CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-916.606418
Energy at 298.15K	-916.618839
HF Energy	-916.606418
Nuclear repulsion energy	1834.159674

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3233	3070	0.00
2	A_1g	1658	1575	0.00
3	A_1g	1398	1327	0.00
4	A_1g	1280	1216	0.00
5	A_1g	1062	1008	0.00
6	A_1g	490	466	0.00
7	A_1u	998	948	0.00
8	A_1u	551	524	0.00
9	A_2g	3211	3049	0.00
10	A_2g	1585	1505	0.00
11	A_2g	1299	1234	0.00
12	A_2g	972	923	0.00
13	A_2g	669	635	0.00
14	A_2u	896	851	236.94
15	A_2u	556	528	48.47
16	A_2u	124	117	9.90
17	B_1g	789	749	0.00
18	B_1g	168	160	0.00
19	B_1u	3213	3051	0.00
20	B_1u	1594	1514	0.00
21	B_1u	1484	1409	0.00
22	B_1u	1217	1155	0.00
23	B_1u	698	663	0.00
24	B_1u	578	549	0.00
25	B_2g	1026	974	0.00
26	B_2g	833	791	0.00
27	B_2g	657	624	0.00
28	B_2g	229	218	0.00
29	B_2u	3230	3067	0.00
30	B_2u	1533	1455	0.00
31	B_2u	1388	1318	0.00
32	B_2u	1225	1163	0.00
33	B_2u	1204	1143	0.00
34	B_2u	497	472	0.00
35	E_1g	1007	956	0.00
35	E_1g	1007	956	0.00
36	E_1g	875	831	0.00
36	E_1g	875	831	0.00
37	E_1g	682	648	0.00
37	E_1g	682	648	0.00
38	E_1g	463	439	0.00
38	E_1g	463	439	0.00
39	E_1g	296	281	0.00
39	E_1g	296	281	0.00
40	E_1u	3232	3069	58.07
40	E_1u	3232	3069	58.07
41	E_1u	3211	3049	2.31
41	E_1u	3211	3049	2.31
42	E_1u	1667	1583	17.49
42	E_1u	1667	1583	17.49
43	E_1u	1553	1475	2.19
43	E_1u	1553	1475	2.19
44	E_1u	1442	1369	0.35
44	E_1u	1442	1369	0.35
45	E_1u	1367	1298	28.54
45	E_1u	1367	1298	28.55
46	E_1u	1265	1202	0.76
46	E_1u	1265	1202	0.76
47	E_1u	1192	1132	8.84
47	E_1u	1192	1132	8.84
48	E_1u	838	796	0.12
48	E_1u	838	796	0.12
49	E_1u	808	768	6.54
49	E_1u	808	768	6.54
50	E_1u	395	375	3.23
50	E_1u	395	375	3.23
51	E_2g	3230	3068	0.00
51	E_2g	3230	3068	0.00
52	E_2g	3212	3050	0.00
52	E_2g	3212	3050	0.00
53	E_2g	1663	1579	0.00
53	E_2g	1663	1579	0.00
54	E_2g	1504	1428	0.00
54	E_2g	1504	1428	0.00
55	E_2g	1479	1405	0.00
55	E_2g	1479	1405	0.00
56	E_2g	1447	1374	0.00
56	E_2g	1447	1374	0.00
57	E_2g	1273	1209	0.00
57	E_2g	1273	1209	0.00
58	E_2g	1222	1160	0.00
58	E_2g	1222	1160	0.00
59	E_2g	1028	976	0.00
59	E_2g	1028	976	0.00
60	E_2g	710	674	0.00
60	E_2g	710	674	0.00
61	E_2g	511	485	0.00
61	E_2g	511	485	0.00
62	E_2g	382	362	0.00
62	E_2g	382	362	0.00
63	E_2u	1019	968	0.00
63	E_2u	1019	968	0.00
64	E_2u	837	795	0.00
64	E_2u	837	795	0.00
65	E_2u	782	743	0.00
65	E_2u	782	743	0.00
66	E_2u	550	523	0.00
66	E_2u	550	523	0.00
67	E_2u	305	290	0.00
67	E_2u	305	290	0.00
68	E_2u	91	86	0.00
68	E_2u	91	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 62307.4 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 59167.1 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 mPW1PW91/3-21G*

A	B	C
0.01117	0.01117	0.00559

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.424
C2	1.234	0.712
C3	1.234	-0.712
C4	0.000	-1.424
C5	-1.234	-0.712
C6	-1.234	0.712
C7	0.000	2.841
C8	2.461	1.421
C9	2.461	-1.421
C10	0.000	-2.841
C11	-2.461	-1.421
C12	-2.461	1.421
C13	1.246	3.527
C14	2.432	2.843
C15	3.678	0.684
C16	3.678	-0.684
C17	2.432	-2.843
C18	1.246	-3.527
C19	-1.246	-3.527
C20	-2.432	-2.843
C21	-3.678	-0.684
C22	-3.678	0.684
C23	-2.432	2.843
C24	-1.246	3.527
H25	1.240	4.611
H26	3.373	3.380
H27	4.614	1.232
H28	4.614	-1.232
H29	3.373	-3.380
H30	1.240	-4.611
H31	-1.240	-4.611
H32	-3.373	-3.380
H33	-4.614	-1.232
H34	-4.614	1.232
H35	-3.373	3.380
H36	-1.240	4.611

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		1.4244	2.4672	2.8489	2.4672	1.4244	1.4168	2.4605	3.7614	4.2656	3.7614	2.4605	2.4442	2.8150	3.7514	4.2394	4.9114	5.1060	5.1060	4.9114	4.2394	3.7514	2.8150	2.4442	3.4197	3.8991	4.6176	5.3235	5.8702	6.1618	6.1618	5.8702	5.3235	4.6176	3.8991	3.4197
C2	1.4244		1.4244	2.4672	2.8489	2.4672	2.4605	1.4168	2.4605	3.7614	4.2656	3.7614	2.8150	2.4442	2.4442	2.8150	3.7514	4.2394	4.9114	5.1060	5.1060	4.9114	4.2394	3.7514	3.8991	3.4197	3.4197	3.8991	4.6176	5.3235	5.8702	6.1618	6.1618	5.8702	5.3235	4.6176
C3	2.4672	1.4244		1.4244	2.4672	2.8489	3.7614	2.4605	1.4168	2.4605	3.7614	4.2656	4.2394	3.7514	2.8150	2.4442	2.4442	2.8150	3.7514	4.2394	4.9114	5.1060	5.1060	4.9114	5.3235	4.6176	3.8991	3.4197	3.4197	3.8991	4.6176	5.3235	5.8702	6.1618	6.1618	5.8702
C4	2.8489	2.4672	1.4244		1.4244	2.4672	4.2656	3.7614	2.4605	1.4168	2.4605	3.7614	5.1060	4.9114	4.2394	3.7514	2.8150	2.4442	2.4442	2.8150	3.7514	4.2394	4.9114	5.1060	6.1618	5.8702	5.3235	4.6176	3.8991	3.4197	3.4197	3.8991	4.6176	5.3235	5.8702	6.1618
C5	2.4672	2.8489	2.4672	1.4244		1.4244	3.7614	4.2656	3.7614	2.4605	1.4168	2.4605	4.9114	5.1060	5.1060	4.9114	4.2394	3.7514	2.8150	2.4442	2.4442	2.8150	3.7514	4.2394	5.8702	6.1618	6.1618	5.8702	5.3235	4.6176	3.8991	3.4197	3.4197	3.8991	4.6176	5.3235
C6	1.4244	2.4672	2.8489	2.4672	1.4244		2.4605	3.7614	4.2656	3.7614	2.4605	1.4168	3.7514	4.2394	4.9114	5.1060	5.1060	4.9114	4.2394	3.7514	2.8150	2.4442	2.4442	2.8150	4.6176	5.3235	5.8702	6.1618	6.1618	5.8702	5.3235	4.6176	3.8991	3.4197	3.4197	3.8991
C7	1.4168	2.4605	3.7614	4.2656	3.7614	2.4605		2.8412	4.9211	5.6824	4.9211	2.8412	1.4224	2.4316	4.2634	5.0947	6.1822	6.4891	6.4891	6.1822	5.0947	4.2634	2.4316	1.4224	2.1613	3.4162	4.8863	6.1541	7.0766	7.5550	7.5550	7.0766	6.1541	4.8863	3.4162	2.1613
C8	2.4605	1.4168	2.4605	3.7614	4.2656	3.7614	2.8412		2.8412	4.9211	5.6824	4.9211	2.4316	1.4224	1.4224	2.4316	4.2634	5.0947	6.1822	6.4891	6.4891	6.1822	5.0947	4.2634	3.4162	2.1613	2.1613	3.4162	4.8863	6.1541	7.0766	7.5550	7.5550	7.0766	6.1541	4.8863
C9	3.7614	2.4605	1.4168	2.4605	3.7614	4.2656	4.9211	2.8412		2.8412	4.9211	5.6824	5.0947	4.2634	2.4316	1.4224	1.4224	2.4316	4.2634	5.0947	6.1822	6.4891	6.4891	6.1822	6.1541	4.8863	3.4162	2.1613	2.1613	3.4162	4.8863	6.1541	7.0766	7.5550	7.5550	7.0766
C10	4.2656	3.7614	2.4605	1.4168	2.4605	3.7614	5.6824	4.9211	2.8412		2.8412	4.9211	6.4891	6.1822	5.0947	4.2634	2.4316	1.4224	1.4224	2.4316	4.2634	5.0947	6.1822	6.4891	7.5550	7.0766	6.1541	4.8863	3.4162	2.1613	2.1613	3.4162	4.8863	6.1541	7.0766	7.5550
C11	3.7614	4.2656	3.7614	2.4605	1.4168	2.4605	4.9211	5.6824	4.9211	2.8412		2.8412	6.1822	6.4891	6.4891	6.1822	5.0947	4.2634	2.4316	1.4224	1.4224	2.4316	4.2634	5.0947	7.0766	7.5550	7.5550	7.0766	6.1541	4.8863	3.4162	2.1613	2.1613	3.4162	4.8863	6.1541
C12	2.4605	3.7614	4.2656	3.7614	2.4605	1.4168	2.8412	4.9211	5.6824	4.9211	2.8412		4.2634	5.0947	6.1822	6.4891	6.4891	6.1822	5.0947	4.2634	2.4316	1.4224	1.4224	2.4316	4.8863	6.1541	7.0766	7.5550	7.5550	7.0766	6.1541	4.8863	3.4162	2.1613	2.1613	3.4162
C13	2.4442	2.8150	4.2394	5.1060	4.9114	3.7514	1.4224	2.4316	5.0947	6.4891	6.1822	4.2634		1.3689	3.7408	4.8632	6.4793	7.0544	7.4817	7.3554	6.4793	5.6855	3.7408	2.4922	1.0841	2.1325	4.0755	5.8298	7.2270	8.1385	8.5098	8.3093	7.5487	6.2932	4.6219	2.7123
C14	2.8150	2.4442	3.7514	4.9114	5.1060	4.2394	2.4316	1.4224	4.2634	6.1822	6.4891	5.0947	1.3689		2.4922	3.7408	5.6855	6.4793	7.3554	7.4817	7.0544	6.4793	4.8632	3.7408	2.1325	1.0841	2.7123	4.6219	6.2932	7.5487	8.3093	8.5098	8.1385	7.2270	5.8298	4.0755
C15	3.7514	2.4442	2.8150	4.2394	5.1060	4.9114	4.2634	1.4224	2.4316	5.0947	6.4891	6.1822	3.7408	2.4922		1.3689	3.7408	4.8632	6.4793	7.0544	7.4817	7.3554	6.4793	5.6855	4.6219	2.7123	1.0841	2.1325	4.0755	5.8298	7.2270	8.1385	8.5098	8.3093	7.5487	6.2932
C16	4.2394	2.8150	2.4442	3.7514	4.9114	5.1060	5.0947	2.4316	1.4224	4.2634	6.1822	6.4891	4.8632	3.7408	1.3689		2.4922	3.7408	5.6855	6.4793	7.3554	7.4817	7.0544	6.4793	5.8298	4.0755	2.1325	1.0841	2.7123	4.6219	6.2932	7.5487	8.3093	8.5098	8.1385	7.2270
C17	4.9114	3.7514	2.4442	2.8150	4.2394	5.1060	6.1822	4.2634	1.4224	2.4316	5.0947	6.4891	6.4793	5.6855	3.7408	2.4922		1.3689	3.7408	4.8632	6.4793	7.0544	7.4817	7.3554	7.5487	6.2932	4.6219	2.7123	1.0841	2.1325	4.0755	5.8298	7.2270	8.1385	8.5098	8.3093
C18	5.1060	4.2394	2.8150	2.4442	3.7514	4.9114	6.4891	5.0947	2.4316	1.4224	4.2634	6.1822	7.0544	6.4793	4.8632	3.7408	1.3689		2.4922	3.7408	5.6855	6.4793	7.3554	7.4817	8.1385	7.2270	5.8298	4.0755	2.1325	1.0841	2.7123	4.6219	6.2932	7.5487	8.3093	8.5098
C19	5.1060	4.9114	3.7514	2.4442	2.8150	4.2394	6.4891	6.1822	4.2634	1.4224	2.4316	5.0947	7.4817	7.3554	6.4793	5.6855	3.7408	2.4922		1.3689	3.7408	4.8632	6.4793	7.0544	8.5098	8.3093	7.5487	6.2932	4.6219	2.7123	1.0841	2.1325	4.0755	5.8298	7.2270	8.1385
C20	4.9114	5.1060	4.2394	2.8150	2.4442	3.7514	6.1822	6.4891	5.0947	2.4316	1.4224	4.2634	7.3554	7.4817	7.0544	6.4793	4.8632	3.7408	1.3689		2.4922	3.7408	5.6855	6.4793	8.3093	8.5098	8.1385	7.2270	5.8298	4.0755	2.1325	1.0841	2.7123	4.6219	6.2932	7.5487
C21	4.2394	5.1060	4.9114	3.7514	2.4442	2.8150	5.0947	6.4891	6.1822	4.2634	1.4224	2.4316	6.4793	7.0544	7.4817	7.3554	6.4793	5.6855	3.7408	2.4922		1.3689	3.7408	4.8632	7.2270	8.1385	8.5098	8.3093	7.5487	6.2932	4.6219	2.7123	1.0841	2.1325	4.0755	5.8298
C22	3.7514	4.9114	5.1060	4.2394	2.8150	2.4442	4.2634	6.1822	6.4891	5.0947	2.4316	1.4224	5.6855	6.4793	7.3554	7.4817	7.0544	6.4793	4.8632	3.7408	1.3689		2.4922	3.7408	6.2932	7.5487	8.3093	8.5098	8.1385	7.2270	5.8298	4.0755	2.1325	1.0841	2.7123	4.6219
C23	2.8150	4.2394	5.1060	4.9114	3.7514	2.4442	2.4316	5.0947	6.4891	6.1822	4.2634	1.4224	3.7408	4.8632	6.4793	7.0544	7.4817	7.3554	6.4793	5.6855	3.7408	2.4922		1.3689	4.0755	5.8298	7.2270	8.1385	8.5098	8.3093	7.5487	6.2932	4.6219	2.7123	1.0841	2.1325
C24	2.4442	3.7514	4.9114	5.1060	4.2394	2.8150	1.4224	4.2634	6.1822	6.4891	5.0947	2.4316	2.4922	3.7408	5.6855	6.4793	7.3554	7.4817	7.0544	6.4793	4.8632	3.7408	1.3689		2.7123	4.6219	6.2932	7.5487	8.3093	8.5098	8.1385	7.2270	5.8298	4.0755	2.1325	1.0841
H25	3.4197	3.8991	5.3235	6.1618	5.8702	4.6176	2.1613	3.4162	6.1541	7.5550	7.0766	4.8863	1.0841	2.1325	4.6219	5.8298	7.5487	8.1385	8.5098	8.3093	7.2270	6.2932	4.0755	2.7123		2.4634	4.7751	6.7469	8.2708	9.2226	9.5503	9.2271	8.2708	6.7592	4.7751	2.4802
H26	3.8991	3.4197	4.6176	5.8702	6.1618	5.3235	3.4162	2.1613	4.8863	7.0766	7.5550	6.1541	2.1325	1.0841	2.7123	4.0755	6.2932	7.2270	8.3093	8.5098	8.1385	7.5487	5.8298	4.6219	2.4634		2.4802	4.7751	6.7592	8.2708	9.2271	9.5503	9.2226	8.2708	6.7469	4.7751
H27	4.6176	3.4197	3.8991	5.3235	6.1618	5.8702	4.8863	2.1613	3.4162	6.1541	7.5550	7.0766	4.0755	2.7123	1.0841	2.1325	4.6219	5.8298	7.5487	8.1385	8.5098	8.3093	7.2270	6.2932	4.7751	2.4802		2.4634	4.7751	6.7469	8.2708	9.2226	9.5503	9.2271	8.2708	6.7592
H28	5.3235	3.8991	3.4197	4.6176	5.8702	6.1618	6.1541	3.4162	2.1613	4.8863	7.0766	7.5550	5.8298	4.6219	2.1325	1.0841	2.7123	4.0755	6.2932	7.2270	8.3093	8.5098	8.1385	7.5487	6.7469	4.7751	2.4634		2.4802	4.7751	6.7592	8.2708	9.2271	9.5503	9.2226	8.2708
H29	5.8702	4.6176	3.4197	3.8991	5.3235	6.1618	7.0766	4.8863	2.1613	3.4162	6.1541	7.5550	7.2270	6.2932	4.0755	2.7123	1.0841	2.1325	4.6219	5.8298	7.5487	8.1385	8.5098	8.3093	8.2708	6.7592	4.7751	2.4802		2.4634	4.7751	6.7469	8.2708	9.2226	9.5503	9.2271
H30	6.1618	5.3235	3.8991	3.4197	4.6176	5.8702	7.5550	6.1541	3.4162	2.1613	4.8863	7.0766	8.1385	7.5487	5.8298	4.6219	2.1325	1.0841	2.7123	4.0755	6.2932	7.2270	8.3093	8.5098	9.2226	8.2708	6.7469	4.7751	2.4634		2.4802	4.7751	6.7592	8.2708	9.2271	9.5503
H31	6.1618	5.8702	4.6176	3.4197	3.8991	5.3235	7.5550	7.0766	4.8863	2.1613	3.4162	6.1541	8.5098	8.3093	7.2270	6.2932	4.0755	2.7123	1.0841	2.1325	4.6219	5.8298	7.5487	8.1385	9.5503	9.2271	8.2708	6.7592	4.7751	2.4802		2.4634	4.7751	6.7469	8.2708	9.2226
H32	5.8702	6.1618	5.3235	3.8991	3.4197	4.6176	7.0766	7.5550	6.1541	3.4162	2.1613	4.8863	8.3093	8.5098	8.1385	7.5487	5.8298	4.6219	2.1325	1.0841	2.7123	4.0755	6.2932	7.2270	9.2271	9.5503	9.2226	8.2708	6.7469	4.7751	2.4634		2.4802	4.7751	6.7592	8.2708
H33	5.3235	6.1618	5.8702	4.6176	3.4197	3.8991	6.1541	7.5550	7.0766	4.8863	2.1613	3.4162	7.5487	8.1385	8.5098	8.3093	7.2270	6.2932	4.0755	2.7123	1.0841	2.1325	4.6219	5.8298	8.2708	9.2226	9.5503	9.2271	8.2708	6.7592	4.7751	2.4802		2.4634	4.7751	6.7469
H34	4.6176	5.8702	6.1618	5.3235	3.8991	3.4197	4.8863	7.0766	7.5550	6.1541	3.4162	2.1613	6.2932	7.2270	8.3093	8.5098	8.1385	7.5487	5.8298	4.6219	2.1325	1.0841	2.7123	4.0755	6.7592	8.2708	9.2271	9.5503	9.2226	8.2708	6.7469	4.7751	2.4634		2.4802	4.7751
H35	3.8991	5.3235	6.1618	5.8702	4.6176	3.4197	3.4162	6.1541	7.5550	7.0766	4.8863	2.1613	4.6219	5.8298	7.5487	8.1385	8.5098	8.3093	7.2270	6.2932	4.0755	2.7123	1.0841	2.1325	4.7751	6.7469	8.2708	9.2226	9.5503	9.2271	8.2708	6.7592	4.7751	2.4802		2.4634
H36	3.4197	4.6176	5.8702	6.1618	5.3235	3.8991	2.1613	4.8863	7.0766	7.5550	6.1541	3.4162	2.7123	4.0755	6.2932	7.2270	8.3093	8.5098	8.1385	7.5487	5.8298	4.6219	2.1325	1.0841	2.4802	4.7751	6.7592	8.2708	9.2271	9.5503	9.2226	8.2708	6.7469	4.7751	2.4634

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	118.834	C1	C7	C24	118.834
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.834	C2	C8	C15	118.834
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.834
C3	C9	C17	118.834	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.834	C4	C10	C19	118.834
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.834	C5	C11	C21	118.834
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.834	C6	C12	C23	118.834
C7	C13	C14	121.166	C7	C13	H25	118.519
C7	C24	C23	121.166	C7	C24	H36	118.519
C8	C14	C13	121.166	C8	C14	H26	118.519
C8	C15	C16	121.166	C8	C15	H27	118.519
C9	C16	C15	121.166	C9	C16	H28	118.519
C9	C17	C18	121.166	C9	C17	H29	118.519
C10	C18	C17	121.166	C10	C18	H30	118.519
C10	C19	C20	121.166	C10	C19	H31	118.519
C11	C20	C19	121.166	C11	C20	H32	118.519
C11	C21	C22	121.166	C11	C21	H33	118.519
C12	C22	C21	121.166	C12	C22	H34	118.519
C12	C23	C24	121.166	C12	C23	H35	118.519
C13	C7	C24	122.332	C13	C14	H26	120.316
C14	C8	C15	122.332	C14	C13	H25	120.316
C15	C16	H28	120.316	C16	C9	C17	122.332
C16	C15	H27	120.316	C17	C18	H30	120.316
C18	C10	C19	122.332	C18	C17	H29	120.316
C19	C20	H32	120.316	C20	C11	C21	122.332
C20	C19	H31	120.316	C21	C22	H34	120.316
C22	C12	C23	122.332	C22	C21	H33	120.316
C23	C24	H36	120.316	C24	C23	H35	120.316

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.011
2	C	-0.011
3	C	-0.011
4	C	-0.011
5	C	-0.011
6	C	-0.011
7	C	-0.028
8	C	-0.028
9	C	-0.028
10	C	-0.028
11	C	-0.028
12	C	-0.028
13	C	-0.203
14	C	-0.203
15	C	-0.203
16	C	-0.203
17	C	-0.203
18	C	-0.203
19	C	-0.203
20	C	-0.203
21	C	-0.203
22	C	-0.203
23	C	-0.203
24	C	-0.203
25	H	0.222
26	H	0.222
27	H	0.222
28	H	0.222
29	H	0.222
30	H	0.222
31	H	0.222
32	H	0.222
33	H	0.222
34	H	0.222
35	H	0.222
36	H	0.222

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-111.522	0.000	0.000
y	0.000	-111.522	0.000
z	0.000	0.000	-148.791

Traceless
	x	y	z
x	18.635	0.000	0.000
y	0.000	18.635	0.000
z	0.000	0.000	-37.269

Polar
3z²-r²	-74.538
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	51.100	0.000	0.000
y	0.000	51.101	0.000
z	0.000	0.000	7.620

<r²> (average value of r²) Å²

<r²>	1722.242
(<r²>)^1/2	41.500

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: mPW1PW91/3-21G*

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: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)