CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-916.251201
Energy at 298.15K	-916.264785
HF Energy	-916.251201
Nuclear repulsion energy	1846.545331

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3342	3029	0.00
2	A_g	3337	3025	0.00
3	A_g	3319	3008	0.00
4	A_g	1811	1641	0.00
5	A_g	1785	1618	0.00
6	A_g	1595	1446	0.00
7	A_g	1559	1413	0.00
8	A_g	1516	1374	0.00
9	A_g	1432	1298	0.00
10	A_g	1335	1210	0.00
11	A_g	1296	1175	0.00
12	A_g	1264	1146	0.00
13	A_g	1113	1009	0.00
14	A_g	1077	976	0.00
15	A_g	727	659	0.00
16	A_g	529	479	0.00
17	A_g	510	462	0.00
18	A_g	394	357	0.00
19	A_u	1103	1000	0.00
20	A_u	1087	985	0.00
21	A_u	922	835	0.00
22	A_u	865	784	0.00
23	A_u	616	559	0.00
24	A_u	579	525	0.00
25	A_u	330	299	0.00
26	A_u	96	87	0.00
27	B_1g	1093	991	0.00
28	B_1g	949	860	0.00
29	B_1g	860	779	0.00
30	B_1g	739	670	0.00
31	B_1g	502	455	0.00
32	B_1g	328	297	0.00
33	B_1g	182	165	0.00
34	B_1u	3340	3027	103.50
35	B_1u	3320	3009	0.00
36	B_1u	3316	3005	4.88
37	B_1u	1801	1633	7.73
38	B_1u	1741	1578	0.00
39	B_1u	1651	1496	5.35
40	B_1u	1563	1417	0.00
41	B_1u	1508	1367	0.00
42	B_1u	1426	1293	20.52
43	B_1u	1318	1195	2.77
44	B_1u	1270	1151	0.00
45	B_1u	1247	1130	3.45
46	B_1u	878	796	0.00
47	B_1u	840	761	13.83
48	B_1u	718	651	0.00
49	B_1u	609	552	0.00
50	B_1u	408	370	3.39
51	B_2g	1108	1004	0.00
52	B_2g	1094	991	0.00
53	B_2g	974	883	0.00
54	B_2g	949	860	0.00
55	B_2g	739	670	0.00
56	B_2g	725	657	0.00
57	B_2g	502	455	0.00
58	B_2g	328	297	0.00
59	B_2g	246	223	0.00
60	B_2u	3340	3027	103.50
61	B_2u	3335	3023	0.00
62	B_2u	3316	3005	4.88
63	B_2u	1801	1633	7.73
64	B_2u	1660	1505	0.00
65	B_2u	1651	1496	5.35
66	B_2u	1508	1367	0.00
67	B_2u	1449	1313	0.00
68	B_2u	1426	1293	20.52
69	B_2u	1318	1195	2.77
70	B_2u	1273	1154	0.00
71	B_2u	1247	1130	3.45
72	B_2u	1090	988	0.00
73	B_2u	878	796	0.00
74	B_2u	840	761	13.83
75	B_2u	509	461	0.00
76	B_2u	408	370	3.39
77	B_3g	3337	3025	0.00
78	B_3g	3319	3008	0.00
79	B_3g	3315	3004	0.00
80	B_3g	1811	1641	0.00
81	B_3g	1689	1531	0.00
82	B_3g	1595	1446	0.00
83	B_3g	1559	1413	0.00
84	B_3g	1516	1374	0.00
85	B_3g	1350	1223	0.00
86	B_3g	1296	1175	0.00
87	B_3g	1264	1146	0.00
88	B_3g	1077	976	0.00
89	B_3g	1015	920	0.00
90	B_3g	727	659	0.00
91	B_3g	690	625	0.00
92	B_3g	529	479	0.00
93	B_3g	394	357	0.00
94	B_3u	1103	1000	0.00
95	B_3u	968	878	180.28
96	B_3u	922	835	0.00
97	B_3u	865	784	0.00
98	B_3u	616	559	0.00
99	B_3u	616	558	53.69
100	B_3u	330	299	0.00
101	B_3u	137	124	7.84
102	B_3u	96	87	0.00

Unscaled Zero Point Vibrational Energy (zpe) 65492.5 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 59362.4 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/Def2TZVPP

A	B	C
0.01132	0.01132	0.00566

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.422
C2	1.231	0.711
C3	1.231	-0.711
C4	0.000	-1.422
C5	-1.231	-0.711
C6	-1.231	0.711
C7	0.000	2.814
C8	2.437	1.407
C9	2.437	-1.407
C10	0.000	-2.814
C11	-2.437	-1.407
C12	-2.437	1.407
C13	1.243	3.502
C14	2.411	2.827
C15	3.654	0.675
C16	3.654	-0.675
C17	2.411	-2.827
C18	1.243	-3.502
C19	-1.243	-3.502
C20	-2.411	-2.827
C21	-3.654	-0.675
C22	-3.654	0.675
C23	-2.411	2.827
C24	-1.243	3.502
H25	1.240	4.575
H26	3.342	3.361
H27	4.582	1.214
H28	4.582	-1.214
H29	3.342	-3.361
H30	1.240	-4.575
H31	-1.240	-4.575
H32	-3.342	-3.361
H33	-4.582	-1.214
H34	-4.582	1.214
H35	-3.342	3.361
H36	-1.240	4.575

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		1.4217	2.4624	2.8433	2.4624	1.4217	1.3925	2.4372	3.7339	4.2359	3.7339	2.4372	2.4230	2.7909	3.7296	4.2126	4.8853	5.0778	5.0778	4.8853	4.2126	3.7296	2.7909	2.4230	3.3885	3.8643	4.5869	5.2860	5.8351	6.1237	6.1237	5.8351	5.2860	4.5869	3.8643	3.3885
C2	1.4217		1.4217	2.4624	2.8433	2.4624	2.4372	1.3925	2.4372	3.7339	4.2359	3.7339	2.7909	2.4230	2.4230	2.7909	3.7296	4.2126	4.8853	5.0778	5.0778	4.8853	4.2126	3.7296	3.8643	3.3885	3.3885	3.8643	4.5869	5.2860	5.8351	6.1237	6.1237	5.8351	5.2860	4.5869
C3	2.4624	1.4217		1.4217	2.4624	2.8433	3.7339	2.4372	1.3925	2.4372	3.7339	4.2359	4.2126	3.7296	2.7909	2.4230	2.4230	2.7909	3.7296	4.2126	4.8853	5.0778	5.0778	4.8853	5.2860	4.5869	3.8643	3.3885	3.3885	3.8643	4.5869	5.2860	5.8351	6.1237	6.1237	5.8351
C4	2.8433	2.4624	1.4217		1.4217	2.4624	4.2359	3.7339	2.4372	1.3925	2.4372	3.7339	5.0778	4.8853	4.2126	3.7296	2.7909	2.4230	2.4230	2.7909	3.7296	4.2126	4.8853	5.0778	6.1237	5.8351	5.2860	4.5869	3.8643	3.3885	3.3885	3.8643	4.5869	5.2860	5.8351	6.1237
C5	2.4624	2.8433	2.4624	1.4217		1.4217	3.7339	4.2359	3.7339	2.4372	1.3925	2.4372	4.8853	5.0778	5.0778	4.8853	4.2126	3.7296	2.7909	2.4230	2.4230	2.7909	3.7296	4.2126	5.8351	6.1237	6.1237	5.8351	5.2860	4.5869	3.8643	3.3885	3.3885	3.8643	4.5869	5.2860
C6	1.4217	2.4624	2.8433	2.4624	1.4217		2.4372	3.7339	4.2359	3.7339	2.4372	1.3925	3.7296	4.2126	4.8853	5.0778	5.0778	4.8853	4.2126	3.7296	2.7909	2.4230	2.4230	2.7909	4.5869	5.2860	5.8351	6.1237	6.1237	5.8351	5.2860	4.5869	3.8643	3.3885	3.3885	3.8643
C7	1.3925	2.4372	3.7339	4.2359	3.7339	2.4372		2.8142	4.8744	5.6284	4.8744	2.8142	1.4203	2.4112	4.2343	5.0520	6.1350	6.4370	6.4370	6.1350	5.0520	4.2343	2.4112	1.4203	2.1537	3.3867	4.8537	6.1009	7.0220	7.4927	7.4927	7.0220	6.1009	4.8537	3.3867	2.1537
C8	2.4372	1.3925	2.4372	3.7339	4.2359	3.7339	2.8142		2.8142	4.8744	5.6284	4.8744	2.4112	1.4203	1.4203	2.4112	4.2343	5.0520	6.1350	6.4370	6.4370	6.1350	5.0520	4.2343	3.3867	2.1537	2.1537	3.3867	4.8537	6.1009	7.0220	7.4927	7.4927	7.0220	6.1009	4.8537
C9	3.7339	2.4372	1.3925	2.4372	3.7339	4.2359	4.8744	2.8142		2.8142	4.8744	5.6284	5.0520	4.2343	2.4112	1.4203	1.4203	2.4112	4.2343	5.0520	6.1350	6.4370	6.4370	6.1350	6.1009	4.8537	3.3867	2.1537	2.1537	3.3867	4.8537	6.1009	7.0220	7.4927	7.4927	7.0220
C10	4.2359	3.7339	2.4372	1.3925	2.4372	3.7339	5.6284	4.8744	2.8142		2.8142	4.8744	6.4370	6.1350	5.0520	4.2343	2.4112	1.4203	1.4203	2.4112	4.2343	5.0520	6.1350	6.4370	7.4927	7.0220	6.1009	4.8537	3.3867	2.1537	2.1537	3.3867	4.8537	6.1009	7.0220	7.4927
C11	3.7339	4.2359	3.7339	2.4372	1.3925	2.4372	4.8744	5.6284	4.8744	2.8142		2.8142	6.1350	6.4370	6.4370	6.1350	5.0520	4.2343	2.4112	1.4203	1.4203	2.4112	4.2343	5.0520	7.0220	7.4927	7.4927	7.0220	6.1009	4.8537	3.3867	2.1537	2.1537	3.3867	4.8537	6.1009
C12	2.4372	3.7339	4.2359	3.7339	2.4372	1.3925	2.8142	4.8744	5.6284	4.8744	2.8142		4.2343	5.0520	6.1350	6.4370	6.4370	6.1350	5.0520	4.2343	2.4112	1.4203	1.4203	2.4112	4.8537	6.1009	7.0220	7.4927	7.4927	7.0220	6.1009	4.8537	3.3867	2.1537	2.1537	3.3867
C13	2.4230	2.7909	4.2126	5.0778	4.8853	3.7296	1.4203	2.4112	5.0520	6.4370	6.1350	4.2343		1.3492	3.7157	4.8224	6.4358	7.0034	7.4314	7.3079	6.4358	5.6543	3.7157	2.4855	1.0734	2.1041	4.0480	5.7782	7.1771	8.0769	8.4498	8.2538	7.4944	6.2582	4.5871	2.7049
C14	2.7909	2.4230	3.7296	4.8853	5.0778	4.2126	2.4112	1.4203	4.2343	6.1350	6.4370	5.0520	1.3492		2.4855	3.7157	5.6543	6.4358	7.3079	7.4314	7.0034	6.4358	4.8224	3.7157	2.1041	1.0734	2.7049	4.5871	6.2582	7.4944	8.2538	8.4498	8.0769	7.1771	5.7782	4.0480
C15	3.7296	2.4230	2.7909	4.2126	5.0778	4.8853	4.2343	1.4203	2.4112	5.0520	6.4370	6.1350	3.7157	2.4855		1.3492	3.7157	4.8224	6.4358	7.0034	7.4314	7.3079	6.4358	5.6543	4.5871	2.7049	1.0734	2.1041	4.0480	5.7782	7.1771	8.0769	8.4498	8.2538	7.4944	6.2582
C16	4.2126	2.7909	2.4230	3.7296	4.8853	5.0778	5.0520	2.4112	1.4203	4.2343	6.1350	6.4370	4.8224	3.7157	1.3492		2.4855	3.7157	5.6543	6.4358	7.3079	7.4314	7.0034	6.4358	5.7782	4.0480	2.1041	1.0734	2.7049	4.5871	6.2582	7.4944	8.2538	8.4498	8.0769	7.1771
C17	4.8853	3.7296	2.4230	2.7909	4.2126	5.0778	6.1350	4.2343	1.4203	2.4112	5.0520	6.4370	6.4358	5.6543	3.7157	2.4855		1.3492	3.7157	4.8224	6.4358	7.0034	7.4314	7.3079	7.4944	6.2582	4.5871	2.7049	1.0734	2.1041	4.0480	5.7782	7.1771	8.0769	8.4498	8.2538
C18	5.0778	4.2126	2.7909	2.4230	3.7296	4.8853	6.4370	5.0520	2.4112	1.4203	4.2343	6.1350	7.0034	6.4358	4.8224	3.7157	1.3492		2.4855	3.7157	5.6543	6.4358	7.3079	7.4314	8.0769	7.1771	5.7782	4.0480	2.1041	1.0734	2.7049	4.5871	6.2582	7.4944	8.2538	8.4498
C19	5.0778	4.8853	3.7296	2.4230	2.7909	4.2126	6.4370	6.1350	4.2343	1.4203	2.4112	5.0520	7.4314	7.3079	6.4358	5.6543	3.7157	2.4855		1.3492	3.7157	4.8224	6.4358	7.0034	8.4498	8.2538	7.4944	6.2582	4.5871	2.7049	1.0734	2.1041	4.0480	5.7782	7.1771	8.0769
C20	4.8853	5.0778	4.2126	2.7909	2.4230	3.7296	6.1350	6.4370	5.0520	2.4112	1.4203	4.2343	7.3079	7.4314	7.0034	6.4358	4.8224	3.7157	1.3492		2.4855	3.7157	5.6543	6.4358	8.2538	8.4498	8.0769	7.1771	5.7782	4.0480	2.1041	1.0734	2.7049	4.5871	6.2582	7.4944
C21	4.2126	5.0778	4.8853	3.7296	2.4230	2.7909	5.0520	6.4370	6.1350	4.2343	1.4203	2.4112	6.4358	7.0034	7.4314	7.3079	6.4358	5.6543	3.7157	2.4855		1.3492	3.7157	4.8224	7.1771	8.0769	8.4498	8.2538	7.4944	6.2582	4.5871	2.7049	1.0734	2.1041	4.0480	5.7782
C22	3.7296	4.8853	5.0778	4.2126	2.7909	2.4230	4.2343	6.1350	6.4370	5.0520	2.4112	1.4203	5.6543	6.4358	7.3079	7.4314	7.0034	6.4358	4.8224	3.7157	1.3492		2.4855	3.7157	6.2582	7.4944	8.2538	8.4498	8.0769	7.1771	5.7782	4.0480	2.1041	1.0734	2.7049	4.5871
C23	2.7909	4.2126	5.0778	4.8853	3.7296	2.4230	2.4112	5.0520	6.4370	6.1350	4.2343	1.4203	3.7157	4.8224	6.4358	7.0034	7.4314	7.3079	6.4358	5.6543	3.7157	2.4855		1.3492	4.0480	5.7782	7.1771	8.0769	8.4498	8.2538	7.4944	6.2582	4.5871	2.7049	1.0734	2.1041
C24	2.4230	3.7296	4.8853	5.0778	4.2126	2.7909	1.4203	4.2343	6.1350	6.4370	5.0520	2.4112	2.4855	3.7157	5.6543	6.4358	7.3079	7.4314	7.0034	6.4358	4.8224	3.7157	1.3492		2.7049	4.5871	6.2582	7.4944	8.2538	8.4498	8.0769	7.1771	5.7782	4.0480	2.1041	1.0734
H25	3.3885	3.8643	5.2860	6.1237	5.8351	4.5869	2.1537	3.3867	6.1009	7.4927	7.0220	4.8537	1.0734	2.1041	4.5871	5.7782	7.4944	8.0769	8.4498	8.2538	7.1771	6.2582	4.0480	2.7049		2.4275	4.7402	6.6844	8.2103	9.1503	9.4804	9.1644	8.2103	6.7228	4.7402	2.4799
H26	3.8643	3.3885	4.5869	5.8351	6.1237	5.2860	3.3867	2.1537	4.8537	7.0220	7.4927	6.1009	2.1041	1.0734	2.7049	4.0480	6.2582	7.1771	8.2538	8.4498	8.0769	7.4944	5.7782	4.5871	2.4275		2.4799	4.7402	6.7228	8.2103	9.1644	9.4804	9.1503	8.2103	6.6844	4.7402
H27	4.5869	3.3885	3.8643	5.2860	6.1237	5.8351	4.8537	2.1537	3.3867	6.1009	7.4927	7.0220	4.0480	2.7049	1.0734	2.1041	4.5871	5.7782	7.4944	8.0769	8.4498	8.2538	7.1771	6.2582	4.7402	2.4799		2.4275	4.7402	6.6844	8.2103	9.1503	9.4804	9.1644	8.2103	6.7228
H28	5.2860	3.8643	3.3885	4.5869	5.8351	6.1237	6.1009	3.3867	2.1537	4.8537	7.0220	7.4927	5.7782	4.5871	2.1041	1.0734	2.7049	4.0480	6.2582	7.1771	8.2538	8.4498	8.0769	7.4944	6.6844	4.7402	2.4275		2.4799	4.7402	6.7228	8.2103	9.1644	9.4804	9.1503	8.2103
H29	5.8351	4.5869	3.3885	3.8643	5.2860	6.1237	7.0220	4.8537	2.1537	3.3867	6.1009	7.4927	7.1771	6.2582	4.0480	2.7049	1.0734	2.1041	4.5871	5.7782	7.4944	8.0769	8.4498	8.2538	8.2103	6.7228	4.7402	2.4799		2.4275	4.7402	6.6844	8.2103	9.1503	9.4804	9.1644
H30	6.1237	5.2860	3.8643	3.3885	4.5869	5.8351	7.4927	6.1009	3.3867	2.1537	4.8537	7.0220	8.0769	7.4944	5.7782	4.5871	2.1041	1.0734	2.7049	4.0480	6.2582	7.1771	8.2538	8.4498	9.1503	8.2103	6.6844	4.7402	2.4275		2.4799	4.7402	6.7228	8.2103	9.1644	9.4804
H31	6.1237	5.8351	4.5869	3.3885	3.8643	5.2860	7.4927	7.0220	4.8537	2.1537	3.3867	6.1009	8.4498	8.2538	7.1771	6.2582	4.0480	2.7049	1.0734	2.1041	4.5871	5.7782	7.4944	8.0769	9.4804	9.1644	8.2103	6.7228	4.7402	2.4799		2.4275	4.7402	6.6844	8.2103	9.1503
H32	5.8351	6.1237	5.2860	3.8643	3.3885	4.5869	7.0220	7.4927	6.1009	3.3867	2.1537	4.8537	8.2538	8.4498	8.0769	7.4944	5.7782	4.5871	2.1041	1.0734	2.7049	4.0480	6.2582	7.1771	9.1644	9.4804	9.1503	8.2103	6.6844	4.7402	2.4275		2.4799	4.7402	6.7228	8.2103
H33	5.2860	6.1237	5.8351	4.5869	3.3885	3.8643	6.1009	7.4927	7.0220	4.8537	2.1537	3.3867	7.4944	8.0769	8.4498	8.2538	7.1771	6.2582	4.0480	2.7049	1.0734	2.1041	4.5871	5.7782	8.2103	9.1503	9.4804	9.1644	8.2103	6.7228	4.7402	2.4799		2.4275	4.7402	6.6844
H34	4.5869	5.8351	6.1237	5.2860	3.8643	3.3885	4.8537	7.0220	7.4927	6.1009	3.3867	2.1537	6.2582	7.1771	8.2538	8.4498	8.0769	7.4944	5.7782	4.5871	2.1041	1.0734	2.7049	4.0480	6.7228	8.2103	9.1644	9.4804	9.1503	8.2103	6.6844	4.7402	2.4275		2.4799	4.7402
H35	3.8643	5.2860	6.1237	5.8351	4.5869	3.3885	3.3867	6.1009	7.4927	7.0220	4.8537	2.1537	4.5871	5.7782	7.4944	8.0769	8.4498	8.2538	7.1771	6.2582	4.0480	2.7049	1.0734	2.1041	4.7402	6.6844	8.2103	9.1503	9.4804	9.1644	8.2103	6.7228	4.7402	2.4799		2.4275
H36	3.3885	4.5869	5.8351	6.1237	5.2860	3.8643	2.1537	4.8537	7.0220	7.4927	6.1009	3.3867	2.7049	4.0480	6.2582	7.1771	8.2538	8.4498	8.0769	7.4944	5.7782	4.5871	2.1041	1.0734	2.4799	4.7402	6.7228	8.2103	9.1644	9.4804	9.1503	8.2103	6.6844	4.7402	2.4275

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	118.951	C1	C7	C24	118.951
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.951	C2	C8	C15	118.951
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.951
C3	C9	C17	118.951	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.951	C4	C10	C19	118.951
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.951	C5	C11	C21	118.951
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.951	C6	C12	C23	118.951
C7	C13	C14	121.049	C7	C13	H25	118.802
C7	C24	C23	121.049	C7	C24	H36	118.802
C8	C14	C13	121.049	C8	C14	H26	118.802
C8	C15	C16	121.049	C8	C15	H27	118.802
C9	C16	C15	121.049	C9	C16	H28	118.802
C9	C17	C18	121.049	C9	C17	H29	118.802
C10	C18	C17	121.049	C10	C18	H30	118.802
C10	C19	C20	121.049	C10	C19	H31	118.802
C11	C20	C19	121.049	C11	C20	H32	118.802
C11	C21	C22	121.049	C11	C21	H33	118.802
C12	C22	C21	121.049	C12	C22	H34	118.802
C12	C23	C24	121.049	C12	C23	H35	118.802
C13	C7	C24	122.097	C13	C14	H26	120.150
C14	C8	C15	122.097	C14	C13	H25	120.150
C15	C16	H28	120.150	C16	C9	C17	122.097
C16	C15	H27	120.150	C17	C18	H30	120.150
C18	C10	C19	122.097	C18	C17	H29	120.150
C19	C20	H32	120.150	C20	C11	C21	122.097
C20	C19	H31	120.150	C21	C22	H34	120.150
C22	C12	C23	122.097	C22	C21	H33	120.150
C23	C24	H36	120.150	C24	C23	H35	120.150

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.005
2	C	-0.011
3	C	-0.011
4	C	0.005
5	C	-0.011
6	C	-0.011
7	C	0.019
8	C	0.024
9	C	0.024
10	C	0.019
11	C	0.024
12	C	0.024
13	C	-0.099
14	C	-0.102
15	C	-0.100
16	C	-0.100
17	C	-0.102
18	C	-0.099
19	C	-0.099
20	C	-0.102
21	C	-0.100
22	C	-0.100
23	C	-0.102
24	C	-0.099
25	H	0.092
26	H	0.092
27	H	0.092
28	H	0.092
29	H	0.092
30	H	0.092
31	H	0.092
32	H	0.092
33	H	0.092
34	H	0.092
35	H	0.092
36	H	0.092

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-147.453	0.000	0.000
y	0.000	-118.330	0.000
z	0.000	0.000	-118.330

Traceless
	x	y	z
x	-29.123	0.000	0.000
y	0.000	14.562	0.000
z	0.000	0.000	14.562

Polar
3z²-r²	29.123
x²-y²	-29.123
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	17.688	0.000	0.000
y	0.000	51.404	0.000
z	0.000	0.000	51.404

<r²> (average value of r²) Å²

<r²>	1703.368
(<r²>)^1/2	41.272

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)