CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-138.411511
Energy at 298.15K	-138.425122
HF Energy	-138.411511
Nuclear repulsion energy	860.908559

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 HF/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3400	3065	0.00
2	A_1g	1781	1606	0.00
3	A_1g	1499	1351	0.00
4	A_1g	1349	1216	0.00
5	A_1g	1113	1003	0.00
6	A_1g	505	455	0.00
7	A_1u	1130	1018	0.00
8	A_1u	580	523	0.00
9	A_2g	3368	3036	0.00
10	A_2g	1701	1533	0.00
11	A_2g	1358	1224	0.00
12	A_2g	966	871	0.00
13	A_2g	633	571	0.00
14	A_2u	1032	930	284.98
15	A_2u	622	561	63.00
16	A_2u	144	130	10.99
17	B_1g	911	821	0.00
18	B_1g	185	167	0.00
19	B_1u	3371	3039	0.00
20	B_1u	1746	1574	0.00
21	B_1u	1568	1414	0.00
22	B_1u	1254	1130	0.00
23	B_1u	720	649	0.00
24	B_1u	589	531	0.00
25	B_2g	1157	1043	0.00
26	B_2g	767	691	0.00
27	B_2g	682	615	0.00
28	B_2g	253	228	0.00
29	B_2u	3395	3060	0.00
30	B_2u	1689	1522	0.00
31	B_2u	1466	1321	0.00
32	B_2u	1279	1153	0.00
33	B_2u	1183	1067	0.00
34	B_2u	511	460	0.00
35	E_1g	1140	1027	0.00
35	E_1g	1140	1027	0.00
36	E_1g	1005	906	0.00
36	E_1g	1005	906	0.00
37	E_1g	747	674	0.00
37	E_1g	747	674	0.00
38	E_1g	511	460	0.00
38	E_1g	511	460	0.00
39	E_1g	343	309	0.00
39	E_1g	343	309	0.00
40	E_1u	3398	3063	166.92
40	E_1u	3398	3063	166.92
41	E_1u	3369	3037	11.01
41	E_1u	3369	3037	11.01
42	E_1u	1807	1629	5.62
42	E_1u	1807	1629	5.62
43	E_1u	1658	1495	6.40
43	E_1u	1658	1495	6.40
44	E_1u	1559	1405	0.22
44	E_1u	1559	1405	0.22
45	E_1u	1431	1290	23.19
45	E_1u	1431	1290	23.19
46	E_1u	1335	1203	2.08
46	E_1u	1335	1203	2.08
47	E_1u	1255	1131	8.85
47	E_1u	1255	1131	8.85
48	E_1u	868	783	0.13
48	E_1u	868	783	0.13
49	E_1u	837	754	10.78
49	E_1u	837	754	10.78
50	E_1u	404	364	3.53
50	E_1u	404	364	3.53
51	E_2g	3396	3061	0.00
51	E_2g	3396	3061	0.00
52	E_2g	3371	3039	0.00
52	E_2g	3371	3039	0.00
53	E_2g	1826	1646	0.00
53	E_2g	1826	1646	0.00
54	E_2g	1603	1445	0.00
54	E_2g	1603	1445	0.00
55	E_2g	1566	1412	0.00
55	E_2g	1566	1412	0.00
56	E_2g	1550	1397	0.00
56	E_2g	1550	1397	0.00
57	E_2g	1324	1193	0.00
57	E_2g	1324	1193	0.00
58	E_2g	1285	1158	0.00
58	E_2g	1285	1158	0.00
59	E_2g	1074	968	0.00
59	E_2g	1074	968	0.00
60	E_2g	730	658	0.00
60	E_2g	730	658	0.00
61	E_2g	523	471	0.00
61	E_2g	523	471	0.00
62	E_2g	392	353	0.00
62	E_2g	392	353	0.00
63	E_2u	1152	1038	0.00
63	E_2u	1152	1038	0.00
64	E_2u	949	855	0.00
64	E_2u	949	855	0.00
65	E_2u	878	792	0.00
65	E_2u	878	792	0.00
66	E_2u	641	578	0.00
66	E_2u	641	578	0.00
67	E_2u	338	304	0.00
67	E_2u	338	304	0.00
68	E_2u	99	89	0.00
68	E_2u	99	89	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66313.1 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 59774.6 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 HF/CEP-31G

A	B	C
0.01096	0.01096	0.00548

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

Geometric Data calculated at HF/CEP-31G

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.444
C2	1.250	0.722
C3	1.250	-0.722
C4	0.000	-1.444
C5	-1.250	-0.722
C6	-1.250	0.722
C7	0.000	2.863
C8	2.480	1.432
C9	2.480	-1.432
C10	0.000	-2.863
C11	-2.480	-1.432
C12	-2.480	1.432
C13	1.261	3.562
C14	2.455	2.873
C15	3.716	0.689
C16	3.716	-0.689
C17	2.455	-2.873
C18	1.261	-3.562
C19	-1.261	-3.562
C20	-2.455	-2.873
C21	-3.716	-0.689
C22	-3.716	0.689
C23	-2.455	2.873
C24	-1.261	3.562
H25	1.257	4.639
H26	3.389	3.408
H27	4.646	1.231
H28	4.646	-1.231
H29	3.389	-3.408
H30	1.257	-4.639
H31	-1.257	-4.639
H32	-3.389	-3.408
H33	-4.646	-1.231
H34	-4.646	1.231
H35	-3.389	3.408
H36	-1.257	4.639

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		1.4437	2.5006	2.8875	2.5006	1.4437	1.4195	2.4797	3.7969	4.3070	3.7969	2.4797	2.4654	2.8405	3.7914	4.2843	4.9660	5.1625	5.1625	4.9660	4.2843	3.7914	2.8405	2.4654	3.4338	3.9174	4.6510	5.3612	5.9184	6.2115	6.2115	5.9184	5.3612	4.6510	3.9174	3.4338
C2	1.4437		1.4438	2.5006	2.8875	2.5006	2.4797	1.4195	2.4797	3.7969	4.3070	3.7969	2.8405	2.4654	2.4654	2.8405	3.7914	4.2843	4.9660	5.1625	5.1625	4.9660	4.2843	3.7914	3.9174	3.4338	3.4338	3.9174	4.6510	5.3612	5.9184	6.2115	6.2115	5.9184	5.3612	4.6510
C3	2.5006	1.4438		1.4437	2.5006	2.8875	3.7969	2.4797	1.4195	2.4797	3.7969	4.3070	4.2843	3.7914	2.8405	2.4654	2.4654	2.8405	3.7914	4.2843	4.9660	5.1625	5.1625	4.9660	5.3612	4.6510	3.9174	3.4338	3.4338	3.9174	4.6510	5.3612	5.9184	6.2115	6.2115	5.9184
C4	2.8875	2.5006	1.4437		1.4437	2.5006	4.3070	3.7969	2.4797	1.4195	2.4797	3.7969	5.1625	4.9660	4.2843	3.7914	2.8405	2.4654	2.4654	2.8405	3.7914	4.2843	4.9660	5.1625	6.2115	5.9184	5.3612	4.6510	3.9174	3.4338	3.4338	3.9174	4.6510	5.3612	5.9184	6.2115
C5	2.5006	2.8875	2.5006	1.4437		1.4438	3.7969	4.3070	3.7969	2.4797	1.4195	2.4797	4.9660	5.1625	5.1625	4.9660	4.2843	3.7914	2.8405	2.4654	2.4654	2.8405	3.7914	4.2843	5.9184	6.2115	6.2115	5.9184	5.3612	4.6510	3.9174	3.4338	3.4338	3.9174	4.6510	5.3612
C6	1.4437	2.5006	2.8875	2.5006	1.4438		2.4797	3.7969	4.3070	3.7969	2.4797	1.4195	3.7914	4.2843	4.9660	5.1625	5.1625	4.9660	4.2843	3.7914	2.8405	2.4654	2.4654	2.8405	4.6510	5.3612	5.9184	6.2115	6.2115	5.9184	5.3612	4.6510	3.9174	3.4338	3.4338	3.9174
C7	1.4195	2.4797	3.7969	4.3070	3.7969	2.4797		2.8633	4.9593	5.7266	4.9593	2.8633	1.4417	2.4547	4.3049	5.1406	6.2396	6.5482	6.5482	6.2396	5.1406	4.3049	2.4547	1.4417	2.1757	3.4329	4.9244	6.1929	7.1286	7.6071	7.6071	7.1286	6.1929	4.9244	3.4329	2.1757
C8	2.4797	1.4195	2.4797	3.7969	4.3070	3.7969	2.8633		2.8633	4.9593	5.7266	4.9594	2.4547	1.4417	1.4417	2.4547	4.3049	5.1406	6.2396	6.5482	6.5482	6.2396	5.1406	4.3049	3.4329	2.1757	2.1757	3.4329	4.9244	6.1929	7.1286	7.6071	7.6071	7.1286	6.1929	4.9244
C9	3.7969	2.4797	1.4195	2.4797	3.7969	4.3070	4.9593	2.8633		2.8633	4.9594	5.7266	5.1406	4.3049	2.4547	1.4417	1.4417	2.4547	4.3049	5.1406	6.2396	6.5482	6.5482	6.2396	6.1929	4.9244	3.4329	2.1757	2.1757	3.4329	4.9244	6.1929	7.1286	7.6071	7.6071	7.1286
C10	4.3070	3.7969	2.4797	1.4195	2.4797	3.7969	5.7266	4.9593	2.8633		2.8633	4.9593	6.5482	6.2396	5.1406	4.3049	2.4547	1.4417	1.4417	2.4547	4.3049	5.1406	6.2396	6.5482	7.6071	7.1286	6.1929	4.9244	3.4329	2.1757	2.1757	3.4329	4.9244	6.1929	7.1286	7.6071
C11	3.7969	4.3070	3.7969	2.4797	1.4195	2.4797	4.9593	5.7266	4.9594	2.8633		2.8633	6.2396	6.5482	6.5482	6.2396	5.1406	4.3049	2.4547	1.4417	1.4417	2.4547	4.3049	5.1406	7.1286	7.6071	7.6071	7.1286	6.1929	4.9244	3.4329	2.1757	2.1757	3.4329	4.9244	6.1929
C12	2.4797	3.7969	4.3070	3.7969	2.4797	1.4195	2.8633	4.9594	5.7266	4.9593	2.8633		4.3049	5.1406	6.2396	6.5482	6.5482	6.2396	5.1406	4.3049	2.4547	1.4417	1.4417	2.4547	4.9244	6.1929	7.1286	7.6071	7.6071	7.1286	6.1929	4.9244	3.4329	2.1757	2.1757	3.4329
C13	2.4654	2.8405	4.2843	5.1625	4.9660	3.7914	1.4417	2.4547	5.1406	6.5482	6.2396	4.3049		1.3784	3.7789	4.9093	6.5453	7.1247	7.5579	7.4311	6.5453	5.7463	3.7789	2.5218	1.0769	2.1341	4.1102	5.8685	7.2881	8.2017	8.5794	8.3792	7.6074	6.3503	4.6529	2.7382
C14	2.8405	2.4654	3.7914	4.9660	5.1625	4.2843	2.4547	1.4417	4.3049	6.2396	6.5482	5.1406	1.3784		2.5218	3.7789	5.7463	6.5453	7.4311	7.5579	7.1247	6.5453	4.9093	3.7789	2.1341	1.0769	2.7382	4.6529	6.3503	7.6074	8.3792	8.5794	8.2017	7.2881	5.8685	4.1102
C15	3.7914	2.4654	2.8405	4.2843	5.1625	4.9660	4.3049	1.4417	2.4547	5.1406	6.5482	6.2396	3.7789	2.5218		1.3784	3.7789	4.9093	6.5453	7.1247	7.5579	7.4311	6.5453	5.7463	4.6529	2.7382	1.0769	2.1341	4.1102	5.8685	7.2881	8.2017	8.5794	8.3792	7.6074	6.3503
C16	4.2843	2.8405	2.4654	3.7914	4.9660	5.1625	5.1406	2.4547	1.4417	4.3049	6.2396	6.5482	4.9093	3.7789	1.3784		2.5218	3.7789	5.7463	6.5453	7.4311	7.5579	7.1247	6.5453	5.8685	4.1102	2.1341	1.0769	2.7382	4.6529	6.3503	7.6074	8.3792	8.5794	8.2017	7.2881
C17	4.9660	3.7914	2.4654	2.8405	4.2843	5.1625	6.2396	4.3049	1.4417	2.4547	5.1406	6.5482	6.5453	5.7463	3.7789	2.5218		1.3784	3.7789	4.9093	6.5453	7.1247	7.5579	7.4311	7.6074	6.3503	4.6529	2.7382	1.0769	2.1341	4.1102	5.8685	7.2881	8.2017	8.5794	8.3792
C18	5.1625	4.2843	2.8405	2.4654	3.7914	4.9660	6.5482	5.1406	2.4547	1.4417	4.3049	6.2396	7.1247	6.5453	4.9093	3.7789	1.3784		2.5218	3.7789	5.7463	6.5453	7.4311	7.5579	8.2017	7.2881	5.8685	4.1102	2.1341	1.0769	2.7382	4.6529	6.3503	7.6074	8.3792	8.5794
C19	5.1625	4.9660	3.7914	2.4654	2.8405	4.2843	6.5482	6.2396	4.3049	1.4417	2.4547	5.1406	7.5579	7.4311	6.5453	5.7463	3.7789	2.5218		1.3784	3.7789	4.9093	6.5453	7.1247	8.5794	8.3792	7.6074	6.3503	4.6529	2.7382	1.0769	2.1341	4.1102	5.8685	7.2881	8.2017
C20	4.9660	5.1625	4.2843	2.8405	2.4654	3.7914	6.2396	6.5482	5.1406	2.4547	1.4417	4.3049	7.4311	7.5579	7.1247	6.5453	4.9093	3.7789	1.3784		2.5218	3.7789	5.7463	6.5453	8.3792	8.5794	8.2017	7.2881	5.8685	4.1102	2.1341	1.0769	2.7382	4.6529	6.3503	7.6074
C21	4.2843	5.1625	4.9660	3.7914	2.4654	2.8405	5.1406	6.5482	6.2396	4.3049	1.4417	2.4547	6.5453	7.1247	7.5579	7.4311	6.5453	5.7463	3.7789	2.5218		1.3784	3.7789	4.9093	7.2881	8.2017	8.5794	8.3792	7.6074	6.3503	4.6529	2.7382	1.0769	2.1341	4.1102	5.8685
C22	3.7914	4.9660	5.1625	4.2843	2.8405	2.4654	4.3049	6.2396	6.5482	5.1406	2.4547	1.4417	5.7463	6.5453	7.4311	7.5579	7.1247	6.5453	4.9093	3.7789	1.3784		2.5218	3.7789	6.3503	7.6074	8.3792	8.5794	8.2017	7.2881	5.8685	4.1102	2.1341	1.0769	2.7382	4.6529
C23	2.8405	4.2843	5.1625	4.9660	3.7914	2.4654	2.4547	5.1406	6.5482	6.2396	4.3049	1.4417	3.7789	4.9093	6.5453	7.1247	7.5579	7.4311	6.5453	5.7463	3.7789	2.5218		1.3784	4.1102	5.8685	7.2881	8.2017	8.5794	8.3792	7.6074	6.3503	4.6529	2.7382	1.0769	2.1341
C24	2.4654	3.7914	4.9660	5.1625	4.2843	2.8405	1.4417	4.3049	6.2396	6.5482	5.1406	2.4547	2.5218	3.7789	5.7463	6.5453	7.4311	7.5579	7.1247	6.5453	4.9093	3.7789	1.3784		2.7382	4.6529	6.3503	7.6074	8.3792	8.5794	8.2017	7.2881	5.8685	4.1102	2.1341	1.0769
H25	3.4338	3.9174	5.3612	6.2115	5.9184	4.6510	2.1757	3.4329	6.1929	7.6071	7.1286	4.9244	1.0769	2.1341	4.6529	5.8685	7.6074	8.2017	8.5794	8.3792	7.2881	6.3503	4.1102	2.7382		2.4627	4.8065	6.7788	8.3251	9.2786	9.6130	9.2922	8.3251	6.8160	4.8065	2.5134
H26	3.9174	3.4338	4.6510	5.9184	6.2115	5.3612	3.4329	2.1757	4.9244	7.1286	7.6071	6.1929	2.1341	1.0769	2.7382	4.1102	6.3503	7.2881	8.3792	8.5794	8.2017	7.6074	5.8685	4.6529	2.4627		2.5134	4.8065	6.8160	8.3251	9.2922	9.6130	9.2786	8.3251	6.7788	4.8065
H27	4.6510	3.4338	3.9174	5.3612	6.2115	5.9184	4.9244	2.1757	3.4329	6.1929	7.6071	7.1286	4.1102	2.7382	1.0769	2.1341	4.6529	5.8685	7.6074	8.2017	8.5794	8.3792	7.2881	6.3503	4.8065	2.5134		2.4627	4.8065	6.7788	8.3251	9.2786	9.6130	9.2922	8.3251	6.8160
H28	5.3612	3.9174	3.4338	4.6510	5.9184	6.2115	6.1929	3.4329	2.1757	4.9244	7.1286	7.6071	5.8685	4.6529	2.1341	1.0769	2.7382	4.1102	6.3503	7.2881	8.3792	8.5794	8.2017	7.6074	6.7788	4.8065	2.4627		2.5134	4.8065	6.8160	8.3251	9.2922	9.6130	9.2786	8.3251
H29	5.9184	4.6510	3.4338	3.9174	5.3612	6.2115	7.1286	4.9244	2.1757	3.4329	6.1929	7.6071	7.2881	6.3503	4.1102	2.7382	1.0769	2.1341	4.6529	5.8685	7.6074	8.2017	8.5794	8.3792	8.3251	6.8160	4.8065	2.5134		2.4627	4.8065	6.7788	8.3251	9.2786	9.6130	9.2922
H30	6.2115	5.3612	3.9174	3.4338	4.6510	5.9184	7.6071	6.1929	3.4329	2.1757	4.9244	7.1286	8.2017	7.6074	5.8685	4.6529	2.1341	1.0769	2.7382	4.1102	6.3503	7.2881	8.3792	8.5794	9.2786	8.3251	6.7788	4.8065	2.4627		2.5134	4.8065	6.8160	8.3251	9.2922	9.6130
H31	6.2115	5.9184	4.6510	3.4338	3.9174	5.3612	7.6071	7.1286	4.9244	2.1757	3.4329	6.1929	8.5794	8.3792	7.2881	6.3503	4.1102	2.7382	1.0769	2.1341	4.6529	5.8685	7.6074	8.2017	9.6130	9.2922	8.3251	6.8160	4.8065	2.5134		2.4627	4.8065	6.7788	8.3251	9.2786
H32	5.9184	6.2115	5.3612	3.9174	3.4338	4.6510	7.1286	7.6071	6.1929	3.4329	2.1757	4.9244	8.3792	8.5794	8.2017	7.6074	5.8685	4.6529	2.1341	1.0769	2.7382	4.1102	6.3503	7.2881	9.2922	9.6130	9.2786	8.3251	6.7788	4.8065	2.4627		2.5134	4.8065	6.8160	8.3251
H33	5.3612	6.2115	5.9184	4.6510	3.4338	3.9174	6.1929	7.6071	7.1286	4.9244	2.1757	3.4329	7.6074	8.2017	8.5794	8.3792	7.2881	6.3503	4.1102	2.7382	1.0769	2.1341	4.6529	5.8685	8.3251	9.2786	9.6130	9.2922	8.3251	6.8160	4.8065	2.5134		2.4627	4.8065	6.7788
H34	4.6510	5.9184	6.2115	5.3612	3.9174	3.4338	4.9244	7.1286	7.6071	6.1929	3.4329	2.1757	6.3503	7.2881	8.3792	8.5794	8.2017	7.6074	5.8685	4.6529	2.1341	1.0769	2.7382	4.1102	6.8160	8.3251	9.2922	9.6130	9.2786	8.3251	6.7788	4.8065	2.4627		2.5134	4.8065
H35	3.9174	5.3612	6.2115	5.9184	4.6510	3.4338	3.4329	6.1929	7.6071	7.1286	4.9244	2.1757	4.6529	5.8685	7.6074	8.2017	8.5794	8.3792	7.2881	6.3503	4.1102	2.7382	1.0769	2.1341	4.8065	6.7788	8.3251	9.2786	9.6130	9.2922	8.3251	6.8160	4.8065	2.5134		2.4627
H36	3.4338	4.6510	5.9184	6.2115	5.3612	3.9174	2.1757	4.9244	7.1286	7.6071	6.1929	3.4329	2.7382	4.1102	6.3503	7.2881	8.3792	8.5794	8.2017	7.6074	5.8685	4.6529	2.1341	1.0769	2.5134	4.8065	6.8160	8.3251	9.2922	9.6130	9.2786	8.3251	6.7788	4.8065	2.4627

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	119.006	C1	C7	C24	119.006
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	119.006	C2	C8	C15	119.006
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	119.006
C3	C9	C17	119.006	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	119.006	C4	C10	C19	119.006
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	119.006	C5	C11	C21	119.006
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	119.006	C6	C12	C23	119.006
C7	C13	C14	120.994	C7	C13	H25	118.782
C7	C24	C23	120.994	C7	C24	H36	118.782
C8	C14	C13	120.994	C8	C14	H26	118.782
C8	C15	C16	120.994	C8	C15	H27	118.782
C9	C16	C15	120.994	C9	C16	H28	118.782
C9	C17	C18	120.994	C9	C17	H29	118.782
C10	C18	C17	120.994	C10	C18	H30	118.782
C10	C19	C20	120.994	C10	C19	H31	118.782
C11	C20	C19	120.994	C11	C20	H32	118.782
C11	C21	C22	120.994	C11	C21	H33	118.782
C12	C22	C21	120.994	C12	C22	H34	118.782
C12	C23	C24	120.994	C12	C23	H35	118.782
C13	C7	C24	121.988	C13	C14	H26	120.224
C14	C8	C15	121.988	C14	C13	H25	120.224
C15	C16	H28	120.224	C16	C9	C17	121.988
C16	C15	H27	120.224	C17	C18	H30	120.224
C18	C10	C19	121.988	C18	C17	H29	120.224
C19	C20	H32	120.224	C20	C11	C21	121.988
C20	C19	H31	120.224	C21	C22	H34	120.224
C22	C12	C23	121.988	C22	C21	H33	120.224
C23	C24	H36	120.224	C24	C23	H35	120.224

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.269
2	C	-0.269
3	C	-0.269
4	C	-0.269
5	C	-0.269
6	C	-0.269
7	C	0.218
8	C	0.218
9	C	0.218
10	C	0.218
11	C	0.218
12	C	0.218
13	C	-0.254
14	C	-0.254
15	C	-0.254
16	C	-0.254
17	C	-0.254
18	C	-0.254
19	C	-0.254
20	C	-0.254
21	C	-0.254
22	C	-0.254
23	C	-0.254
24	C	-0.254
25	H	0.280
26	H	0.280
27	H	0.280
28	H	0.280
29	H	0.280
30	H	0.280
31	H	0.280
32	H	0.280
33	H	0.280
34	H	0.280
35	H	0.280
36	H	0.280

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-119.274	0.000	0.000
y	0.000	-119.274	0.000
z	0.000	0.000	-149.874

Traceless
	x	y	z
x	15.300	0.000	0.000
y	0.000	15.300	0.000
z	0.000	0.000	-30.600

Polar
3z²-r²	-61.200
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	50.612	0.000	0.000
y	0.000	50.612	0.000
z	0.000	0.000	11.627

<r²> (average value of r²) Å²

<r²>	1290.339
(<r²>)^1/2	35.921

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: HF/CEP-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: HF/CEP-31G

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)