CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-142.699505
Energy at 298.15K	-142.711842
HF Energy	-142.699505
Nuclear repulsion energy	857.372897

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3164	3083	0.00
2	A_1g	1617	1576	0.00
3	A_1g	1381	1346	0.00
4	A_1g	1245	1213	0.00
5	A_1g	1033	1007	0.00
6	A_1g	470	458	0.00
7	A_1u	984	959	0.00
8	A_1u	542	529	0.00
9	A_2g	3135	3055	0.00
10	A_2g	1563	1523	0.00
11	A_2g	1254	1222	0.00
12	A_2g	920	897	0.00
13	A_2g	632	616	0.00
14	A_2u	951	927	259.16
15	A_2u	619	603	49.63
16	A_2u	142	138	5.99
17	B_1g	813	793	0.00
18	B_1g	174	169	0.00
19	B_1u	3139	3059	0.00
20	B_1u	1571	1531	0.00
21	B_1u	1441	1405	0.00
22	B_1u	1169	1140	0.00
23	B_1u	674	657	0.00
24	B_1u	555	540	0.00
25	B_2g	1057	1030	0.00
26	B_2g	768	748	0.00
27	B_2g	276	269	0.00
28	B_2g	165	161	0.00
29	B_2u	3158	3078	0.00
30	B_2u	1515	1476	0.00
31	B_2u	1367	1332	0.00
32	B_2u	1201	1170	0.00
33	B_2u	1169	1139	0.00
34	B_2u	480	468	0.00
35	E_1g	1008	983	0.00
35	E_1g	1008	983	0.00
36	E_1g	919	896	0.00
36	E_1g	919	896	0.00
37	E_1g	733	715	0.00
37	E_1g	733	715	0.00
38	E_1g	483	471	0.00
38	E_1g	483	471	0.00
39	E_1g	330	321	0.00
39	E_1g	330	321	0.00
40	E_1u	3162	3081	187.09
40	E_1u	3162	3081	187.08
41	E_1u	3136	3056	11.50
41	E_1u	3136	3056	11.49
42	E_1u	1638	1596	9.02
42	E_1u	1638	1596	9.02
43	E_1u	1520	1481	2.92
43	E_1u	1520	1481	2.92
44	E_1u	1428	1392	0.88
44	E_1u	1428	1392	0.88
45	E_1u	1329	1295	25.58
45	E_1u	1329	1295	25.59
46	E_1u	1233	1202	0.94
46	E_1u	1233	1202	0.94
47	E_1u	1156	1127	10.65
47	E_1u	1156	1127	10.65
48	E_1u	807	786	0.00
48	E_1u	807	786	0.00
49	E_1u	778	758	5.81
49	E_1u	778	758	5.81
50	E_1u	380	370	3.88
50	E_1u	380	370	3.88
51	E_2g	3159	3079	0.00
51	E_2g	3159	3079	0.00
52	E_2g	3138	3058	0.00
52	E_2g	3138	3058	0.00
53	E_2g	1644	1602	0.00
53	E_2g	1644	1602	0.00
54	E_2g	1470	1433	0.00
54	E_2g	1470	1433	0.00
55	E_2g	1454	1417	0.00
55	E_2g	1454	1417	0.00
56	E_2g	1421	1385	0.00
56	E_2g	1421	1385	0.00
57	E_2g	1243	1211	0.00
57	E_2g	1243	1211	0.00
58	E_2g	1183	1153	0.00
58	E_2g	1183	1153	0.00
59	E_2g	994	969	0.00
59	E_2g	994	969	0.00
60	E_2g	685	667	0.00
60	E_2g	685	667	0.00
61	E_2g	495	482	0.00
61	E_2g	495	482	0.00
62	E_2g	368	358	0.00
62	E_2g	368	358	0.00
63	E_2u	1040	1014	0.00
63	E_2u	1040	1014	0.00
64	E_2u	892	869	0.00
64	E_2u	892	869	0.00
65	E_2u	830	809	0.00
65	E_2u	830	809	0.00
66	E_2u	605	589	0.00
66	E_2u	605	589	0.00
67	E_2u	322	314	0.00
67	E_2u	322	314	0.00
68	E_2u	95	92	0.00
68	E_2u	95	92	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61249.0 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 59687.2 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/CEP-121G

A	B	C
0.01088	0.01088	0.00544

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.443
C2	1.250	0.722
C3	1.250	-0.722
C4	0.000	-1.443
C5	-1.250	-0.722
C6	-1.250	0.722
C7	0.000	2.880
C8	2.494	1.440
C9	2.494	-1.440
C10	0.000	-2.880
C11	-2.494	-1.440
C12	-2.494	1.440
C13	1.262	3.575
C14	2.465	2.880
C15	3.727	0.695
C16	3.727	-0.695
C17	2.465	-2.880
C18	1.262	-3.575
C19	-1.262	-3.575
C20	-2.465	-2.880
C21	-3.727	-0.695
C22	-3.727	0.695
C23	-2.465	2.880
C24	-1.262	3.575
H25	1.259	4.664
H26	3.409	3.423
H27	4.669	1.241
H28	4.669	-1.241
H29	3.409	-3.423
H30	1.259	-4.664
H31	-1.259	-4.664
H32	-3.409	-3.423
H33	-4.669	-1.241
H34	-4.669	1.241
H35	-3.409	3.423
H36	-1.259	4.664

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		1.4434	2.5000	2.8868	2.5000	1.4434	1.4367	2.4942	3.8125	4.3235	3.8125	2.4942	2.4772	2.8535	3.8015	4.2969	4.9772	5.1748	5.1748	4.9772	4.2969	3.8015	2.8535	2.4772	3.4581	3.9423	4.6733	5.3857	5.9417	6.2359	6.2359	5.9417	5.3857	4.6733	3.9423	3.4581
C2	1.4434		1.4434	2.5000	2.8868	2.5000	2.4942	1.4367	2.4942	3.8125	4.3235	3.8125	2.8535	2.4772	2.4772	2.8535	3.8015	4.2969	4.9772	5.1748	5.1748	4.9772	4.2969	3.8015	3.9423	3.4581	3.4581	3.9423	4.6733	5.3857	5.9417	6.2359	6.2359	5.9417	5.3857	4.6733
C3	2.5000	1.4434		1.4434	2.5000	2.8868	3.8125	2.4942	1.4367	2.4942	3.8125	4.3235	4.2969	3.8015	2.8535	2.4772	2.4772	2.8535	3.8015	4.2969	4.9772	5.1748	5.1748	4.9772	5.3857	4.6733	3.9423	3.4581	3.4581	3.9423	4.6733	5.3857	5.9417	6.2359	6.2359	5.9417
C4	2.8868	2.5000	1.4434		1.4434	2.5000	4.3235	3.8125	2.4942	1.4367	2.4942	3.8125	5.1748	4.9772	4.2969	3.8015	2.8535	2.4772	2.4772	2.8535	3.8015	4.2969	4.9772	5.1748	6.2359	5.9417	5.3857	4.6733	3.9423	3.4581	3.4581	3.9423	4.6733	5.3857	5.9417	6.2359
C5	2.5000	2.8868	2.5000	1.4434		1.4434	3.8125	4.3235	3.8125	2.4942	1.4367	2.4942	4.9772	5.1748	5.1748	4.9772	4.2969	3.8015	2.8535	2.4772	2.4772	2.8535	3.8015	4.2969	5.9417	6.2359	6.2359	5.9417	5.3857	4.6733	3.9423	3.4581	3.4581	3.9423	4.6733	5.3857
C6	1.4434	2.5000	2.8868	2.5000	1.4434		2.4942	3.8125	4.3235	3.8125	2.4942	1.4367	3.8015	4.2969	4.9772	5.1748	5.1748	4.9772	4.2969	3.8015	2.8535	2.4772	2.4772	2.8535	4.6733	5.3857	5.9417	6.2359	6.2359	5.9417	5.3857	4.6733	3.9423	3.4581	3.4581	3.9423
C7	1.4367	2.4942	3.8125	4.3235	3.8125	2.4942		2.8801	4.9884	5.7601	4.9884	2.8801	1.4406	2.4654	4.3204	5.1645	6.2658	6.5774	6.5774	6.2658	5.1645	4.3204	2.4654	1.4406	2.1837	3.4523	4.9481	6.2277	7.1659	7.6485	7.6485	7.1659	6.2277	4.9481	3.4523	2.1837
C8	2.4942	1.4367	2.4942	3.8125	4.3235	3.8125	2.8801		2.8801	4.9884	5.7601	4.9884	2.4654	1.4406	1.4406	2.4654	4.3204	5.1645	6.2658	6.5774	6.5774	6.2658	5.1645	4.3204	3.4523	2.1837	2.1837	3.4523	4.9481	6.2277	7.1659	7.6485	7.6485	7.1659	6.2277	4.9481
C9	3.8125	2.4942	1.4367	2.4942	3.8125	4.3235	4.9884	2.8801		2.8801	4.9884	5.7601	5.1645	4.3204	2.4654	1.4406	1.4406	2.4654	4.3204	5.1645	6.2658	6.5774	6.5774	6.2658	6.2277	4.9481	3.4523	2.1837	2.1837	3.4523	4.9481	6.2277	7.1659	7.6485	7.6485	7.1659
C10	4.3235	3.8125	2.4942	1.4367	2.4942	3.8125	5.7601	4.9884	2.8801		2.8801	4.9884	6.5774	6.2658	5.1645	4.3204	2.4654	1.4406	1.4406	2.4654	4.3204	5.1645	6.2658	6.5774	7.6485	7.1659	6.2277	4.9481	3.4523	2.1837	2.1837	3.4523	4.9481	6.2277	7.1659	7.6485
C11	3.8125	4.3235	3.8125	2.4942	1.4367	2.4942	4.9884	5.7601	4.9884	2.8801		2.8801	6.2658	6.5774	6.5774	6.2658	5.1645	4.3204	2.4654	1.4406	1.4406	2.4654	4.3204	5.1645	7.1659	7.6485	7.6485	7.1659	6.2277	4.9481	3.4523	2.1837	2.1837	3.4523	4.9481	6.2277
C12	2.4942	3.8125	4.3235	3.8125	2.4942	1.4367	2.8801	4.9884	5.7601	4.9884	2.8801		4.3204	5.1645	6.2658	6.5774	6.5774	6.2658	5.1645	4.3204	2.4654	1.4406	1.4406	2.4654	4.9481	6.2277	7.1659	7.6485	7.6485	7.1659	6.2277	4.9481	3.4523	2.1837	2.1837	3.4523
C13	2.4772	2.8535	4.2969	5.1748	4.9772	3.8015	1.4406	2.4654	5.1645	6.5774	6.2658	4.3204		1.3898	3.7913	4.9307	6.5668	7.1504	7.5826	7.4542	6.5668	5.7606	3.7913	2.5235	1.0888	2.1531	4.1299	5.8997	7.3201	8.2392	8.6163	8.4137	7.6401	6.3733	4.6736	2.7463
C14	2.8535	2.4772	3.8015	4.9772	5.1748	4.2969	2.4654	1.4406	4.3204	6.2658	6.5774	5.1645	1.3898		2.5235	3.7913	5.7606	6.5668	7.4542	7.5826	7.1504	6.5668	4.9307	3.7913	2.1531	1.0888	2.7463	4.6736	6.3733	7.6401	8.4137	8.6163	8.2392	7.3201	5.8997	4.1299
C15	3.8015	2.4772	2.8535	4.2969	5.1748	4.9772	4.3204	1.4406	2.4654	5.1645	6.5774	6.2658	3.7913	2.5235		1.3898	3.7913	4.9307	6.5668	7.1504	7.5826	7.4542	6.5668	5.7606	4.6736	2.7463	1.0888	2.1531	4.1299	5.8997	7.3201	8.2392	8.6163	8.4137	7.6401	6.3733
C16	4.2969	2.8535	2.4772	3.8015	4.9772	5.1748	5.1645	2.4654	1.4406	4.3204	6.2658	6.5774	4.9307	3.7913	1.3898		2.5235	3.7913	5.7606	6.5668	7.4542	7.5826	7.1504	6.5668	5.8997	4.1299	2.1531	1.0888	2.7463	4.6736	6.3733	7.6401	8.4137	8.6163	8.2392	7.3201
C17	4.9772	3.8015	2.4772	2.8535	4.2969	5.1748	6.2658	4.3204	1.4406	2.4654	5.1645	6.5774	6.5668	5.7606	3.7913	2.5235		1.3898	3.7913	4.9307	6.5668	7.1504	7.5826	7.4542	7.6401	6.3733	4.6736	2.7463	1.0888	2.1531	4.1299	5.8997	7.3201	8.2392	8.6163	8.4137
C18	5.1748	4.2969	2.8535	2.4772	3.8015	4.9772	6.5774	5.1645	2.4654	1.4406	4.3204	6.2658	7.1504	6.5668	4.9307	3.7913	1.3898		2.5235	3.7913	5.7606	6.5668	7.4542	7.5826	8.2392	7.3201	5.8997	4.1299	2.1531	1.0888	2.7463	4.6736	6.3733	7.6401	8.4137	8.6163
C19	5.1748	4.9772	3.8015	2.4772	2.8535	4.2969	6.5774	6.2658	4.3204	1.4406	2.4654	5.1645	7.5826	7.4542	6.5668	5.7606	3.7913	2.5235		1.3898	3.7913	4.9307	6.5668	7.1504	8.6163	8.4137	7.6401	6.3733	4.6736	2.7463	1.0888	2.1531	4.1299	5.8997	7.3201	8.2392
C20	4.9772	5.1748	4.2969	2.8535	2.4772	3.8015	6.2658	6.5774	5.1645	2.4654	1.4406	4.3204	7.4542	7.5826	7.1504	6.5668	4.9307	3.7913	1.3898		2.5235	3.7913	5.7606	6.5668	8.4137	8.6163	8.2392	7.3201	5.8997	4.1299	2.1531	1.0888	2.7463	4.6736	6.3733	7.6401
C21	4.2969	5.1748	4.9772	3.8015	2.4772	2.8535	5.1645	6.5774	6.2658	4.3204	1.4406	2.4654	6.5668	7.1504	7.5826	7.4542	6.5668	5.7606	3.7913	2.5235		1.3898	3.7913	4.9307	7.3201	8.2392	8.6163	8.4137	7.6401	6.3733	4.6736	2.7463	1.0888	2.1531	4.1299	5.8997
C22	3.8015	4.9772	5.1748	4.2969	2.8535	2.4772	4.3204	6.2658	6.5774	5.1645	2.4654	1.4406	5.7606	6.5668	7.4542	7.5826	7.1504	6.5668	4.9307	3.7913	1.3898		2.5235	3.7913	6.3733	7.6401	8.4137	8.6163	8.2392	7.3201	5.8997	4.1299	2.1531	1.0888	2.7463	4.6736
C23	2.8535	4.2969	5.1748	4.9772	3.8015	2.4772	2.4654	5.1645	6.5774	6.2658	4.3204	1.4406	3.7913	4.9307	6.5668	7.1504	7.5826	7.4542	6.5668	5.7606	3.7913	2.5235		1.3898	4.1299	5.8997	7.3201	8.2392	8.6163	8.4137	7.6401	6.3733	4.6736	2.7463	1.0888	2.1531
C24	2.4772	3.8015	4.9772	5.1748	4.2969	2.8535	1.4406	4.3204	6.2658	6.5774	5.1645	2.4654	2.5235	3.7913	5.7606	6.5668	7.4542	7.5826	7.1504	6.5668	4.9307	3.7913	1.3898		2.7463	4.6736	6.3733	7.6401	8.4137	8.6163	8.2392	7.3201	5.8997	4.1299	2.1531	1.0888
H25	3.4581	3.9423	5.3857	6.2359	5.9417	4.6733	2.1837	3.4523	6.2277	7.6485	7.1659	4.9481	1.0888	2.1531	4.6736	5.8997	7.6401	8.2392	8.6163	8.4137	7.3201	6.3733	4.1299	2.7463		2.4825	4.8311	6.8188	8.3676	9.3280	9.6621	9.3378	8.3676	6.8455	4.8311	2.5190
H26	3.9423	3.4581	4.6733	5.9417	6.2359	5.3857	3.4523	2.1837	4.9481	7.1659	7.6485	6.2277	2.1531	1.0888	2.7463	4.1299	6.3733	7.3201	8.4137	8.6163	8.2392	7.6401	5.8997	4.6736	2.4825		2.5190	4.8311	6.8455	8.3676	9.3378	9.6621	9.3280	8.3676	6.8188	4.8311
H27	4.6733	3.4581	3.9423	5.3857	6.2359	5.9417	4.9481	2.1837	3.4523	6.2277	7.6485	7.1659	4.1299	2.7463	1.0888	2.1531	4.6736	5.8997	7.6401	8.2392	8.6163	8.4137	7.3201	6.3733	4.8311	2.5190		2.4825	4.8311	6.8188	8.3676	9.3280	9.6621	9.3378	8.3676	6.8455
H28	5.3857	3.9423	3.4581	4.6733	5.9417	6.2359	6.2277	3.4523	2.1837	4.9481	7.1659	7.6485	5.8997	4.6736	2.1531	1.0888	2.7463	4.1299	6.3733	7.3201	8.4137	8.6163	8.2392	7.6401	6.8188	4.8311	2.4825		2.5190	4.8311	6.8455	8.3676	9.3378	9.6621	9.3280	8.3676
H29	5.9417	4.6733	3.4581	3.9423	5.3857	6.2359	7.1659	4.9481	2.1837	3.4523	6.2277	7.6485	7.3201	6.3733	4.1299	2.7463	1.0888	2.1531	4.6736	5.8997	7.6401	8.2392	8.6163	8.4137	8.3676	6.8455	4.8311	2.5190		2.4825	4.8311	6.8188	8.3676	9.3280	9.6621	9.3378
H30	6.2359	5.3857	3.9423	3.4581	4.6733	5.9417	7.6485	6.2277	3.4523	2.1837	4.9481	7.1659	8.2392	7.6401	5.8997	4.6736	2.1531	1.0888	2.7463	4.1299	6.3733	7.3201	8.4137	8.6163	9.3280	8.3676	6.8188	4.8311	2.4825		2.5190	4.8311	6.8455	8.3676	9.3378	9.6621
H31	6.2359	5.9417	4.6733	3.4581	3.9423	5.3857	7.6485	7.1659	4.9481	2.1837	3.4523	6.2277	8.6163	8.4137	7.3201	6.3733	4.1299	2.7463	1.0888	2.1531	4.6736	5.8997	7.6401	8.2392	9.6621	9.3378	8.3676	6.8455	4.8311	2.5190		2.4825	4.8311	6.8188	8.3676	9.3280
H32	5.9417	6.2359	5.3857	3.9423	3.4581	4.6733	7.1659	7.6485	6.2277	3.4523	2.1837	4.9481	8.4137	8.6163	8.2392	7.6401	5.8997	4.6736	2.1531	1.0888	2.7463	4.1299	6.3733	7.3201	9.3378	9.6621	9.3280	8.3676	6.8188	4.8311	2.4825		2.5190	4.8311	6.8455	8.3676
H33	5.3857	6.2359	5.9417	4.6733	3.4581	3.9423	6.2277	7.6485	7.1659	4.9481	2.1837	3.4523	7.6401	8.2392	8.6163	8.4137	7.3201	6.3733	4.1299	2.7463	1.0888	2.1531	4.6736	5.8997	8.3676	9.3280	9.6621	9.3378	8.3676	6.8455	4.8311	2.5190		2.4825	4.8311	6.8188
H34	4.6733	5.9417	6.2359	5.3857	3.9423	3.4581	4.9481	7.1659	7.6485	6.2277	3.4523	2.1837	6.3733	7.3201	8.4137	8.6163	8.2392	7.6401	5.8997	4.6736	2.1531	1.0888	2.7463	4.1299	6.8455	8.3676	9.3378	9.6621	9.3280	8.3676	6.8188	4.8311	2.4825		2.5190	4.8311
H35	3.9423	5.3857	6.2359	5.9417	4.6733	3.4581	3.4523	6.2277	7.6485	7.1659	4.9481	2.1837	4.6736	5.8997	7.6401	8.2392	8.6163	8.4137	7.3201	6.3733	4.1299	2.7463	1.0888	2.1531	4.8311	6.8188	8.3676	9.3280	9.6621	9.3378	8.3676	6.8455	4.8311	2.5190		2.4825
H36	3.4581	4.6733	5.9417	6.2359	5.3857	3.9423	2.1837	4.9481	7.1659	7.6485	6.2277	3.4523	2.7463	4.1299	6.3733	7.3201	8.4137	8.6163	8.2392	7.6401	5.8997	4.6736	2.1531	1.0888	2.5190	4.8311	6.8455	8.3676	9.3378	9.6621	9.3280	8.3676	6.8188	4.8311	2.4825

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	118.852	C1	C7	C24	118.852
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.852	C2	C8	C15	118.852
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.852
C3	C9	C17	118.852	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.852	C4	C10	C19	118.852
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.852	C5	C11	C21	118.852
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.852	C6	C12	C23	118.852
C7	C13	C14	121.148	C7	C13	H25	118.734
C7	C24	C23	121.148	C7	C24	H36	118.734
C8	C14	C13	121.148	C8	C14	H26	118.734
C8	C15	C16	121.148	C8	C15	H27	118.734
C9	C16	C15	121.148	C9	C16	H28	118.734
C9	C17	C18	121.148	C9	C17	H29	118.734
C10	C18	C17	121.148	C10	C18	H30	118.734
C10	C19	C20	121.148	C10	C19	H31	118.734
C11	C20	C19	121.148	C11	C20	H32	118.734
C11	C21	C22	121.148	C11	C21	H33	118.734
C12	C22	C21	121.148	C12	C22	H34	118.734
C12	C23	C24	121.148	C12	C23	H35	118.734
C13	C7	C24	122.296	C13	C14	H26	120.119
C14	C8	C15	122.296	C14	C13	H25	120.119
C15	C16	H28	120.119	C16	C9	C17	122.296
C16	C15	H27	120.119	C17	C18	H30	120.119
C18	C10	C19	122.296	C18	C17	H29	120.119
C19	C20	H32	120.119	C20	C11	C21	122.296
C20	C19	H31	120.119	C21	C22	H34	120.119
C22	C12	C23	122.296	C22	C21	H33	120.119
C23	C24	H36	120.119	C24	C23	H35	120.119

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.147
2	C	0.147
3	C	0.147
4	C	0.147
5	C	0.147
6	C	0.147
7	C	0.252
8	C	0.252
9	C	0.252
10	C	0.252
11	C	0.252
12	C	0.252
13	C	-0.380
14	C	-0.380
15	C	-0.380
16	C	-0.380
17	C	-0.380
18	C	-0.380
19	C	-0.380
20	C	-0.380
21	C	-0.380
22	C	-0.380
23	C	-0.380
24	C	-0.380
25	H	0.180
26	H	0.180
27	H	0.180
28	H	0.180
29	H	0.180
30	H	0.180
31	H	0.180
32	H	0.180
33	H	0.180
34	H	0.180
35	H	0.180
36	H	0.180

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-118.292	0.000	0.000
y	0.000	-118.292	0.000
z	0.000	0.000	-146.063

Traceless
	x	y	z
x	13.885	0.000	0.000
y	0.000	13.885	0.000
z	0.000	0.000	-27.771

Polar
3z²-r²	-55.542
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	57.310	0.000	0.000
y	0.000	57.308	0.000
z	0.000	0.000	14.095

<r²> (average value of r²) Å²

<r²>	1298.770
(<r²>)^1/2	36.038

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)