CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-916.806774
Energy at 298.15K	-916.819081
HF Energy	-916.806774
Nuclear repulsion energy	1829.142391

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3206	3084	0.00
2	A_1g	1637	1575	0.00
3	A_1g	1366	1314	0.00
4	A_1g	1267	1219	0.00
5	A_1g	1052	1012	0.00
6	A_1g	483	465	0.00
7	A_1u	989	951	0.00
8	A_1u	548	528	0.00
9	A_2g	3183	3062	0.00
10	A_2g	1567	1508	0.00
11	A_2g	1293	1244	0.00
12	A_2g	967	930	0.00
13	A_2g	670	644	0.00
14	A_2u	887	854	200.71
15	A_2u	555	534	38.17
16	A_2u	123	119	7.78
17	B_1g	786	756	0.00
18	B_1g	169	163	0.00
19	B_1u	3186	3065	0.00
20	B_1u	1567	1507	0.00
21	B_1u	1480	1423	0.00
22	B_1u	1209	1163	0.00
23	B_1u	692	666	0.00
24	B_1u	574	552	0.00
25	B_2g	1014	975	0.00
26	B_2g	825	794	0.00
27	B_2g	651	627	0.00
28	B_2g	230	221	0.00
29	B_2u	3201	3080	0.00
30	B_2u	1504	1447	0.00
31	B_2u	1365	1313	0.00
32	B_2u	1210	1164	0.00
33	B_2u	1190	1145	0.00
34	B_2u	496	477	0.00
35	E_1g	996	959	0.00
35	E_1g	996	959	0.00
36	E_1g	867	834	0.00
36	E_1g	867	834	0.00
37	E_1g	678	652	0.00
37	E_1g	678	652	0.00
38	E_1g	462	444	0.00
38	E_1g	462	444	0.00
39	E_1g	294	283	0.00
39	E_1g	294	283	0.00
40	E_1u	3204	3083	77.27
40	E_1u	3204	3083	77.28
41	E_1u	3184	3063	3.13
41	E_1u	3184	3063	3.13
42	E_1u	1643	1580	16.37
42	E_1u	1643	1580	16.37
43	E_1u	1539	1481	1.74
43	E_1u	1539	1481	1.74
44	E_1u	1411	1357	0.28
44	E_1u	1411	1357	0.28
45	E_1u	1356	1305	25.30
45	E_1u	1356	1305	25.30
46	E_1u	1252	1204	1.17
46	E_1u	1252	1204	1.17
47	E_1u	1185	1140	6.17
47	E_1u	1185	1140	6.17
48	E_1u	828	797	0.15
48	E_1u	828	797	0.15
49	E_1u	805	775	6.15
49	E_1u	805	775	6.15
50	E_1u	392	378	3.24
50	E_1u	392	378	3.24
51	E_2g	3203	3081	0.00
51	E_2g	3203	3081	0.00
52	E_2g	3185	3064	0.00
52	E_2g	3185	3064	0.00
53	E_2g	1634	1572	0.00
53	E_2g	1634	1572	0.00
54	E_2g	1495	1438	0.00
54	E_2g	1495	1438	0.00
55	E_2g	1459	1404	0.00
55	E_2g	1459	1404	0.00
56	E_2g	1421	1367	0.00
56	E_2g	1421	1367	0.00
57	E_2g	1257	1210	0.00
57	E_2g	1257	1210	0.00
58	E_2g	1215	1169	0.00
58	E_2g	1215	1169	0.00
59	E_2g	1018	979	0.00
59	E_2g	1018	979	0.00
60	E_2g	705	678	0.00
60	E_2g	705	678	0.00
61	E_2g	510	491	0.00
61	E_2g	510	491	0.00
62	E_2g	379	365	0.00
62	E_2g	379	365	0.00
63	E_2u	1008	970	0.00
63	E_2u	1008	970	0.00
64	E_2u	831	799	0.00
64	E_2u	831	799	0.00
65	E_2u	777	748	0.00
65	E_2u	777	748	0.00
66	E_2u	548	527	0.00
66	E_2u	548	527	0.00
67	E_2u	305	293	0.00
67	E_2u	305	293	0.00
68	E_2u	91	87	0.00
68	E_2u	91	87	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61706.5 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 59361.6 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/3-21G*

A	B	C
0.01111	0.01111	0.00555

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.429
C2	1.237	0.714
C3	1.237	-0.714
C4	0.000	-1.429
C5	-1.237	-0.714
C6	-1.237	0.714
C7	0.000	2.850
C8	2.468	1.425
C9	2.468	-1.425
C10	0.000	-2.850
C11	-2.468	-1.425
C12	-2.468	1.425
C13	1.250	3.537
C14	2.438	2.851
C15	3.688	0.686
C16	3.688	-0.686
C17	2.438	-2.851
C18	1.250	-3.537
C19	-1.250	-3.537
C20	-2.438	-2.851
C21	-3.688	-0.686
C22	-3.688	0.686
C23	-2.438	2.851
C24	-1.250	3.537
H25	1.244	4.621
H26	3.380	3.388
H27	4.625	1.233
H28	4.625	-1.233
H29	3.380	-3.388
H30	1.244	-4.621
H31	-1.244	-4.621
H32	-3.380	-3.388
H33	-4.625	-1.233
H34	-4.625	1.233
H35	-3.380	3.388
H36	-1.244	4.621

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		1.4285	2.4742	2.8570	2.4742	1.4285	1.4218	2.4684	3.7731	4.2788	3.7731	2.4684	2.4510	2.8226	3.7620	4.2511	4.9252	5.1203	5.1203	4.9252	4.2511	3.7620	2.8226	2.4510	3.4269	3.9073	4.6287	5.3358	5.8846	6.1767	6.1767	5.8846	5.3358	4.6287	3.9073	3.4269
C2	1.4285		1.4285	2.4742	2.8570	2.4742	2.4684	1.4218	2.4684	3.7731	4.2788	3.7731	2.8226	2.4510	2.4510	2.8226	3.7620	4.2511	4.9252	5.1203	5.1203	4.9252	4.2511	3.7620	3.9073	3.4269	3.4269	3.9073	4.6287	5.3358	5.8846	6.1767	6.1767	5.8846	5.3358	4.6287
C3	2.4742	1.4285		1.4285	2.4742	2.8570	3.7731	2.4684	1.4218	2.4684	3.7731	4.2788	4.2511	3.7620	2.8226	2.4510	2.4510	2.8226	3.7620	4.2511	4.9252	5.1203	5.1203	4.9252	5.3358	4.6287	3.9073	3.4269	3.4269	3.9073	4.6287	5.3358	5.8846	6.1767	6.1767	5.8846
C4	2.8570	2.4742	1.4285		1.4285	2.4742	4.2788	3.7731	2.4684	1.4218	2.4684	3.7731	5.1203	4.9252	4.2511	3.7620	2.8226	2.4510	2.4510	2.8226	3.7620	4.2511	4.9252	5.1203	6.1767	5.8846	5.3358	4.6287	3.9073	3.4269	3.4269	3.9073	4.6287	5.3358	5.8846	6.1767
C5	2.4742	2.8570	2.4742	1.4285		1.4285	3.7731	4.2788	3.7731	2.4684	1.4218	2.4684	4.9252	5.1203	5.1203	4.9252	4.2511	3.7620	2.8226	2.4510	2.4510	2.8226	3.7620	4.2511	5.8846	6.1767	6.1767	5.8846	5.3358	4.6287	3.9073	3.4269	3.4269	3.9073	4.6287	5.3358
C6	1.4285	2.4742	2.8570	2.4742	1.4285		2.4684	3.7731	4.2788	3.7731	2.4684	1.4218	3.7620	4.2511	4.9252	5.1203	5.1203	4.9252	4.2511	3.7620	2.8226	2.4510	2.4510	2.8226	4.6287	5.3358	5.8846	6.1767	6.1767	5.8846	5.3358	4.6287	3.9073	3.4269	3.4269	3.9073
C7	1.4218	2.4684	3.7731	4.2788	3.7731	2.4684		2.8503	4.9369	5.7006	4.9369	2.8503	1.4261	2.4380	4.2762	5.1094	6.2006	6.5083	6.5083	6.2006	5.1094	4.2762	2.4380	1.4261	2.1647	3.4227	4.8992	6.1693	7.0956	7.5747	7.5747	7.0956	6.1693	4.8992	3.4227	2.1647
C8	2.4684	1.4218	2.4684	3.7731	4.2788	3.7731	2.8503		2.8503	4.9369	5.7006	4.9369	2.4380	1.4261	1.4261	2.4380	4.2762	5.1094	6.2006	6.5083	6.5083	6.2006	5.1094	4.2762	3.4227	2.1647	2.1647	3.4227	4.8992	6.1693	7.0956	7.5747	7.5747	7.0956	6.1693	4.8992
C9	3.7731	2.4684	1.4218	2.4684	3.7731	4.2788	4.9369	2.8503		2.8503	4.9369	5.7006	5.1094	4.2762	2.4380	1.4261	1.4261	2.4380	4.2762	5.1094	6.2006	6.5083	6.5083	6.2006	6.1693	4.8992	3.4227	2.1647	2.1647	3.4227	4.8992	6.1693	7.0956	7.5747	7.5747	7.0956
C10	4.2788	3.7731	2.4684	1.4218	2.4684	3.7731	5.7006	4.9369	2.8503		2.8503	4.9369	6.5083	6.2006	5.1094	4.2762	2.4380	1.4261	1.4261	2.4380	4.2762	5.1094	6.2006	6.5083	7.5747	7.0956	6.1693	4.8992	3.4227	2.1647	2.1647	3.4227	4.8992	6.1693	7.0956	7.5747
C11	3.7731	4.2788	3.7731	2.4684	1.4218	2.4684	4.9369	5.7006	4.9369	2.8503		2.8503	6.2006	6.5083	6.5083	6.2006	5.1094	4.2762	2.4380	1.4261	1.4261	2.4380	4.2762	5.1094	7.0956	7.5747	7.5747	7.0956	6.1693	4.8992	3.4227	2.1647	2.1647	3.4227	4.8992	6.1693
C12	2.4684	3.7731	4.2788	3.7731	2.4684	1.4218	2.8503	4.9369	5.7006	4.9369	2.8503		4.2762	5.1094	6.2006	6.5083	6.5083	6.2006	5.1094	4.2762	2.4380	1.4261	1.4261	2.4380	4.8992	6.1693	7.0956	7.5747	7.5747	7.0956	6.1693	4.8992	3.4227	2.1647	2.1647	3.4227
C13	2.4510	2.8226	4.2511	5.1203	4.9252	3.7620	1.4261	2.4380	5.1094	6.5083	6.2006	4.2762		1.3719	3.7512	4.8761	6.4973	7.0737	7.5025	7.3760	6.4973	5.7018	3.7512	2.4999	1.0846	2.1353	4.0860	5.8429	7.2455	8.1584	8.5312	8.3305	7.5671	6.3101	4.6324	2.7200
C14	2.8226	2.4510	3.7620	4.9252	5.1203	4.2511	2.4380	1.4261	4.2762	6.2006	6.5083	5.1094	1.3719		2.4999	3.7512	5.7018	6.4973	7.3760	7.5025	7.0737	6.4973	4.8761	3.7512	2.1353	1.0846	2.7200	4.6324	6.3101	7.5671	8.3305	8.5312	8.1584	7.2456	5.8429	4.0860
C15	3.7620	2.4510	2.8226	4.2511	5.1203	4.9252	4.2762	1.4261	2.4380	5.1094	6.5083	6.2006	3.7512	2.4999		1.3719	3.7512	4.8761	6.4973	7.0737	7.5025	7.3760	6.4973	5.7018	4.6324	2.7200	1.0846	2.1353	4.0860	5.8429	7.2455	8.1584	8.5312	8.3305	7.5671	6.3101
C16	4.2511	2.8226	2.4510	3.7620	4.9252	5.1203	5.1094	2.4380	1.4261	4.2762	6.2006	6.5083	4.8761	3.7512	1.3719		2.4999	3.7512	5.7018	6.4973	7.3760	7.5025	7.0737	6.4973	5.8429	4.0860	2.1353	1.0846	2.7200	4.6324	6.3101	7.5671	8.3305	8.5312	8.1584	7.2455
C17	4.9252	3.7620	2.4510	2.8226	4.2511	5.1203	6.2006	4.2762	1.4261	2.4380	5.1094	6.5083	6.4973	5.7018	3.7512	2.4999		1.3719	3.7512	4.8761	6.4973	7.0737	7.5025	7.3760	7.5671	6.3101	4.6324	2.7200	1.0846	2.1353	4.0860	5.8429	7.2456	8.1584	8.5312	8.3305
C18	5.1203	4.2511	2.8226	2.4510	3.7620	4.9252	6.5083	5.1094	2.4380	1.4261	4.2762	6.2006	7.0737	6.4973	4.8761	3.7512	1.3719		2.4999	3.7512	5.7018	6.4973	7.3760	7.5025	8.1584	7.2455	5.8429	4.0860	2.1353	1.0846	2.7200	4.6324	6.3101	7.5671	8.3305	8.5312
C19	5.1203	4.9252	3.7620	2.4510	2.8226	4.2511	6.5083	6.2006	4.2762	1.4261	2.4380	5.1094	7.5025	7.3760	6.4973	5.7018	3.7512	2.4999		1.3719	3.7512	4.8761	6.4973	7.0737	8.5312	8.3305	7.5671	6.3101	4.6324	2.7200	1.0846	2.1353	4.0860	5.8429	7.2455	8.1584
C20	4.9252	5.1203	4.2511	2.8226	2.4510	3.7620	6.2006	6.5083	5.1094	2.4380	1.4261	4.2762	7.3760	7.5025	7.0737	6.4973	4.8761	3.7512	1.3719		2.4999	3.7512	5.7018	6.4973	8.3305	8.5312	8.1584	7.2456	5.8429	4.0860	2.1353	1.0846	2.7200	4.6324	6.3101	7.5671
C21	4.2511	5.1203	4.9252	3.7620	2.4510	2.8226	5.1094	6.5083	6.2006	4.2762	1.4261	2.4380	6.4973	7.0737	7.5025	7.3760	6.4973	5.7018	3.7512	2.4999		1.3719	3.7512	4.8761	7.2455	8.1584	8.5312	8.3305	7.5671	6.3101	4.6324	2.7200	1.0846	2.1353	4.0860	5.8429
C22	3.7620	4.9252	5.1203	4.2511	2.8226	2.4510	4.2762	6.2006	6.5083	5.1094	2.4380	1.4261	5.7018	6.4973	7.3760	7.5025	7.0737	6.4973	4.8761	3.7512	1.3719		2.4999	3.7512	6.3101	7.5671	8.3305	8.5312	8.1584	7.2455	5.8429	4.0860	2.1353	1.0846	2.7200	4.6324
C23	2.8226	4.2511	5.1203	4.9252	3.7620	2.4510	2.4380	5.1094	6.5083	6.2006	4.2762	1.4261	3.7512	4.8761	6.4973	7.0737	7.5025	7.3760	6.4973	5.7018	3.7512	2.4999		1.3719	4.0860	5.8429	7.2456	8.1584	8.5312	8.3305	7.5671	6.3101	4.6324	2.7200	1.0846	2.1353
C24	2.4510	3.7620	4.9252	5.1203	4.2511	2.8226	1.4261	4.2762	6.2006	6.5083	5.1094	2.4380	2.4999	3.7512	5.7018	6.4973	7.3760	7.5025	7.0737	6.4973	4.8761	3.7512	1.3719		2.7200	4.6324	6.3101	7.5671	8.3305	8.5312	8.1584	7.2455	5.8429	4.0860	2.1353	1.0846
H25	3.4269	3.9073	5.3358	6.1767	5.8846	4.6287	2.1647	3.4227	6.1693	7.5747	7.0956	4.8992	1.0846	2.1353	4.6324	5.8429	7.5671	8.1584	8.5312	8.3305	7.2455	6.3101	4.0860	2.7200		2.4660	4.7861	6.7602	8.2898	9.2430	9.5722	9.2491	8.2898	6.7770	4.7861	2.4889
H26	3.9073	3.4269	4.6287	5.8846	6.1767	5.3358	3.4227	2.1647	4.8992	7.0956	7.5747	6.1693	2.1353	1.0846	2.7200	4.0860	6.3101	7.2455	8.3305	8.5312	8.1584	7.5671	5.8429	4.6324	2.4660		2.4889	4.7861	6.7770	8.2898	9.2491	9.5722	9.2430	8.2898	6.7602	4.7861
H27	4.6287	3.4269	3.9073	5.3358	6.1767	5.8846	4.8992	2.1647	3.4227	6.1693	7.5747	7.0956	4.0860	2.7200	1.0846	2.1353	4.6324	5.8429	7.5671	8.1584	8.5312	8.3305	7.2456	6.3101	4.7861	2.4889		2.4660	4.7861	6.7602	8.2898	9.2430	9.5722	9.2491	8.2898	6.7770
H28	5.3358	3.9073	3.4269	4.6287	5.8846	6.1767	6.1693	3.4227	2.1647	4.8992	7.0956	7.5747	5.8429	4.6324	2.1353	1.0846	2.7200	4.0860	6.3101	7.2456	8.3305	8.5312	8.1584	7.5671	6.7602	4.7861	2.4660		2.4889	4.7861	6.7770	8.2898	9.2491	9.5722	9.2430	8.2898
H29	5.8846	4.6287	3.4269	3.9073	5.3358	6.1767	7.0956	4.8992	2.1647	3.4227	6.1693	7.5747	7.2455	6.3101	4.0860	2.7200	1.0846	2.1353	4.6324	5.8429	7.5671	8.1584	8.5312	8.3305	8.2898	6.7770	4.7861	2.4889		2.4660	4.7861	6.7602	8.2898	9.2430	9.5722	9.2491
H30	6.1767	5.3358	3.9073	3.4269	4.6287	5.8846	7.5747	6.1693	3.4227	2.1647	4.8992	7.0956	8.1584	7.5671	5.8429	4.6324	2.1353	1.0846	2.7200	4.0860	6.3101	7.2455	8.3305	8.5312	9.2430	8.2898	6.7602	4.7861	2.4660		2.4889	4.7861	6.7770	8.2898	9.2491	9.5722
H31	6.1767	5.8846	4.6287	3.4269	3.9073	5.3358	7.5747	7.0956	4.8992	2.1647	3.4227	6.1693	8.5312	8.3305	7.2455	6.3101	4.0860	2.7200	1.0846	2.1353	4.6324	5.8429	7.5671	8.1584	9.5722	9.2491	8.2898	6.7770	4.7861	2.4889		2.4660	4.7861	6.7602	8.2898	9.2430
H32	5.8846	6.1767	5.3358	3.9073	3.4269	4.6287	7.0956	7.5747	6.1693	3.4227	2.1647	4.8992	8.3305	8.5312	8.1584	7.5671	5.8429	4.6324	2.1353	1.0846	2.7200	4.0860	6.3101	7.2455	9.2491	9.5722	9.2430	8.2898	6.7602	4.7861	2.4660		2.4889	4.7861	6.7770	8.2898
H33	5.3358	6.1767	5.8846	4.6287	3.4269	3.9073	6.1693	7.5747	7.0956	4.8992	2.1647	3.4227	7.5671	8.1584	8.5312	8.3305	7.2456	6.3101	4.0860	2.7200	1.0846	2.1353	4.6324	5.8429	8.2898	9.2430	9.5722	9.2491	8.2898	6.7770	4.7861	2.4889		2.4660	4.7861	6.7602
H34	4.6287	5.8846	6.1767	5.3358	3.9073	3.4269	4.8992	7.0956	7.5747	6.1693	3.4227	2.1647	6.3101	7.2456	8.3305	8.5312	8.1584	7.5671	5.8429	4.6324	2.1353	1.0846	2.7200	4.0860	6.7770	8.2898	9.2491	9.5722	9.2430	8.2898	6.7602	4.7861	2.4660		2.4889	4.7861
H35	3.9073	5.3358	6.1767	5.8846	4.6287	3.4269	3.4227	6.1693	7.5747	7.0956	4.8992	2.1647	4.6324	5.8429	7.5671	8.1584	8.5312	8.3305	7.2455	6.3101	4.0860	2.7200	1.0846	2.1353	4.7861	6.7602	8.2898	9.2430	9.5722	9.2491	8.2898	6.7770	4.7861	2.4889		2.4660
H36	3.4269	4.6287	5.8846	6.1767	5.3358	3.9073	2.1647	4.8992	7.0956	7.5747	6.1693	3.4227	2.7200	4.0860	6.3101	7.2455	8.3305	8.5312	8.1584	7.5671	5.8429	4.6324	2.1353	1.0846	2.4889	4.7861	6.7770	8.2898	9.2491	9.5722	9.2430	8.2898	6.7602	4.7861	2.4660

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	118.779	C1	C7	C24	118.779
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.779	C2	C8	C15	118.779
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.779
C3	C9	C17	118.779	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.779	C4	C10	C19	118.779
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.779	C5	C11	C21	118.779
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.779	C6	C12	C23	118.779
C7	C13	C14	121.221	C7	C13	H25	118.489
C7	C24	C23	121.221	C7	C24	H36	118.489
C8	C14	C13	121.221	C8	C14	H26	118.489
C8	C15	C16	121.221	C8	C15	H27	118.489
C9	C16	C15	121.221	C9	C16	H28	118.489
C9	C17	C18	121.221	C9	C17	H29	118.489
C10	C18	C17	121.221	C10	C18	H30	118.489
C10	C19	C20	121.221	C10	C19	H31	118.489
C11	C20	C19	121.221	C11	C20	H32	118.489
C11	C21	C22	121.221	C11	C21	H33	118.489
C12	C22	C21	121.221	C12	C22	H34	118.489
C12	C23	C24	121.221	C12	C23	H35	118.489
C13	C7	C24	122.441	C13	C14	H26	120.290
C14	C8	C15	122.441	C14	C13	H25	120.290
C15	C16	H28	120.290	C16	C9	C17	122.441
C16	C15	H27	120.290	C17	C18	H30	120.290
C18	C10	C19	122.441	C18	C17	H29	120.290
C19	C20	H32	120.290	C20	C11	C21	122.441
C20	C19	H31	120.290	C21	C22	H34	120.290
C22	C12	C23	122.441	C22	C21	H33	120.290
C23	C24	H36	120.290	C24	C23	H35	120.290

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.007
2	C	-0.007
3	C	-0.007
4	C	-0.007
5	C	-0.007
6	C	-0.007
7	C	-0.005
8	C	-0.005
9	C	-0.005
10	C	-0.005
11	C	-0.005
12	C	-0.005
13	C	-0.180
14	C	-0.180
15	C	-0.180
16	C	-0.180
17	C	-0.180
18	C	-0.180
19	C	-0.180
20	C	-0.180
21	C	-0.180
22	C	-0.180
23	C	-0.180
24	C	-0.180
25	H	0.186
26	H	0.186
27	H	0.186
28	H	0.186
29	H	0.186
30	H	0.186
31	H	0.186
32	H	0.186
33	H	0.186
34	H	0.186
35	H	0.186
36	H	0.186

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-114.084	0.000	0.000
y	0.000	-114.084	0.000
z	0.000	0.000	-147.656

Traceless
	x	y	z
x	16.786	0.000	0.000
y	0.000	16.786	0.000
z	0.000	0.000	-33.572

Polar
3z²-r²	-67.143
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	51.837	0.000	0.000
y	0.000	51.838	0.000
z	0.000	0.000	7.597

<r²> (average value of r²) Å²

<r²>	1732.227
(<r²>)^1/2	41.620

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: B3LYP/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)