CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-920.628009
Energy at 298.15K	-920.640576
HF Energy	-920.628009
Nuclear repulsion energy	1832.049484

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3237	3095	0.00
2	A_1g	1682	1608	0.00
3	A_1g	1445	1382	0.00
4	A_1g	1283	1226	0.00
5	A_1g	1073	1026	0.00
6	A_1g	495	473	0.00
7	A_1u	997	953	0.00
8	A_1u	545	521	0.00
9	A_2g	3213	3071	0.00
10	A_2g	1617	1545	0.00
11	A_2g	1295	1238	0.00
12	A_2g	962	919	0.00
13	A_2g	659	630	0.00
14	A_2u	910	870	225.92
15	A_2u	574	549	36.89
16	A_2u	131	125	6.63
17	B_1g	799	764	0.00
18	B_1g	170	163	0.00
19	B_1u	3215	3073	0.00
20	B_1u	1631	1559	0.00
21	B_1u	1479	1414	0.00
22	B_1u	1213	1159	0.00
23	B_1u	700	669	0.00
24	B_1u	575	549	0.00
25	B_2g	1030	985	0.00
26	B_2g	807	771	0.00
27	B_2g	657	628	0.00
28	B_2g	234	224	0.00
29	B_2u	3234	3092	0.00
30	B_2u	1577	1507	0.00
31	B_2u	1424	1361	0.00
32	B_2u	1259	1204	0.00
33	B_2u	1206	1153	0.00
34	B_2u	494	472	0.00
35	E_1g	1007	963	0.00
35	E_1g	1007	963	0.00
36	E_1g	886	847	0.00
36	E_1g	886	847	0.00
37	E_1g	688	657	0.00
37	E_1g	688	657	0.00
38	E_1g	468	448	0.00
38	E_1g	468	448	0.00
39	E_1g	306	292	0.00
39	E_1g	306	292	0.00
40	E_1u	3236	3093	102.45
40	E_1u	3236	3093	102.45
41	E_1u	3214	3072	6.64
41	E_1u	3214	3072	6.64
42	E_1u	1701	1626	12.74
42	E_1u	1701	1626	12.73
43	E_1u	1574	1505	2.10
43	E_1u	1574	1505	2.10
44	E_1u	1489	1423	0.69
44	E_1u	1489	1423	0.69
45	E_1u	1375	1314	27.42
45	E_1u	1375	1314	27.42
46	E_1u	1275	1219	0.30
46	E_1u	1275	1219	0.30
47	E_1u	1189	1137	11.21
47	E_1u	1189	1137	11.21
48	E_1u	844	807	0.04
48	E_1u	844	807	0.04
49	E_1u	805	770	5.90
49	E_1u	805	770	5.90
50	E_1u	394	377	3.18
50	E_1u	394	377	3.18
51	E_2g	3235	3092	0.00
51	E_2g	3235	3092	0.00
52	E_2g	3214	3073	0.00
52	E_2g	3214	3073	0.00
53	E_2g	1705	1630	0.00
53	E_2g	1705	1630	0.00
54	E_2g	1520	1453	0.00
54	E_2g	1520	1453	0.00
55	E_2g	1513	1447	0.00
55	E_2g	1513	1447	0.00
56	E_2g	1473	1408	0.00
56	E_2g	1473	1408	0.00
57	E_2g	1292	1235	0.00
57	E_2g	1292	1235	0.00
58	E_2g	1216	1163	0.00
58	E_2g	1216	1163	0.00
59	E_2g	1036	990	0.00
59	E_2g	1036	990	0.00
60	E_2g	710	679	0.00
60	E_2g	710	679	0.00
61	E_2g	508	486	0.00
61	E_2g	508	486	0.00
62	E_2g	380	363	0.00
62	E_2g	380	363	0.00
63	E_2u	1022	977	0.00
63	E_2u	1022	977	0.00
64	E_2u	842	805	0.00
64	E_2u	842	805	0.00
65	E_2u	789	754	0.00
65	E_2u	789	754	0.00
66	E_2u	568	542	0.00
66	E_2u	568	542	0.00
67	E_2u	311	297	0.00
67	E_2u	311	297	0.00
68	E_2u	92	88	0.00
68	E_2u	92	88	0.00

Unscaled Zero Point Vibrational Energy (zpe) 62787.3 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 60018.4 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 PBE1PBE/6-31G

A	B	C
0.01115	0.01115	0.00557

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.426
C2	1.235	0.713
C3	1.235	-0.713
C4	0.000	-1.426
C5	-1.235	-0.713
C6	-1.235	0.713
C7	0.000	2.845
C8	2.464	1.422
C9	2.464	-1.422
C10	0.000	-2.845
C11	-2.464	-1.422
C12	-2.464	1.422
C13	1.246	3.531
C14	2.435	2.845
C15	3.681	0.686
C16	3.681	-0.686
C17	2.435	-2.845
C18	1.246	-3.531
C19	-1.246	-3.531
C20	-2.435	-2.845
C21	-3.681	-0.686
C22	-3.681	0.686
C23	-2.435	2.845
C24	-1.246	3.531
H25	1.242	4.617
H26	3.378	3.384
H27	4.619	1.233
H28	4.619	-1.233
H29	3.378	-3.384
H30	1.242	-4.617
H31	-1.242	-4.617
H32	-3.378	-3.384
H33	-4.619	-1.233
H34	-4.619	1.233
H35	-3.378	3.384
H36	-1.242	4.617

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		1.4257	2.4693	2.8513	2.4693	1.4257	1.4193	2.4638	3.7660	4.2707	3.7660	2.4638	2.4469	2.8184	3.7549	4.2441	4.9161	5.1112	5.1112	4.9161	4.2441	3.7549	2.8184	2.4469	3.4246	3.9044	4.6234	5.3301	5.8772	6.1691	6.1691	5.8772	5.3301	4.6234	3.9044	3.4246
C2	1.4257		1.4257	2.4693	2.8513	2.4693	2.4638	1.4193	2.4638	3.7660	4.2707	3.7660	2.8184	2.4469	2.4469	2.8184	3.7549	4.2441	4.9161	5.1112	5.1112	4.9161	4.2441	3.7549	3.9044	3.4246	3.4246	3.9044	4.6234	5.3301	5.8772	6.1691	6.1691	5.8772	5.3301	4.6234
C3	2.4693	1.4257		1.4257	2.4693	2.8513	3.7660	2.4638	1.4193	2.4638	3.7660	4.2707	4.2441	3.7549	2.8184	2.4469	2.4469	2.8184	3.7549	4.2441	4.9161	5.1112	5.1112	4.9161	5.3301	4.6234	3.9044	3.4246	3.4246	3.9044	4.6234	5.3301	5.8772	6.1691	6.1691	5.8772
C4	2.8513	2.4693	1.4257		1.4257	2.4693	4.2707	3.7660	2.4638	1.4193	2.4638	3.7660	5.1112	4.9161	4.2441	3.7549	2.8184	2.4469	2.4469	2.8184	3.7549	4.2441	4.9161	5.1112	6.1691	5.8772	5.3301	4.6234	3.9044	3.4246	3.4246	3.9044	4.6234	5.3301	5.8772	6.1691
C5	2.4693	2.8513	2.4693	1.4257		1.4257	3.7660	4.2707	3.7660	2.4638	1.4193	2.4638	4.9161	5.1112	5.1112	4.9161	4.2441	3.7549	2.8184	2.4469	2.4469	2.8184	3.7549	4.2441	5.8772	6.1691	6.1691	5.8772	5.3301	4.6234	3.9044	3.4246	3.4246	3.9044	4.6234	5.3301
C6	1.4257	2.4693	2.8513	2.4693	1.4257		2.4638	3.7660	4.2707	3.7660	2.4638	1.4193	3.7549	4.2441	4.9161	5.1112	5.1112	4.9161	4.2441	3.7549	2.8184	2.4469	2.4469	2.8184	4.6234	5.3301	5.8772	6.1691	6.1691	5.8772	5.3301	4.6234	3.9044	3.4246	3.4246	3.9044
C7	1.4193	2.4638	3.7660	4.2707	3.7660	2.4638		2.8450	4.9277	5.6900	4.9277	2.8450	1.4229	2.4349	4.2677	5.1011	6.1892	6.4969	6.4969	6.1892	5.1011	4.2677	2.4349	1.4229	2.1639	3.4205	4.8925	6.1621	7.0858	7.5648	7.5648	7.0858	6.1621	4.8925	3.4205	2.1639
C8	2.4638	1.4193	2.4638	3.7660	4.2707	3.7660	2.8450		2.8450	4.9277	5.6900	4.9277	2.4349	1.4229	1.4229	2.4349	4.2677	5.1011	6.1892	6.4969	6.4969	6.1892	5.1011	4.2677	3.4205	2.1639	2.1639	3.4205	4.8925	6.1621	7.0858	7.5648	7.5648	7.0858	6.1621	4.8925
C9	3.7660	2.4638	1.4193	2.4638	3.7660	4.2707	4.9277	2.8450		2.8450	4.9277	5.6900	5.1011	4.2677	2.4349	1.4229	1.4229	2.4349	4.2677	5.1011	6.1892	6.4969	6.4969	6.1892	6.1621	4.8925	3.4205	2.1639	2.1639	3.4205	4.8925	6.1621	7.0858	7.5648	7.5648	7.0858
C10	4.2707	3.7660	2.4638	1.4193	2.4638	3.7660	5.6900	4.9277	2.8450		2.8450	4.9277	6.4969	6.1892	5.1011	4.2677	2.4349	1.4229	1.4229	2.4349	4.2677	5.1011	6.1892	6.4969	7.5648	7.0858	6.1621	4.8925	3.4205	2.1639	2.1639	3.4205	4.8925	6.1621	7.0858	7.5648
C11	3.7660	4.2707	3.7660	2.4638	1.4193	2.4638	4.9277	5.6900	4.9277	2.8450		2.8450	6.1892	6.4969	6.4969	6.1892	5.1011	4.2677	2.4349	1.4229	1.4229	2.4349	4.2677	5.1011	7.0858	7.5648	7.5648	7.0858	6.1621	4.8925	3.4205	2.1639	2.1639	3.4205	4.8925	6.1621
C12	2.4638	3.7660	4.2707	3.7660	2.4638	1.4193	2.8450	4.9277	5.6900	4.9277	2.8450		4.2677	5.1011	6.1892	6.4969	6.4969	6.1892	5.1011	4.2677	2.4349	1.4229	1.4229	2.4349	4.8925	6.1621	7.0858	7.5648	7.5648	7.0858	6.1621	4.8925	3.4205	2.1639	2.1639	3.4205
C13	2.4469	2.8184	4.2441	5.1112	4.9161	3.7549	1.4229	2.4349	5.1011	6.4969	6.1892	4.2677		1.3722	3.7448	4.8698	6.4861	7.0625	7.4896	7.3628	6.4861	5.6902	3.7448	2.4930	1.0860	2.1364	4.0813	5.8376	7.2361	8.1485	8.5199	8.3188	7.5571	6.2999	4.6267	2.7148
C14	2.8184	2.4469	3.7549	4.9161	5.1112	4.2441	2.4349	1.4229	4.2677	6.1892	6.4969	5.1011	1.3722		2.4930	3.7448	5.6902	6.4861	7.3628	7.4896	7.0625	6.4861	4.8698	3.7448	2.1364	1.0860	2.7148	4.6267	6.2999	7.5571	8.3188	8.5199	8.1485	7.2361	5.8376	4.0813
C15	3.7549	2.4469	2.8184	4.2441	5.1112	4.9161	4.2677	1.4229	2.4349	5.1011	6.4969	6.1892	3.7448	2.4930		1.3722	3.7448	4.8698	6.4861	7.0625	7.4896	7.3628	6.4861	5.6902	4.6267	2.7148	1.0860	2.1364	4.0813	5.8376	7.2361	8.1485	8.5199	8.3188	7.5571	6.2999
C16	4.2441	2.8184	2.4469	3.7549	4.9161	5.1112	5.1011	2.4349	1.4229	4.2677	6.1892	6.4969	4.8698	3.7448	1.3722		2.4930	3.7448	5.6902	6.4861	7.3628	7.4896	7.0625	6.4861	5.8376	4.0813	2.1364	1.0860	2.7148	4.6267	6.2999	7.5571	8.3188	8.5199	8.1485	7.2361
C17	4.9161	3.7549	2.4469	2.8184	4.2441	5.1112	6.1892	4.2677	1.4229	2.4349	5.1011	6.4969	6.4861	5.6902	3.7448	2.4930		1.3722	3.7448	4.8698	6.4861	7.0625	7.4896	7.3628	7.5571	6.2999	4.6267	2.7148	1.0860	2.1364	4.0813	5.8376	7.2361	8.1485	8.5199	8.3188
C18	5.1112	4.2441	2.8184	2.4469	3.7549	4.9161	6.4969	5.1011	2.4349	1.4229	4.2677	6.1892	7.0625	6.4861	4.8698	3.7448	1.3722		2.4930	3.7448	5.6902	6.4861	7.3628	7.4896	8.1485	7.2361	5.8376	4.0813	2.1364	1.0860	2.7148	4.6267	6.2999	7.5571	8.3188	8.5199
C19	5.1112	4.9161	3.7549	2.4469	2.8184	4.2441	6.4969	6.1892	4.2677	1.4229	2.4349	5.1011	7.4896	7.3628	6.4861	5.6902	3.7448	2.4930		1.3722	3.7448	4.8698	6.4861	7.0625	8.5199	8.3188	7.5571	6.2999	4.6267	2.7148	1.0860	2.1364	4.0813	5.8376	7.2361	8.1485
C20	4.9161	5.1112	4.2441	2.8184	2.4469	3.7549	6.1892	6.4969	5.1011	2.4349	1.4229	4.2677	7.3628	7.4896	7.0625	6.4861	4.8698	3.7448	1.3722		2.4930	3.7448	5.6902	6.4861	8.3188	8.5199	8.1485	7.2361	5.8376	4.0813	2.1364	1.0860	2.7148	4.6267	6.2999	7.5571
C21	4.2441	5.1112	4.9161	3.7549	2.4469	2.8184	5.1011	6.4969	6.1892	4.2677	1.4229	2.4349	6.4861	7.0625	7.4896	7.3628	6.4861	5.6902	3.7448	2.4930		1.3722	3.7448	4.8698	7.2361	8.1485	8.5199	8.3188	7.5571	6.2999	4.6267	2.7148	1.0860	2.1364	4.0813	5.8376
C22	3.7549	4.9161	5.1112	4.2441	2.8184	2.4469	4.2677	6.1892	6.4969	5.1011	2.4349	1.4229	5.6902	6.4861	7.3628	7.4896	7.0625	6.4861	4.8698	3.7448	1.3722		2.4930	3.7448	6.2999	7.5571	8.3188	8.5199	8.1485	7.2361	5.8376	4.0813	2.1364	1.0860	2.7148	4.6267
C23	2.8184	4.2441	5.1112	4.9161	3.7549	2.4469	2.4349	5.1011	6.4969	6.1892	4.2677	1.4229	3.7448	4.8698	6.4861	7.0625	7.4896	7.3628	6.4861	5.6902	3.7448	2.4930		1.3722	4.0813	5.8376	7.2361	8.1485	8.5199	8.3188	7.5571	6.2999	4.6267	2.7148	1.0860	2.1364
C24	2.4469	3.7549	4.9161	5.1112	4.2441	2.8184	1.4229	4.2677	6.1892	6.4969	5.1011	2.4349	2.4930	3.7448	5.6902	6.4861	7.3628	7.4896	7.0625	6.4861	4.8698	3.7448	1.3722		2.7148	4.6267	6.2999	7.5571	8.3188	8.5199	8.1485	7.2361	5.8376	4.0813	2.1364	1.0860
H25	3.4246	3.9044	5.3301	6.1691	5.8772	4.6234	2.1639	3.4205	6.1621	7.5648	7.0858	4.8925	1.0860	2.1364	4.6267	5.8376	7.5571	8.1485	8.5199	8.3188	7.2361	6.2999	4.0813	2.7148		2.4667	4.7812	6.7557	8.2814	9.2344	9.5625	9.2389	8.2814	6.7677	4.7812	2.4832
H26	3.9044	3.4246	4.6234	5.8772	6.1691	5.3301	3.4205	2.1639	4.8925	7.0858	7.5648	6.1621	2.1364	1.0860	2.7148	4.0813	6.2999	7.2361	8.3188	8.5199	8.1485	7.5571	5.8376	4.6267	2.4667		2.4832	4.7812	6.7677	8.2814	9.2389	9.5625	9.2344	8.2814	6.7557	4.7812
H27	4.6234	3.4246	3.9044	5.3301	6.1691	5.8772	4.8925	2.1639	3.4205	6.1621	7.5648	7.0858	4.0813	2.7148	1.0860	2.1364	4.6267	5.8376	7.5571	8.1485	8.5199	8.3188	7.2361	6.2999	4.7812	2.4832		2.4667	4.7812	6.7557	8.2814	9.2344	9.5625	9.2389	8.2814	6.7677
H28	5.3301	3.9044	3.4246	4.6234	5.8772	6.1691	6.1621	3.4205	2.1639	4.8925	7.0858	7.5648	5.8376	4.6267	2.1364	1.0860	2.7148	4.0813	6.2999	7.2361	8.3188	8.5199	8.1485	7.5571	6.7557	4.7812	2.4667		2.4832	4.7812	6.7677	8.2814	9.2389	9.5625	9.2344	8.2814
H29	5.8772	4.6234	3.4246	3.9044	5.3301	6.1691	7.0858	4.8925	2.1639	3.4205	6.1621	7.5648	7.2361	6.2999	4.0813	2.7148	1.0860	2.1364	4.6267	5.8376	7.5571	8.1485	8.5199	8.3188	8.2814	6.7677	4.7812	2.4832		2.4667	4.7812	6.7557	8.2814	9.2344	9.5625	9.2389
H30	6.1691	5.3301	3.9044	3.4246	4.6234	5.8772	7.5648	6.1621	3.4205	2.1639	4.8925	7.0858	8.1485	7.5571	5.8376	4.6267	2.1364	1.0860	2.7148	4.0813	6.2999	7.2361	8.3188	8.5199	9.2344	8.2814	6.7557	4.7812	2.4667		2.4832	4.7812	6.7677	8.2814	9.2389	9.5625
H31	6.1691	5.8772	4.6234	3.4246	3.9044	5.3301	7.5648	7.0858	4.8925	2.1639	3.4205	6.1621	8.5199	8.3188	7.2361	6.2999	4.0813	2.7148	1.0860	2.1364	4.6267	5.8376	7.5571	8.1485	9.5625	9.2389	8.2814	6.7677	4.7812	2.4832		2.4667	4.7812	6.7557	8.2814	9.2344
H32	5.8772	6.1691	5.3301	3.9044	3.4246	4.6234	7.0858	7.5648	6.1621	3.4205	2.1639	4.8925	8.3188	8.5199	8.1485	7.5571	5.8376	4.6267	2.1364	1.0860	2.7148	4.0813	6.2999	7.2361	9.2389	9.5625	9.2344	8.2814	6.7557	4.7812	2.4667		2.4832	4.7812	6.7677	8.2814
H33	5.3301	6.1691	5.8772	4.6234	3.4246	3.9044	6.1621	7.5648	7.0858	4.8925	2.1639	3.4205	7.5571	8.1485	8.5199	8.3188	7.2361	6.2999	4.0813	2.7148	1.0860	2.1364	4.6267	5.8376	8.2814	9.2344	9.5625	9.2389	8.2814	6.7677	4.7812	2.4832		2.4667	4.7812	6.7557
H34	4.6234	5.8772	6.1691	5.3301	3.9044	3.4246	4.8925	7.0858	7.5648	6.1621	3.4205	2.1639	6.2999	7.2361	8.3188	8.5199	8.1485	7.5571	5.8376	4.6267	2.1364	1.0860	2.7148	4.0813	6.7677	8.2814	9.2389	9.5625	9.2344	8.2814	6.7557	4.7812	2.4667		2.4832	4.7812
H35	3.9044	5.3301	6.1691	5.8772	4.6234	3.4246	3.4205	6.1621	7.5648	7.0858	4.8925	2.1639	4.6267	5.8376	7.5571	8.1485	8.5199	8.3188	7.2361	6.2999	4.0813	2.7148	1.0860	2.1364	4.7812	6.7557	8.2814	9.2344	9.5625	9.2389	8.2814	6.7677	4.7812	2.4832		2.4667
H36	3.4246	4.6234	5.8772	6.1691	5.3301	3.9044	2.1639	4.8925	7.0858	7.5648	6.1621	3.4205	2.7148	4.0813	6.2999	7.2361	8.3188	8.5199	8.1485	7.5571	5.8376	4.6267	2.1364	1.0860	2.4832	4.7812	6.7677	8.2814	9.2389	9.5625	9.2344	8.2814	6.7557	4.7812	2.4667

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	118.835	C1	C7	C24	118.835
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.835	C2	C8	C15	118.835
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.835
C3	C9	C17	118.835	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.835	C4	C10	C19	118.835
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.835	C5	C11	C21	118.835
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.835	C6	C12	C23	118.835
C7	C13	C14	121.165	C7	C13	H25	118.576
C7	C24	C23	121.165	C7	C24	H36	118.576
C8	C14	C13	121.165	C8	C14	H26	118.576
C8	C15	C16	121.165	C8	C15	H27	118.576
C9	C16	C15	121.165	C9	C16	H28	118.576
C9	C17	C18	121.165	C9	C17	H29	118.576
C10	C18	C17	121.165	C10	C18	H30	118.576
C10	C19	C20	121.165	C10	C19	H31	118.576
C11	C20	C19	121.165	C11	C20	H32	118.576
C11	C21	C22	121.165	C11	C21	H33	118.576
C12	C22	C21	121.165	C12	C22	H34	118.576
C12	C23	C24	121.165	C12	C23	H35	118.576
C13	C7	C24	122.331	C13	C14	H26	120.258
C14	C8	C15	122.331	C14	C13	H25	120.258
C15	C16	H28	120.258	C16	C9	C17	122.331
C16	C15	H27	120.258	C17	C18	H30	120.258
C18	C10	C19	122.331	C18	C17	H29	120.258
C19	C20	H32	120.258	C20	C11	C21	122.331
C20	C19	H31	120.258	C21	C22	H34	120.258
C22	C12	C23	122.331	C22	C21	H33	120.258
C23	C24	H36	120.258	C24	C23	H35	120.258

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.025
2	C	-0.025
3	C	-0.025
4	C	-0.025
5	C	-0.025
6	C	-0.025
7	C	0.035
8	C	0.035
9	C	0.035
10	C	0.035
11	C	0.035
12	C	0.035
13	C	-0.179
14	C	-0.179
15	C	-0.179
16	C	-0.179
17	C	-0.179
18	C	-0.179
19	C	-0.179
20	C	-0.179
21	C	-0.179
22	C	-0.179
23	C	-0.179
24	C	-0.179
25	H	0.174
26	H	0.174
27	H	0.174
28	H	0.174
29	H	0.174
30	H	0.174
31	H	0.174
32	H	0.174
33	H	0.174
34	H	0.174
35	H	0.174
36	H	0.174

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-114.570	0.000	0.000
y	0.000	-114.570	0.000
z	0.000	0.000	-144.007

Traceless
	x	y	z
x	14.719	0.000	0.000
y	0.000	14.719	0.000
z	0.000	0.000	-29.438

Polar
3z²-r²	-58.875
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	52.627	0.000	0.000
y	0.000	52.627	0.000
z	0.000	0.000	9.481

<r²> (average value of r²) Å²

<r²>	1726.246
(<r²>)^1/2	41.548

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)