CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-915.696215
Energy at 298.15K	-915.710083
HF Energy	-915.696215
Nuclear repulsion energy	1834.724702

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3401	3061	0.00
2	A_1g	1791	1612	0.00
3	A_1g	1495	1346	0.00
4	A_1g	1363	1227	0.00
5	A_1g	1120	1008	0.00
6	A_1g	505	454	0.00
7	A_1u	1119	1007	0.00
8	A_1u	598	538	0.00
9	A_2g	3372	3034	0.00
10	A_2g	1709	1538	0.00
11	A_2g	1381	1243	0.00
12	A_2g	1032	929	0.00
13	A_2g	703	632	0.00
14	A_2u	1009	908	276.32
15	A_2u	639	575	67.55
16	A_2u	143	128	11.06
17	B_1g	890	801	0.00
18	B_1g	186	167	0.00
19	B_1u	3375	3037	0.00
20	B_1u	1754	1578	0.00
21	B_1u	1577	1419	0.00
22	B_1u	1290	1161	0.00
23	B_1u	729	656	0.00
24	B_1u	615	554	0.00
25	B_2g	1149	1034	0.00
26	B_2g	999	899	0.00
27	B_2g	760	684	0.00
28	B_2g	255	230	0.00
29	B_2u	3395	3055	0.00
30	B_2u	1688	1519	0.00
31	B_2u	1468	1321	0.00
32	B_2u	1289	1160	0.00
33	B_2u	1179	1061	0.00
34	B_2u	522	470	0.00
35	E_1g	1129	1016	0.00
35	E_1g	1129	1016	0.00
36	E_1g	986	888	0.00
36	E_1g	986	888	0.00
37	E_1g	767	691	0.00
37	E_1g	767	691	0.00
38	E_1g	514	463	0.00
38	E_1g	514	463	0.00
39	E_1g	337	303	0.00
39	E_1g	337	303	0.00
40	E_1u	3399	3059	147.49
40	E_1u	3399	3059	147.49
41	E_1u	3373	3035	10.65
41	E_1u	3373	3035	10.65
42	E_1u	1814	1633	9.33
42	E_1u	1814	1633	9.33
43	E_1u	1665	1498	5.70
43	E_1u	1665	1498	5.70
44	E_1u	1555	1399	0.20
44	E_1u	1555	1399	0.20
45	E_1u	1447	1302	29.58
45	E_1u	1447	1302	29.58
46	E_1u	1345	1210	2.58
46	E_1u	1345	1210	2.58
47	E_1u	1270	1143	10.89
47	E_1u	1270	1143	10.89
48	E_1u	879	791	0.01
48	E_1u	879	791	0.01
49	E_1u	853	767	10.42
49	E_1u	853	767	10.42
50	E_1u	413	371	3.80
50	E_1u	413	371	3.80
51	E_2g	3397	3057	0.00
51	E_2g	3397	3057	0.00
52	E_2g	3375	3037	0.00
52	E_2g	3375	3037	0.00
53	E_2g	1823	1640	0.00
53	E_2g	1823	1640	0.00
54	E_2g	1608	1447	0.00
54	E_2g	1608	1447	0.00
55	E_2g	1569	1412	0.00
55	E_2g	1569	1412	0.00
56	E_2g	1550	1395	0.00
56	E_2g	1550	1395	0.00
57	E_2g	1330	1197	0.00
57	E_2g	1330	1197	0.00
58	E_2g	1299	1169	0.00
58	E_2g	1299	1169	0.00
59	E_2g	1085	976	0.00
59	E_2g	1085	976	0.00
60	E_2g	741	667	0.00
60	E_2g	741	667	0.00
61	E_2g	538	484	0.00
61	E_2g	538	484	0.00
62	E_2g	401	361	0.00
62	E_2g	401	361	0.00
63	E_2u	1143	1028	0.00
63	E_2u	1143	1028	0.00
64	E_2u	955	860	0.00
64	E_2u	955	860	0.00
65	E_2u	898	809	0.00
65	E_2u	898	809	0.00
66	E_2u	635	572	0.00
66	E_2u	635	572	0.00
67	E_2u	339	305	0.00
67	E_2u	339	305	0.00
68	E_2u	100	90	0.00
68	E_2u	100	90	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66777.4 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 60093.0 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/LANL2DZ

A	B	C
0.01117	0.01117	0.00559

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

Geometric Data calculated at HF/LANL2DZ

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.430
C2	1.238	0.715
C3	1.238	-0.715
C4	0.000	-1.430
C5	-1.238	-0.715
C6	-1.238	0.715
C7	0.000	2.835
C8	2.455	1.417
C9	2.455	-1.417
C10	0.000	-2.835
C11	-2.455	-1.417
C12	-2.455	1.417
C13	1.250	3.528
C14	2.431	2.846
C15	3.680	0.682
C16	3.680	-0.682
C17	2.431	-2.846
C18	1.250	-3.528
C19	-1.250	-3.528
C20	-2.431	-2.846
C21	-3.680	-0.682
C22	-3.680	0.682
C23	-2.431	2.846
C24	-1.250	3.528
H25	1.245	4.601
H26	3.362	3.379
H27	4.607	1.222
H28	4.607	-1.222
H29	3.362	-3.379
H30	1.245	-4.601
H31	-1.245	-4.601
H32	-3.362	-3.379
H33	-4.607	-1.222
H34	-4.607	1.222
H35	-3.362	3.379
H36	-1.245	4.601

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	1.4047	2.4550	3.7596	4.2648	3.7596	2.4550	2.4420	2.8132	3.7556	4.2433	4.9189	5.1133	5.1133	4.9189	4.2433	3.7556	2.8132	2.4420	3.4068	3.8862	4.6120	5.3163	5.8678	6.1585	6.1585	5.8678	5.3163	4.6120	3.8862	3.4068
C2	1.4301		1.4301	2.4770	2.8602	2.4770	2.4550	1.4047	2.4550	3.7596	4.2648	3.7596	2.8132	2.4420	2.4420	2.8132	3.7556	4.2433	4.9189	5.1133	5.1133	4.9189	4.2433	3.7556	3.8862	3.4068	3.4068	3.8862	4.6120	5.3163	5.8678	6.1585	6.1585	5.8678	5.3163	4.6120
C3	2.4770	1.4301		1.4301	2.4770	2.8602	3.7596	2.4550	1.4047	2.4550	3.7596	4.2648	4.2433	3.7556	2.8132	2.4420	2.4420	2.8132	3.7556	4.2433	4.9189	5.1133	5.1133	4.9189	5.3163	4.6120	3.8862	3.4068	3.4068	3.8862	4.6120	5.3163	5.8678	6.1585	6.1585	5.8678
C4	2.8602	2.4770	1.4301		1.4301	2.4770	4.2648	3.7596	2.4550	1.4047	2.4550	3.7596	5.1133	4.9189	4.2433	3.7556	2.8132	2.4420	2.4420	2.8132	3.7556	4.2433	4.9189	5.1133	6.1585	5.8678	5.3163	4.6120	3.8862	3.4068	3.4068	3.8862	4.6120	5.3163	5.8678	6.1585
C5	2.4770	2.8602	2.4770	1.4301		1.4301	3.7596	4.2648	3.7596	2.4550	1.4047	2.4550	4.9189	5.1133	5.1133	4.9189	4.2433	3.7556	2.8132	2.4420	2.4420	2.8132	3.7556	4.2433	5.8678	6.1585	6.1585	5.8678	5.3163	4.6120	3.8862	3.4068	3.4068	3.8862	4.6120	5.3163
C6	1.4301	2.4770	2.8602	2.4770	1.4301		2.4550	3.7596	4.2648	3.7596	2.4550	1.4047	3.7556	4.2433	4.9189	5.1133	5.1133	4.9189	4.2433	3.7556	2.8132	2.4420	2.4420	2.8132	4.6120	5.3163	5.8678	6.1585	6.1585	5.8678	5.3163	4.6120	3.8862	3.4068	3.4068	3.8862
C7	1.4047	2.4550	3.7596	4.2648	3.7596	2.4550		2.8348	4.9099	5.6695	4.9099	2.8348	1.4291	2.4307	4.2637	5.0904	6.1792	6.4845	6.4845	6.1792	5.0904	4.2637	2.4307	1.4291	2.1612	3.4060	4.8813	6.1390	7.0650	7.5395	7.5395	7.0650	6.1390	4.8813	3.4060	2.1612
C8	2.4550	1.4047	2.4550	3.7596	4.2648	3.7596	2.8348		2.8348	4.9099	5.6695	4.9099	2.4307	1.4291	1.4291	2.4307	4.2637	5.0904	6.1792	6.4845	6.4845	6.1792	5.0904	4.2637	3.4060	2.1612	2.1612	3.4060	4.8813	6.1390	7.0650	7.5395	7.5395	7.0650	6.1390	4.8813
C9	3.7596	2.4550	1.4047	2.4550	3.7596	4.2648	4.9099	2.8348		2.8348	4.9099	5.6695	5.0904	4.2637	2.4307	1.4291	1.4291	2.4307	4.2637	5.0904	6.1792	6.4845	6.4845	6.1792	6.1390	4.8813	3.4060	2.1612	2.1612	3.4060	4.8813	6.1390	7.0650	7.5395	7.5395	7.0650
C10	4.2648	3.7596	2.4550	1.4047	2.4550	3.7596	5.6695	4.9099	2.8348		2.8348	4.9099	6.4845	6.1792	5.0904	4.2637	2.4307	1.4291	1.4291	2.4307	4.2637	5.0904	6.1792	6.4845	7.5395	7.0650	6.1390	4.8813	3.4060	2.1612	2.1612	3.4060	4.8813	6.1390	7.0650	7.5395
C11	3.7596	4.2648	3.7596	2.4550	1.4047	2.4550	4.9099	5.6695	4.9099	2.8348		2.8348	6.1792	6.4845	6.4845	6.1792	5.0904	4.2637	2.4307	1.4291	1.4291	2.4307	4.2637	5.0904	7.0650	7.5395	7.5395	7.0650	6.1390	4.8813	3.4060	2.1612	2.1612	3.4060	4.8813	6.1390
C12	2.4550	3.7596	4.2648	3.7596	2.4550	1.4047	2.8348	4.9099	5.6695	4.9099	2.8348		4.2637	5.0904	6.1792	6.4845	6.4845	6.1792	5.0904	4.2637	2.4307	1.4291	1.4291	2.4307	4.8813	6.1390	7.0650	7.5395	7.5395	7.0650	6.1390	4.8813	3.4060	2.1612	2.1612	3.4060
C13	2.4420	2.8132	4.2433	5.1133	4.9189	3.7556	1.4291	2.4307	5.0904	6.4845	6.1792	4.2637		1.3639	3.7429	4.8614	6.4830	7.0564	7.4859	7.3606	6.4830	5.6925	3.7429	2.4992	1.0731	2.1179	4.0733	5.8174	7.2230	8.1294	8.5036	8.3052	7.5413	6.2945	4.6142	2.7157
C14	2.8132	2.4420	3.7556	4.9189	5.1133	4.2433	2.4307	1.4291	4.2637	6.1792	6.4845	5.0904	1.3639		2.4992	3.7429	5.6925	6.4830	7.3606	7.4859	7.0564	6.4830	4.8614	3.7429	2.1179	1.0731	2.7157	4.6142	6.2945	7.5413	8.3052	8.5036	8.1294	7.2230	5.8174	4.0733
C15	3.7556	2.4420	2.8132	4.2433	5.1133	4.9189	4.2637	1.4291	2.4307	5.0904	6.4845	6.1792	3.7429	2.4992		1.3639	3.7429	4.8614	6.4830	7.0564	7.4859	7.3606	6.4830	5.6925	4.6142	2.7157	1.0731	2.1179	4.0733	5.8174	7.2230	8.1294	8.5036	8.3052	7.5413	6.2945
C16	4.2433	2.8132	2.4420	3.7556	4.9189	5.1133	5.0904	2.4307	1.4291	4.2637	6.1792	6.4845	4.8614	3.7429	1.3639		2.4992	3.7429	5.6925	6.4830	7.3606	7.4859	7.0564	6.4830	5.8174	4.0733	2.1179	1.0731	2.7157	4.6142	6.2945	7.5413	8.3052	8.5036	8.1294	7.2230
C17	4.9189	3.7556	2.4420	2.8132	4.2433	5.1133	6.1792	4.2637	1.4291	2.4307	5.0904	6.4845	6.4830	5.6925	3.7429	2.4992		1.3639	3.7429	4.8614	6.4830	7.0564	7.4859	7.3606	7.5413	6.2945	4.6142	2.7157	1.0731	2.1179	4.0733	5.8174	7.2230	8.1294	8.5036	8.3052
C18	5.1133	4.2433	2.8132	2.4420	3.7556	4.9189	6.4845	5.0904	2.4307	1.4291	4.2637	6.1792	7.0564	6.4830	4.8614	3.7429	1.3639		2.4992	3.7429	5.6925	6.4830	7.3606	7.4859	8.1294	7.2230	5.8174	4.0733	2.1179	1.0731	2.7157	4.6142	6.2945	7.5413	8.3052	8.5036
C19	5.1133	4.9189	3.7556	2.4420	2.8132	4.2433	6.4845	6.1792	4.2637	1.4291	2.4307	5.0904	7.4859	7.3606	6.4830	5.6925	3.7429	2.4992		1.3639	3.7429	4.8614	6.4830	7.0564	8.5036	8.3052	7.5413	6.2945	4.6142	2.7157	1.0731	2.1179	4.0733	5.8174	7.2230	8.1294
C20	4.9189	5.1133	4.2433	2.8132	2.4420	3.7556	6.1792	6.4845	5.0904	2.4307	1.4291	4.2637	7.3606	7.4859	7.0564	6.4830	4.8614	3.7429	1.3639		2.4992	3.7429	5.6925	6.4830	8.3052	8.5036	8.1294	7.2230	5.8174	4.0733	2.1179	1.0731	2.7157	4.6142	6.2945	7.5413
C21	4.2433	5.1133	4.9189	3.7556	2.4420	2.8132	5.0904	6.4845	6.1792	4.2637	1.4291	2.4307	6.4830	7.0564	7.4859	7.3606	6.4830	5.6925	3.7429	2.4992		1.3639	3.7429	4.8614	7.2230	8.1294	8.5036	8.3052	7.5413	6.2945	4.6142	2.7157	1.0731	2.1179	4.0733	5.8174
C22	3.7556	4.9189	5.1133	4.2433	2.8132	2.4420	4.2637	6.1792	6.4845	5.0904	2.4307	1.4291	5.6925	6.4830	7.3606	7.4859	7.0564	6.4830	4.8614	3.7429	1.3639		2.4992	3.7429	6.2945	7.5413	8.3052	8.5036	8.1294	7.2230	5.8174	4.0733	2.1179	1.0731	2.7157	4.6142
C23	2.8132	4.2433	5.1133	4.9189	3.7556	2.4420	2.4307	5.0904	6.4845	6.1792	4.2637	1.4291	3.7429	4.8614	6.4830	7.0564	7.4859	7.3606	6.4830	5.6925	3.7429	2.4992		1.3639	4.0733	5.8174	7.2230	8.1294	8.5036	8.3052	7.5413	6.2945	4.6142	2.7157	1.0731	2.1179
C24	2.4420	3.7556	4.9189	5.1133	4.2433	2.8132	1.4291	4.2637	6.1792	6.4845	5.0904	2.4307	2.4992	3.7429	5.6925	6.4830	7.3606	7.4859	7.0564	6.4830	4.8614	3.7429	1.3639		2.7157	4.6142	6.2945	7.5413	8.3052	8.5036	8.1294	7.2230	5.8174	4.0733	2.1179	1.0731
H25	3.4068	3.8862	5.3163	6.1585	5.8678	4.6120	2.1612	3.4060	6.1390	7.5395	7.0650	4.8813	1.0731	2.1179	4.6142	5.8174	7.5413	8.1294	8.5036	8.3052	7.2230	6.2945	4.0733	2.7157		2.4447	4.7667	6.7245	8.2562	9.2025	9.5335	9.2147	8.2562	6.7578	4.7667	2.4902
H26	3.8862	3.4068	4.6120	5.8678	6.1585	5.3163	3.4060	2.1612	4.8813	7.0650	7.5395	6.1390	2.1179	1.0731	2.7157	4.0733	6.2945	7.2230	8.3052	8.5036	8.1294	7.5413	5.8174	4.6142	2.4447		2.4902	4.7667	6.7578	8.2562	9.2147	9.5335	9.2025	8.2562	6.7245	4.7667
H27	4.6120	3.4068	3.8862	5.3163	6.1585	5.8678	4.8813	2.1612	3.4060	6.1390	7.5395	7.0650	4.0733	2.7157	1.0731	2.1179	4.6142	5.8174	7.5413	8.1294	8.5036	8.3052	7.2230	6.2945	4.7667	2.4902		2.4447	4.7667	6.7245	8.2562	9.2025	9.5335	9.2147	8.2562	6.7578
H28	5.3163	3.8862	3.4068	4.6120	5.8678	6.1585	6.1390	3.4060	2.1612	4.8813	7.0650	7.5395	5.8174	4.6142	2.1179	1.0731	2.7157	4.0733	6.2945	7.2230	8.3052	8.5036	8.1294	7.5413	6.7245	4.7667	2.4447		2.4902	4.7667	6.7578	8.2562	9.2147	9.5335	9.2025	8.2562
H29	5.8678	4.6120	3.4068	3.8862	5.3163	6.1585	7.0650	4.8813	2.1612	3.4060	6.1390	7.5395	7.2230	6.2945	4.0733	2.7157	1.0731	2.1179	4.6142	5.8174	7.5413	8.1294	8.5036	8.3052	8.2562	6.7578	4.7667	2.4902		2.4447	4.7667	6.7245	8.2562	9.2025	9.5335	9.2147
H30	6.1585	5.3163	3.8862	3.4068	4.6120	5.8678	7.5395	6.1390	3.4060	2.1612	4.8813	7.0650	8.1294	7.5413	5.8174	4.6142	2.1179	1.0731	2.7157	4.0733	6.2945	7.2230	8.3052	8.5036	9.2025	8.2562	6.7245	4.7667	2.4447		2.4902	4.7667	6.7578	8.2562	9.2147	9.5335
H31	6.1585	5.8678	4.6120	3.4068	3.8862	5.3163	7.5395	7.0650	4.8813	2.1612	3.4060	6.1390	8.5036	8.3052	7.2230	6.2945	4.0733	2.7157	1.0731	2.1179	4.6142	5.8174	7.5413	8.1294	9.5335	9.2147	8.2562	6.7578	4.7667	2.4902		2.4447	4.7667	6.7245	8.2562	9.2025
H32	5.8678	6.1585	5.3163	3.8862	3.4068	4.6120	7.0650	7.5395	6.1390	3.4060	2.1612	4.8813	8.3052	8.5036	8.1294	7.5413	5.8174	4.6142	2.1179	1.0731	2.7157	4.0733	6.2945	7.2230	9.2147	9.5335	9.2025	8.2562	6.7245	4.7667	2.4447		2.4902	4.7667	6.7578	8.2562
H33	5.3163	6.1585	5.8678	4.6120	3.4068	3.8862	6.1390	7.5395	7.0650	4.8813	2.1612	3.4060	7.5413	8.1294	8.5036	8.3052	7.2230	6.2945	4.0733	2.7157	1.0731	2.1179	4.6142	5.8174	8.2562	9.2025	9.5335	9.2147	8.2562	6.7578	4.7667	2.4902		2.4447	4.7667	6.7245
H34	4.6120	5.8678	6.1585	5.3163	3.8862	3.4068	4.8813	7.0650	7.5395	6.1390	3.4060	2.1612	6.2945	7.2230	8.3052	8.5036	8.1294	7.5413	5.8174	4.6142	2.1179	1.0731	2.7157	4.0733	6.7578	8.2562	9.2147	9.5335	9.2025	8.2562	6.7245	4.7667	2.4447		2.4902	4.7667
H35	3.8862	5.3163	6.1585	5.8678	4.6120	3.4068	3.4060	6.1390	7.5395	7.0650	4.8813	2.1612	4.6142	5.8174	7.5413	8.1294	8.5036	8.3052	7.2230	6.2945	4.0733	2.7157	1.0731	2.1179	4.7667	6.7245	8.2562	9.2025	9.5335	9.2147	8.2562	6.7578	4.7667	2.4902		2.4447
H36	3.4068	4.6120	5.8678	6.1585	5.3163	3.8862	2.1612	4.8813	7.0650	7.5395	6.1390	3.4060	2.7157	4.0733	6.2945	7.2230	8.3052	8.5036	8.1294	7.5413	5.8174	4.6142	2.1179	1.0731	2.4902	4.7667	6.7578	8.2562	9.2147	9.5335	9.2025	8.2562	6.7245	4.7667	2.4447

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	119.028	C1	C7	C24	119.028
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	119.028	C2	C8	C15	119.028
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	119.028
C3	C9	C17	119.028	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	119.028	C4	C10	C19	119.028
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	119.028	C5	C11	C21	119.028
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	119.028	C6	C12	C23	119.028
C7	C13	C14	120.972	C7	C13	H25	118.789
C7	C24	C23	120.972	C7	C24	H36	118.789
C8	C14	C13	120.972	C8	C14	H26	118.789
C8	C15	C16	120.972	C8	C15	H27	118.789
C9	C16	C15	120.972	C9	C16	H28	118.789
C9	C17	C18	120.972	C9	C17	H29	118.789
C10	C18	C17	120.972	C10	C18	H30	118.789
C10	C19	C20	120.972	C10	C19	H31	118.789
C11	C20	C19	120.972	C11	C20	H32	118.789
C11	C21	C22	120.972	C11	C21	H33	118.789
C12	C22	C21	120.972	C12	C22	H34	118.789
C12	C23	C24	120.972	C12	C23	H35	118.789
C13	C7	C24	121.944	C13	C14	H26	120.239
C14	C8	C15	121.944	C14	C13	H25	120.239
C15	C16	H28	120.239	C16	C9	C17	121.944
C16	C15	H27	120.239	C17	C18	H30	120.239
C18	C10	C19	121.944	C18	C17	H29	120.239
C19	C20	H32	120.239	C20	C11	C21	121.944
C20	C19	H31	120.239	C21	C22	H34	120.239
C22	C12	C23	121.944	C22	C21	H33	120.239
C23	C24	H36	120.239	C24	C23	H35	120.239

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.022
2	C	0.022
3	C	0.022
4	C	0.022
5	C	0.022
6	C	0.022
7	C	0.367
8	C	0.367
9	C	0.367
10	C	0.367
11	C	0.367
12	C	0.367
13	C	-0.416
14	C	-0.416
15	C	-0.416
16	C	-0.416
17	C	-0.416
18	C	-0.416
19	C	-0.416
20	C	-0.416
21	C	-0.416
22	C	-0.416
23	C	-0.416
24	C	-0.416
25	H	0.221
26	H	0.221
27	H	0.221
28	H	0.221
29	H	0.221
30	H	0.221
31	H	0.221
32	H	0.221
33	H	0.221
34	H	0.221
35	H	0.221
36	H	0.221

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-118.921	0.000	0.000
y	0.000	-118.921	0.000
z	0.000	0.000	-151.554

Traceless
	x	y	z
x	16.316	0.000	0.000
y	0.000	16.316	0.000
z	0.000	0.000	-32.633

Polar
3z²-r²	-65.266
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	48.585	0.000	0.000
y	0.000	48.585	0.000
z	0.000	0.000	13.949

<r²> (average value of r²) Å²

<r²>	1725.338
(<r²>)^1/2	41.537

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: HF/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)