.3657	1.4558	2.4872	5.2146	6.6432	6.3297	3.8284	2.5540		1.3974	3.8284	4.9743	6.6310	7.2184	7.6569	7.5283	6.6310	5.8210	4.7270	2.7797	1.1068	2.1758	4.1711	5.9602	7.3953	8.3251	8.7069	8.5030	7.7225	6.4428
C16	4.3384	2.8800	2.5014	3.8400	5.0272	5.2260	5.2146	2.4872	1.4558	4.3657	6.3297	6.6432	4.9743	3.8284	1.3974		2.5540	3.8284	5.8210	6.6310	7.5283	7.6569	7.2184	6.6310	5.9602	4.1711	2.1758	1.1068	2.7797	4.7270	6.4428	7.7225	8.5030	8.7069	8.3251	7.3953
C17	5.0272	3.8400	2.5014	2.8800	4.3384	5.2260	6.3297	4.3657	1.4558	2.4872	5.2146	6.6432	6.6310	5.8210	3.8284	2.5540		1.3974	3.8284	4.9743	6.6310	7.2184	7.6569	7.5283	7.7225	6.4428	4.7270	2.7797	1.1068	2.1758	4.1711	5.9602	7.3953	8.3251	8.7069	8.5030
C18	5.2260	4.3384	2.8800	2.5014	3.8400	5.0272	6.6432	5.2146	2.4872	1.4558	4.3657	6.3297	7.2184	6.6310	4.9743	3.8284	1.3974		2.5540	3.8284	5.8210	6.6310	7.5283	7.6569	8.3251	7.3953	5.9602	4.1711	2.1758	1.1068	2.7797	4.7270	6.4428	7.7225	8.5030	8.7069
C19	5.2260	5.0272	3.8400	2.5014	2.8800	4.3384	6.6432	6.3297	4.3657	1.4558	2.4872	5.2146	7.6569	7.5283	6.6310	5.8210	3.8284	2.5540		1.3974	3.8284	4.9743	6.6310	7.2184	8.7069	8.5030	7.7225	6.4428	4.7270	2.7797	1.1068	2.1758	4.1711	5.9602	7.3953	8.3251
C20	5.0272	5.2260	4.3384	2.8800	2.5014	3.8400	6.3297	6.6432	5.2146	2.4872	1.4558	4.3657	7.5283	7.6569	7.2184	6.6310	4.9743	3.8284	1.3974		2.5540	3.8284	5.8210	6.6310	8.5030	8.7069	8.3251	7.3953	5.9602	4.1711	2.1758	1.1068	2.7797	4.7270	6.4428	7.7225
C21	4.3384	5.2260	5.0272	3.8400	2.5014	2.8800	5.2146	6.6432	6.3297	4.3657	1.4558	2.4872	6.6310	7.2184	7.6569	7.5283	6.6310	5.8210	3.8284	2.5540		1.3974	3.8284	4.9743	7.3953	8.3251	8.7069	8.5030	7.7225	6.4428	4.7270	2.7797	1.1068	2.1758	4.1711	5.9602
C22	3.8400	5.0272	5.2260	4.3384	2.8800	2.5014	4.3657	6.3297	6.6432	5.2146	2.4872	1.4558	5.8210	6.6310	7.5283	7.6569	7.2184	6.6310	4.9743	3.8284	1.3974		2.5540	3.8284	6.4428	7.7225	8.5030	8.7069	8.3251	7.3953	5.9602	4.1711	2.1758	1.1068	2.7797	4.7270
C23	2.8800	4.3384	5.2260	5.0272	3.8400	2.5014	2.4872	5.2146	6.6432	6.3297	4.3657	1.4558	3.8284	4.9743	6.6310	7.2184	7.6569	7.5283	6.6310	5.8210	3.8284	2.5540		1.3974	4.1711	5.9602	7.3953	8.3251	8.7069	8.5030	7.7225	6.4428	4.7270	2.7797	1.1068	2.1758
C24	2.5014	3.8400	5.0272	5.2260	4.3384	2.8800	1.4558	4.3657	6.3297	6.6432	5.2146	2.4872	2.5540	3.8284	5.8210	6.6310	7.5283	7.6569	7.2184	6.6310	4.9743	3.8284	1.3974		2.7797	4.7270	6.4428	7.7225	8.5030	8.7069	8.3251	7.3953	5.9602	4.1711	2.1758	1.1068
H25	3.4975	3.9868	5.4451	6.3041	6.0067	4.7249	2.2094	3.4913	6.2958	7.7316	7.2436	5.0021	1.1068	2.1758	4.7270	5.9602	7.7225	8.3251	8.7069	8.5030	7.3953	6.4428	4.1711	2.7797		2.5112	4.8847	6.8953	8.4606	9.4319	9.7694	9.4412	8.4606	6.9207	4.8847	2.5458
H26	3.9868	3.4975	4.7249	6.0067	6.3041	5.4451	3.4913	2.2094	5.0021	7.2436	7.7316	6.2958	2.1758	1.1068	2.7797	4.1711	6.4428	7.3953	8.5030	8.7069	8.3251	7.7225	5.9602	4.7270	2.5112		2.5458	4.8847	6.9207	8.4606	9.4412	9.7694	9.4319	8.4606	6.8953	4.8847
H27	4.7249	3.4975	3.9868	5.4451	6.3041	6.0067	5.0021	2.2094	3.4913	6.2958	7.7316	7.2436	4.1711	2.7797	1.1068	2.1758	4.7270	5.9602	7.7225	8.3251	8.7069	8.5030	7.3953	6.4428	4.8847	2.5458		2.5112	4.8847	6.8953	8.4606	9.4319	9.7694	9.4412	8.4606	6.9207
H28	5.4451	3.9868	3.4975	4.7249	6.0067	6.3041	6.2958	3.4913	2.2094	5.0021	7.2436	7.7316	5.9602	4.7270	2.1758	1.1068	2.7797	4.1711	6.4428	7.3953	8.5030	8.7069	8.3251	7.7225	6.8953	4.8847	2.5112		2.5458	4.8847	6.9207	8.4606	9.4412	9.7694	9.4319	8.4606
H29	6.0067	4.7249	3.4975	3.9868	5.4451	6.3041	7.2436	5.0021	2.2094	3.4913	6.2958	7.7316	7.3953	6.4428	4.1711	2.7797	1.1068	2.1758	4.7270	5.9602	7.7225	8.3251	8.7069	8.5030	8.4606	6.9207	4.8847	2.5458		2.5112	4.8847	6.8953	8.4606	9.4319	9.7694	9.4412
H30	6.3041	5.4451	3.9868	3.4975	4.7249	6.0067	7.7316	6.2958	3.4913	2.2094	5.0021	7.2436	8.3251	7.7225	5.9602	4.7270	2.1758	1.1068	2.7797	4.1711	6.4428	7.3953	8.5030	8.7069	9.4319	8.4606	6.8953	4.8847	2.5112		2.5458	4.8847	6.9207	8.4606	9.4412	9.7694
H31	6.3041	6.0067	4.7249	3.4975	3.9868	5.4451	7.7316	7.2436	5.0021	2.2094	3.4913	6.2958	8.7069	8.5030	7.3953	6.4428	4.1711	2.7797	1.1068	2.1758	4.7270	5.9602	7.7225	8.3251	9.7694	9.4412	8.4606	6.9207	4.8847	2.5458		2.5112	4.8847	6.8953	8.4606	9.4319
H32	6.0067	6.3041	5.4451	3.9868	3.4975	4.7249	7.2436	7.7316	6.2958	3.4913	2.2094	5.0021	8.5030	8.7069	8.3251	7.7225	5.9602	4.7270	2.1758	1.1068	2.7797	4.1711	6.4428	7.3953	9.4412	9.7694	9.4319	8.4606	6.8953	4.8847	2.5112		2.5458	4.8847	6.9207	8.4606
H33	5.4451	6.3041	6.0067	4.7249	3.4975	3.9868	6.2958	7.7316	7.2436	5.0021	2.2094	3.4913	7.7225	8.3251	8.7069	8.5030	7.3953	6.4428	4.1711	2.7797	1.1068	2.1758	4.7270	5.9602	8.4606	9.4319	9.7694	9.4412	8.4606	6.9207	4.8847	2.5458		2.5112	4.8847	6.8953
H34	4.7249	6.0067	6.3041	5.4451	3.9868	3.4975	5.0021	7.2436	7.7316	6.2958	3.4913	2.2094	6.4428	7.3953	8.5030	8.7069	8.3251	7.7225	5.9602	4.7270	2.1758	1.1068	2.7797	4.1711	6.9207	8.4606	9.4412	9.7694	9.4319	8.4606	6.8953	4.8847	2.5112		2.5458	4.8847
H35	3.9868	5.4451	6.3041	6.0067	4.7249	3.4975	3.4913	6.2958	7.7316	7.2436	5.0021	2.2094	4.7270	5.9602	7.7225	8.3251	8.7069	8.5030	7.3953	6.4428	4.1711	2.7797	1.1068	2.1758	4.8847	6.8953	8.4606	9.4319	9.7694	9.4412	8.4606	6.9207	4.8847	2.5458		2.5112
H36	3.4975	4.7249	6.0067	6.3041	5.4451	3.9868	2.2094	5.0021	7.2436	7.7316	6.2958	3.4913	2.7797	4.1711	6.4428	7.3953	8.5030	8.7069	8.3251	7.7225	5.9602	4.7270	2.1758	1.1068	2.5458	4.8847	6.9207	8.4606	9.4412	9.7694	9.4319	8.4606	6.8953	4.8847	2.5112

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	118.698	C1	C7	C24	118.698
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.698	C2	C8	C15	118.698
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.698
C3	C9	C17	118.698	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.698	C4	C10	C19	118.698
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.698	C5	C11	C21	118.698
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.698	C6	C12	C23	118.698
C7	C13	C14	121.302	C7	C13	H25	118.487
C7	C24	C23	121.302	C7	C24	H36	118.487
C8	C14	C13	121.302	C8	C14	H26	118.487
C8	C15	C16	121.302	C8	C15	H27	118.487
C9	C16	C15	121.302	C9	C16	H28	118.487
C9	C17	C18	121.302	C9	C17	H29	118.487
C10	C18	C17	121.302	C10	C18	H30	118.487
C10	C19	C20	121.302	C10	C19	H31	118.487
C11	C20	C19	121.302	C11	C20	H32	118.487
C11	C21	C22	121.302	C11	C21	H33	118.487
C12	C22	C21	121.302	C12	C22	H34	118.487
C12	C23	C24	121.302	C12	C23	H35	118.487
C13	C7	C24	122.605	C13	C14	H26	120.211
C14	C8	C15	122.605	C14	C13	H25	120.210
C15	C16	H28	120.211	C16	C9	C17	122.605
C16	C15	H27	120.211	C17	C18	H30	120.210
C18	C10	C19	122.605	C18	C17	H29	120.211
C19	C20	H32	120.211	C20	C11	C21	122.605
C20	C19	H31	120.210	C21	C22	H34	120.211
C22	C12	C23	122.605	C22	C21	H33	120.211
C23	C24	H36	120.210	C24	C23	H35	120.211

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.002
2	C	-0.002
3	C	-0.002
4	C	-0.002
5	C	-0.002
6	C	-0.002
7	C	-0.004
8	C	-0.004
9	C	-0.004
10	C	-0.004
11	C	-0.004
12	C	-0.004
13	C	-0.075
14	C	-0.075
15	C	-0.075
16	C	-0.075
17	C	-0.075
18	C	-0.075
19	C	-0.075
20	C	-0.075
21	C	-0.075
22	C	-0.075
23	C	-0.075
24	C	-0.075
25	H	0.079
26	H	0.079
27	H	0.079
28	H	0.079
29	H	0.079
30	H	0.079
31	H	0.079
32	H	0.079
33	H	0.079
34	H	0.079
35	H	0.079
36	H	0.079

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-111.175	0.000	0.000
y	0.000	-111.175	0.000
z	0.000	0.000	-130.376

Traceless
	x	y	z
x	9.601	0.000	0.000
y	0.000	9.601	0.000
z	0.000	0.000	-19.202

Polar
3z²-r²	-38.404
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	44.251	0.000	0.000
y	0.000	44.251	0.000
z	0.000	0.000	3.736

<r²> (average value of r²) Å²

<r²>	1796.500
(<r²>)^1/2	42.385

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)