CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-921.916726
Energy at 298.15K	-921.928872
HF Energy	-921.916726
Nuclear repulsion energy	1830.293833

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3195	3070	0.00
2	A_1g	1653	1588	0.00
3	A_1g	1387	1333	0.00
4	A_1g	1251	1202	0.00
5	A_1g	1054	1013	0.00
6	A_1g	487	468	0.00
7	A_1u	957	919	0.00
8	A_1u	530	509	0.00
9	A_2g	3173	3049	0.00
10	A_2g	1584	1522	0.00
11	A_2g	1259	1209	0.00
12	A_2g	937	900	0.00
13	A_2g	644	618	0.00
14	A_2u	879	844	136.09
15	A_2u	569	547	21.40
16	A_2u	131	126	3.88
17	B_1g	782	751	0.00
18	B_1g	168	161	0.00
19	B_1u	3177	3052	0.00
20	B_1u	1593	1530	0.00
21	B_1u	1453	1396	0.00
22	B_1u	1181	1135	0.00
23	B_1u	681	655	0.00
24	B_1u	564	542	0.00
25	B_2g	981	943	0.00
26	B_2g	794	763	0.00
27	B_2g	639	614	0.00
28	B_2g	231	222	0.00
29	B_2u	3191	3066	0.00
30	B_2u	1533	1473	0.00
31	B_2u	1386	1332	0.00
32	B_2u	1223	1175	0.00
33	B_2u	1167	1122	0.00
34	B_2u	481	462	0.00
35	E_1g	964	926	0.00
35	E_1g	964	926	0.00
36	E_1g	859	825	0.00
36	E_1g	859	825	0.00
37	E_1g	674	648	0.00
37	E_1g	674	648	0.00
38	E_1g	459	441	0.00
38	E_1g	459	441	0.00
39	E_1g	303	291	0.00
39	E_1g	303	291	0.00
40	E_1u	3194	3069	109.32
40	E_1u	3194	3069	109.33
41	E_1u	3174	3050	5.80
41	E_1u	3174	3050	5.80
42	E_1u	1667	1602	11.25
42	E_1u	1667	1602	11.25
43	E_1u	1545	1484	1.71
43	E_1u	1545	1484	1.71
44	E_1u	1438	1382	0.73
44	E_1u	1438	1382	0.73
45	E_1u	1344	1291	23.07
45	E_1u	1344	1291	23.07
46	E_1u	1243	1194	0.93
46	E_1u	1243	1194	0.93
47	E_1u	1163	1118	7.38
47	E_1u	1163	1118	7.38
48	E_1u	826	794	0.06
48	E_1u	826	794	0.06
49	E_1u	784	754	6.44
49	E_1u	784	754	6.44
50	E_1u	385	370	3.20
50	E_1u	385	370	3.20
51	E_2g	3192	3067	0.00
51	E_2g	3192	3067	0.00
52	E_2g	3176	3051	0.00
52	E_2g	3176	3051	0.00
53	E_2g	1666	1601	0.00
53	E_2g	1666	1601	0.00
54	E_2g	1491	1433	0.00
54	E_2g	1491	1433	0.00
55	E_2g	1477	1419	0.00
55	E_2g	1477	1419	0.00
56	E_2g	1434	1377	0.00
56	E_2g	1434	1377	0.00
57	E_2g	1257	1208	0.00
57	E_2g	1257	1208	0.00
58	E_2g	1187	1140	0.00
58	E_2g	1187	1140	0.00
59	E_2g	1012	972	0.00
59	E_2g	1012	972	0.00
60	E_2g	691	664	0.00
60	E_2g	691	664	0.00
61	E_2g	497	478	0.00
61	E_2g	497	478	0.00
62	E_2g	370	356	0.00
62	E_2g	370	356	0.00
63	E_2u	974	936	0.00
63	E_2u	974	936	0.00
64	E_2u	821	789	0.00
64	E_2u	821	789	0.00
65	E_2u	776	745	0.00
65	E_2u	776	745	0.00
66	E_2u	558	536	0.00
66	E_2u	558	536	0.00
67	E_2u	306	294	0.00
67	E_2u	306	294	0.00
68	E_2u	91	87	0.00
68	E_2u	91	87	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61455.6 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 59046.6 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/6-31G**

A	B	C
0.01112	0.01112	0.00556

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.427
C2	1.236	0.714
C3	1.236	-0.714
C4	0.000	-1.427
C5	-1.236	-0.714
C6	-1.236	0.714
C7	0.000	2.849
C8	2.467	1.424
C9	2.467	-1.424
C10	0.000	-2.849
C11	-2.467	-1.424
C12	-2.467	1.424
C13	1.248	3.534
C14	2.437	2.848
C15	3.685	0.686
C16	3.685	-0.686
C17	2.437	-2.848
C18	1.248	-3.534
C19	-1.248	-3.534
C20	-2.437	-2.848
C21	-3.685	-0.686
C22	-3.685	0.686
C23	-2.437	2.848
C24	-1.248	3.534
H25	1.245	4.621
H26	3.379	3.389
H27	4.624	1.232
H28	4.624	-1.232
H29	3.379	-3.389
H30	1.245	-4.621
H31	-1.245	-4.621
H32	-3.379	-3.389
H33	-4.624	-1.232
H34	-4.624	1.232
H35	-3.379	3.389
H36	-1.245	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		1.4274	2.4724	2.8549	2.4724	1.4274	1.4214	2.4671	3.7709	4.2762	3.7709	2.4671	2.4487	2.8204	3.7586	4.2479	4.9211	5.1162	5.1162	4.9211	4.2479	3.7586	2.8204	2.4487	3.4277	3.9072	4.6286	5.3347	5.8836	6.1752	6.1752	5.8836	5.3347	4.6286	3.9072	3.4277
C2	1.4274		1.4274	2.4724	2.8549	2.4724	2.4671	1.4214	2.4671	3.7709	4.2762	3.7709	2.8204	2.4487	2.4487	2.8204	3.7586	4.2479	4.9211	5.1162	5.1162	4.9211	4.2479	3.7586	3.9072	3.4277	3.4277	3.9072	4.6286	5.3347	5.8836	6.1752	6.1752	5.8836	5.3347	4.6286
C3	2.4724	1.4274		1.4274	2.4724	2.8549	3.7709	2.4671	1.4214	2.4671	3.7709	4.2762	4.2479	3.7586	2.8204	2.4487	2.4487	2.8204	3.7586	4.2479	4.9211	5.1162	5.1162	4.9211	5.3347	4.6286	3.9072	3.4277	3.4277	3.9072	4.6286	5.3347	5.8836	6.1752	6.1752	5.8836
C4	2.8549	2.4724	1.4274		1.4274	2.4724	4.2762	3.7709	2.4671	1.4214	2.4671	3.7709	5.1162	4.9211	4.2479	3.7586	2.8204	2.4487	2.4487	2.8204	3.7586	4.2479	4.9211	5.1162	6.1752	5.8836	5.3347	4.6286	3.9072	3.4277	3.4277	3.9072	4.6286	5.3347	5.8836	6.1752
C5	2.4724	2.8549	2.4724	1.4274		1.4274	3.7709	4.2762	3.7709	2.4671	1.4214	2.4671	4.9211	5.1162	5.1162	4.9211	4.2479	3.7586	2.8204	2.4487	2.4487	2.8204	3.7586	4.2479	5.8836	6.1752	6.1752	5.8836	5.3347	4.6286	3.9072	3.4277	3.4277	3.9072	4.6286	5.3347
C6	1.4274	2.4724	2.8549	2.4724	1.4274		2.4671	3.7709	4.2762	3.7709	2.4671	1.4214	3.7586	4.2479	4.9211	5.1162	5.1162	4.9211	4.2479	3.7586	2.8204	2.4487	2.4487	2.8204	4.6286	5.3347	5.8836	6.1752	6.1752	5.8836	5.3347	4.6286	3.9072	3.4277	3.4277	3.9072
C7	1.4214	2.4671	3.7709	4.2762	3.7709	2.4671		2.8488	4.9343	5.6976	4.9343	2.8488	1.4240	2.4365	4.2726	5.1062	6.1961	6.5039	6.5039	6.1961	5.1062	4.2726	2.4365	1.4240	2.1659	3.4221	4.8990	6.1676	7.0942	7.5728	7.5728	7.0942	6.1676	4.8990	3.4221	2.1659
C8	2.4671	1.4214	2.4671	3.7709	4.2762	3.7709	2.8488		2.8488	4.9343	5.6976	4.9343	2.4365	1.4240	1.4240	2.4365	4.2726	5.1062	6.1961	6.5039	6.5039	6.1961	5.1062	4.2726	3.4221	2.1659	2.1659	3.4221	4.8990	6.1676	7.0942	7.5728	7.5728	7.0942	6.1676	4.8990
C9	3.7709	2.4671	1.4214	2.4671	3.7709	4.2762	4.9343	2.8488		2.8488	4.9343	5.6976	5.1062	4.2726	2.4365	1.4240	1.4240	2.4365	4.2726	5.1062	6.1961	6.5039	6.5039	6.1961	6.1676	4.8990	3.4221	2.1659	2.1659	3.4221	4.8990	6.1676	7.0942	7.5728	7.5728	7.0942
C10	4.2762	3.7709	2.4671	1.4214	2.4671	3.7709	5.6976	4.9343	2.8488		2.8488	4.9343	6.5039	6.1961	5.1062	4.2726	2.4365	1.4240	1.4240	2.4365	4.2726	5.1062	6.1961	6.5039	7.5728	7.0942	6.1676	4.8990	3.4221	2.1659	2.1659	3.4221	4.8990	6.1676	7.0942	7.5728
C11	3.7709	4.2762	3.7709	2.4671	1.4214	2.4671	4.9343	5.6976	4.9343	2.8488		2.8488	6.1961	6.5039	6.5039	6.1961	5.1062	4.2726	2.4365	1.4240	1.4240	2.4365	4.2726	5.1062	7.0942	7.5728	7.5728	7.0942	6.1676	4.8990	3.4221	2.1659	2.1659	3.4221	4.8990	6.1676
C12	2.4671	3.7709	4.2762	3.7709	2.4671	1.4214	2.8488	4.9343	5.6976	4.9343	2.8488		4.2726	5.1062	6.1961	6.5039	6.5039	6.1961	5.1062	4.2726	2.4365	1.4240	1.4240	2.4365	4.8990	6.1676	7.0942	7.5728	7.5728	7.0942	6.1676	4.8990	3.4221	2.1659	2.1659	3.4221
C13	2.4487	2.8204	4.2479	5.1162	4.9211	3.7586	1.4240	2.4365	5.1062	6.5039	6.1961	4.2726		1.3721	3.7481	4.8730	6.4919	7.0683	7.4962	7.3696	6.4919	5.6962	3.7481	2.4965	1.0868	2.1359	4.0864	5.8408	7.2436	8.1551	8.5278	8.3272	7.5634	6.3079	4.6297	2.7201
C14	2.8204	2.4487	3.7586	4.9211	5.1162	4.2479	2.4365	1.4240	4.2726	6.1961	6.5039	5.1062	1.3721		2.4965	3.7481	5.6962	6.4919	7.3696	7.4962	7.0683	6.4919	4.8731	3.7481	2.1359	1.0868	2.7201	4.6297	6.3079	7.5634	8.3272	8.5278	8.1551	7.2436	5.8408	4.0864
C15	3.7586	2.4487	2.8204	4.2479	5.1162	4.9211	4.2726	1.4240	2.4365	5.1062	6.5039	6.1961	3.7481	2.4965		1.3721	3.7481	4.8730	6.4919	7.0683	7.4962	7.3696	6.4919	5.6962	4.6297	2.7201	1.0868	2.1359	4.0864	5.8408	7.2436	8.1551	8.5278	8.3272	7.5634	6.3079
C16	4.2479	2.8204	2.4487	3.7586	4.9211	5.1162	5.1062	2.4365	1.4240	4.2726	6.1961	6.5039	4.8730	3.7481	1.3721		2.4965	3.7481	5.6962	6.4919	7.3696	7.4962	7.0683	6.4919	5.8408	4.0864	2.1359	1.0868	2.7201	4.6297	6.3079	7.5634	8.3272	8.5278	8.1551	7.2436
C17	4.9211	3.7586	2.4487	2.8204	4.2479	5.1162	6.1961	4.2726	1.4240	2.4365	5.1062	6.5039	6.4919	5.6962	3.7481	2.4965		1.3721	3.7481	4.8731	6.4919	7.0683	7.4962	7.3696	7.5634	6.3079	4.6297	2.7201	1.0868	2.1359	4.0864	5.8408	7.2436	8.1551	8.5278	8.3272
C18	5.1162	4.2479	2.8204	2.4487	3.7586	4.9211	6.5039	5.1062	2.4365	1.4240	4.2726	6.1961	7.0683	6.4919	4.8730	3.7481	1.3721		2.4965	3.7481	5.6962	6.4919	7.3696	7.4962	8.1551	7.2436	5.8408	4.0864	2.1359	1.0868	2.7201	4.6297	6.3079	7.5634	8.3272	8.5278
C19	5.1162	4.9211	3.7586	2.4487	2.8204	4.2479	6.5039	6.1961	4.2726	1.4240	2.4365	5.1062	7.4962	7.3696	6.4919	5.6962	3.7481	2.4965		1.3721	3.7481	4.8730	6.4919	7.0683	8.5278	8.3272	7.5634	6.3079	4.6297	2.7201	1.0868	2.1359	4.0864	5.8408	7.2436	8.1551
C20	4.9211	5.1162	4.2479	2.8204	2.4487	3.7586	6.1961	6.5039	5.1062	2.4365	1.4240	4.2726	7.3696	7.4962	7.0683	6.4919	4.8731	3.7481	1.3721		2.4965	3.7481	5.6962	6.4919	8.3272	8.5278	8.1551	7.2436	5.8408	4.0864	2.1359	1.0868	2.7201	4.6297	6.3079	7.5634
C21	4.2479	5.1162	4.9211	3.7586	2.4487	2.8204	5.1062	6.5039	6.1961	4.2726	1.4240	2.4365	6.4919	7.0683	7.4962	7.3696	6.4919	5.6962	3.7481	2.4965		1.3721	3.7481	4.8730	7.2436	8.1551	8.5278	8.3272	7.5634	6.3079	4.6297	2.7201	1.0868	2.1359	4.0864	5.8408
C22	3.7586	4.9211	5.1162	4.2479	2.8204	2.4487	4.2726	6.1961	6.5039	5.1062	2.4365	1.4240	5.6962	6.4919	7.3696	7.4962	7.0683	6.4919	4.8730	3.7481	1.3721		2.4965	3.7481	6.3079	7.5634	8.3272	8.5278	8.1551	7.2436	5.8408	4.0864	2.1359	1.0868	2.7201	4.6297
C23	2.8204	4.2479	5.1162	4.9211	3.7586	2.4487	2.4365	5.1062	6.5039	6.1961	4.2726	1.4240	3.7481	4.8731	6.4919	7.0683	7.4962	7.3696	6.4919	5.6962	3.7481	2.4965		1.3721	4.0864	5.8408	7.2436	8.1551	8.5278	8.3272	7.5634	6.3079	4.6297	2.7201	1.0868	2.1359
C24	2.4487	3.7586	4.9211	5.1162	4.2479	2.8204	1.4240	4.2726	6.1961	6.5039	5.1062	2.4365	2.4965	3.7481	5.6962	6.4919	7.3696	7.4962	7.0683	6.4919	4.8730	3.7481	1.3721		2.7201	4.6297	6.3079	7.5634	8.3272	8.5278	8.1551	7.2436	5.8408	4.0864	2.1359	1.0868
H25	3.4277	3.9072	5.3347	6.1752	5.8836	4.6286	2.1659	3.4221	6.1676	7.5728	7.0942	4.8990	1.0868	2.1359	4.6297	5.8408	7.5634	8.1551	8.5278	8.3272	7.2436	6.3079	4.0864	2.7201		2.4640	4.7858	6.7584	8.2892	9.2418	9.5716	9.2490	8.2892	6.7778	4.7858	2.4906
H26	3.9072	3.4277	4.6286	5.8836	6.1752	5.3347	3.4221	2.1659	4.8990	7.0942	7.5728	6.1676	2.1359	1.0868	2.7201	4.0864	6.3079	7.2436	8.3272	8.5278	8.1551	7.5634	5.8408	4.6297	2.4640		2.4906	4.7858	6.7778	8.2892	9.2490	9.5716	9.2418	8.2892	6.7584	4.7858
H27	4.6286	3.4277	3.9072	5.3347	6.1752	5.8836	4.8990	2.1659	3.4221	6.1676	7.5728	7.0942	4.0864	2.7201	1.0868	2.1359	4.6297	5.8408	7.5634	8.1551	8.5278	8.3272	7.2436	6.3079	4.7858	2.4906		2.4640	4.7858	6.7584	8.2892	9.2418	9.5716	9.2490	8.2892	6.7778
H28	5.3347	3.9072	3.4277	4.6286	5.8836	6.1752	6.1676	3.4221	2.1659	4.8990	7.0942	7.5728	5.8408	4.6297	2.1359	1.0868	2.7201	4.0864	6.3079	7.2436	8.3272	8.5278	8.1551	7.5634	6.7584	4.7858	2.4640		2.4906	4.7858	6.7778	8.2892	9.2490	9.5716	9.2418	8.2892
H29	5.8836	4.6286	3.4277	3.9072	5.3347	6.1752	7.0942	4.8990	2.1659	3.4221	6.1676	7.5728	7.2436	6.3079	4.0864	2.7201	1.0868	2.1359	4.6297	5.8408	7.5634	8.1551	8.5278	8.3272	8.2892	6.7778	4.7858	2.4906		2.4640	4.7858	6.7584	8.2892	9.2418	9.5716	9.2490
H30	6.1752	5.3347	3.9072	3.4277	4.6286	5.8836	7.5728	6.1676	3.4221	2.1659	4.8990	7.0942	8.1551	7.5634	5.8408	4.6297	2.1359	1.0868	2.7201	4.0864	6.3079	7.2436	8.3272	8.5278	9.2418	8.2892	6.7584	4.7858	2.4640		2.4906	4.7858	6.7778	8.2892	9.2490	9.5716
H31	6.1752	5.8836	4.6286	3.4277	3.9072	5.3347	7.5728	7.0942	4.8990	2.1659	3.4221	6.1676	8.5278	8.3272	7.2436	6.3079	4.0864	2.7201	1.0868	2.1359	4.6297	5.8408	7.5634	8.1551	9.5716	9.2490	8.2892	6.7778	4.7858	2.4906		2.4640	4.7858	6.7584	8.2892	9.2418
H32	5.8836	6.1752	5.3347	3.9072	3.4277	4.6286	7.0942	7.5728	6.1676	3.4221	2.1659	4.8990	8.3272	8.5278	8.1551	7.5634	5.8408	4.6297	2.1359	1.0868	2.7201	4.0864	6.3079	7.2436	9.2490	9.5716	9.2418	8.2892	6.7584	4.7858	2.4640		2.4906	4.7858	6.7778	8.2892
H33	5.3347	6.1752	5.8836	4.6286	3.4277	3.9072	6.1676	7.5728	7.0942	4.8990	2.1659	3.4221	7.5634	8.1551	8.5278	8.3272	7.2436	6.3079	4.0864	2.7201	1.0868	2.1359	4.6297	5.8408	8.2892	9.2418	9.5716	9.2490	8.2892	6.7778	4.7858	2.4906		2.4640	4.7858	6.7584
H34	4.6286	5.8836	6.1752	5.3347	3.9072	3.4277	4.8990	7.0942	7.5728	6.1676	3.4221	2.1659	6.3079	7.2436	8.3272	8.5278	8.1551	7.5634	5.8408	4.6297	2.1359	1.0868	2.7201	4.0864	6.7778	8.2892	9.2490	9.5716	9.2418	8.2892	6.7584	4.7858	2.4640		2.4906	4.7858
H35	3.9072	5.3347	6.1752	5.8836	4.6286	3.4277	3.4221	6.1676	7.5728	7.0942	4.8990	2.1659	4.6297	5.8408	7.5634	8.1551	8.5278	8.3272	7.2436	6.3079	4.0864	2.7201	1.0868	2.1359	4.7858	6.7584	8.2892	9.2418	9.5716	9.2490	8.2892	6.7778	4.7858	2.4906		2.4640
H36	3.4277	4.6286	5.8836	6.1752	5.3347	3.9072	2.1659	4.8990	7.0942	7.5728	6.1676	3.4221	2.7201	4.0864	6.3079	7.2436	8.3272	8.5278	8.1551	7.5634	5.8408	4.6297	2.1359	1.0868	2.4906	4.7858	6.7778	8.2892	9.2490	9.5716	9.2418	8.2892	6.7584	4.7858	2.4640

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	118.768	C1	C7	C24	118.768
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.768	C2	C8	C15	118.768
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.768
C3	C9	C17	118.768	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.768	C4	C10	C19	118.768
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.768	C5	C11	C21	118.768
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.768	C6	C12	C23	118.768
C7	C13	C14	121.232	C7	C13	H25	118.611
C7	C24	C23	121.232	C7	C24	H36	118.611
C8	C14	C13	121.232	C8	C14	H26	118.611
C8	C15	C16	121.232	C8	C15	H27	118.611
C9	C16	C15	121.232	C9	C16	H28	118.611
C9	C17	C18	121.232	C9	C17	H29	118.611
C10	C18	C17	121.232	C10	C18	H30	118.611
C10	C19	C20	121.232	C10	C19	H31	118.611
C11	C20	C19	121.232	C11	C20	H32	118.611
C11	C21	C22	121.232	C11	C21	H33	118.611
C12	C22	C21	121.232	C12	C22	H34	118.611
C12	C23	C24	121.232	C12	C23	H35	118.611
C13	C7	C24	122.463	C13	C14	H26	120.157
C14	C8	C15	122.463	C14	C13	H25	120.157
C15	C16	H28	120.157	C16	C9	C17	122.463
C16	C15	H27	120.157	C17	C18	H30	120.157
C18	C10	C19	122.463	C18	C17	H29	120.157
C19	C20	H32	120.157	C20	C11	C21	122.463
C20	C19	H31	120.157	C21	C22	H34	120.157
C22	C12	C23	122.463	C22	C21	H33	120.157
C23	C24	H36	120.157	C24	C23	H35	120.157

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.016
2	C	0.016
3	C	0.016
4	C	0.016
5	C	0.016
6	C	0.016
7	C	0.100
8	C	0.100
9	C	0.100
10	C	0.100
11	C	0.100
12	C	0.100
13	C	-0.143
14	C	-0.143
15	C	-0.143
16	C	-0.143
17	C	-0.143
18	C	-0.143
19	C	-0.143
20	C	-0.143
21	C	-0.143
22	C	-0.143
23	C	-0.143
24	C	-0.143
25	H	0.085
26	H	0.085
27	H	0.085
28	H	0.085
29	H	0.085
30	H	0.085
31	H	0.085
32	H	0.085
33	H	0.085
34	H	0.085
35	H	0.085
36	H	0.085

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-116.662	0.000	0.000
y	0.000	-116.662	0.000
z	0.000	0.000	-141.316

Traceless
	x	y	z
x	12.327	0.000	0.000
y	0.000	12.327	0.000
z	0.000	0.000	-24.654

Polar
3z²-r²	-49.308
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	54.179	0.000	0.000
y	0.000	54.179	0.000
z	0.000	0.000	10.399

<r²> (average value of r²) Å²

<r²>	1729.842
(<r²>)^1/2	41.591

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)