CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-920.898727
Energy at 298.15K	-920.911150
HF Energy	-920.898727
Nuclear repulsion energy	1833.183680

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3218	3094	0.00
2	A_1g	1671	1607	0.00
3	A_1g	1429	1374	0.00
4	A_1g	1246	1198	0.00
5	A_1g	1058	1017	0.00
6	A_1g	494	475	0.00
7	A_1u	977	939	0.00
8	A_1u	537	516	0.00
9	A_2g	3197	3074	0.00
10	A_2g	1602	1540	0.00
11	A_2g	1246	1198	0.00
12	A_2g	936	900	0.00
13	A_2g	637	612	0.00
14	A_2u	887	853	119.66
15	A_2u	575	553	33.67
16	A_2u	129	124	6.18
17	B_1g	786	756	0.00
18	B_1g	167	161	0.00
19	B_1u	3199	3076	0.00
20	B_1u	1623	1561	0.00
21	B_1u	1433	1378	0.00
22	B_1u	1178	1133	0.00
23	B_1u	684	658	0.00
24	B_1u	565	543	0.00
25	B_2g	999	960	0.00
26	B_2g	924	888	0.00
27	B_2g	672	646	0.00
28	B_2g	229	220	0.00
29	B_2u	3215	3092	0.00
30	B_2u	1566	1506	0.00
31	B_2u	1412	1357	0.00
32	B_2u	1247	1199	0.00
33	B_2u	1154	1110	0.00
34	B_2u	479	460	0.00
35	E_1g	983	946	0.00
35	E_1g	983	946	0.00
36	E_1g	870	836	0.00
36	E_1g	870	836	0.00
37	E_1g	692	665	0.00
37	E_1g	692	665	0.00
38	E_1g	463	445	0.00
38	E_1g	463	445	0.00
39	E_1g	303	291	0.00
39	E_1g	303	291	0.00
40	E_1u	3217	3093	69.40
40	E_1u	3217	3093	69.40
41	E_1u	3198	3074	4.92
41	E_1u	3198	3074	4.92
42	E_1u	1692	1626	10.77
42	E_1u	1692	1626	10.78
43	E_1u	1556	1496	3.26
43	E_1u	1556	1496	3.26
44	E_1u	1477	1420	0.47
44	E_1u	1477	1420	0.47
45	E_1u	1345	1294	25.09
45	E_1u	1345	1294	25.09
46	E_1u	1238	1191	0.26
46	E_1u	1238	1191	0.26
47	E_1u	1151	1107	13.38
47	E_1u	1151	1107	13.38
48	E_1u	835	803	0.00
48	E_1u	835	803	0.00
49	E_1u	781	751	6.61
49	E_1u	781	751	6.61
50	E_1u	385	371	3.58
50	E_1u	385	371	3.58
51	E_2g	3216	3092	0.00
51	E_2g	3216	3092	0.00
52	E_2g	3199	3075	0.00
52	E_2g	3199	3075	0.00
53	E_2g	1698	1633	0.00
53	E_2g	1698	1633	0.00
54	E_2g	1507	1449	0.00
54	E_2g	1507	1449	0.00
55	E_2g	1502	1444	0.00
55	E_2g	1502	1444	0.00
56	E_2g	1438	1383	0.00
56	E_2g	1438	1383	0.00
57	E_2g	1266	1217	0.00
57	E_2g	1266	1217	0.00
58	E_2g	1171	1126	0.00
58	E_2g	1171	1126	0.00
59	E_2g	1017	978	0.00
59	E_2g	1017	978	0.00
60	E_2g	692	666	0.00
60	E_2g	692	666	0.00
61	E_2g	495	475	0.00
61	E_2g	495	475	0.00
62	E_2g	370	356	0.00
62	E_2g	370	356	0.00
63	E_2u	993	955	0.00
63	E_2u	993	955	0.00
64	E_2u	860	827	0.00
64	E_2u	860	827	0.00
65	E_2u	802	771	0.00
65	E_2u	802	771	0.00
66	E_2u	566	544	0.00
66	E_2u	566	544	0.00
67	E_2u	306	294	0.00
67	E_2u	306	294	0.00
68	E_2u	89	86	0.00
68	E_2u	89	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 62057.3 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 59668.1 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 PBE1PBE/cc-pVDZ

A	B	C
0.01116	0.01116	0.00558

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.425
C2	1.234	0.712
C3	1.234	-0.712
C4	0.000	-1.425
C5	-1.234	-0.712
C6	-1.234	0.712
C7	0.000	2.842
C8	2.462	1.421
C9	2.462	-1.421
C10	0.000	-2.842
C11	-2.462	-1.421
C12	-2.462	1.421
C13	1.245	3.528
C14	2.433	2.843
C15	3.678	0.685
C16	3.678	-0.685
C17	2.433	-2.843
C18	1.245	-3.528
C19	-1.245	-3.528
C20	-2.433	-2.843
C21	-3.678	-0.685
C22	-3.678	0.685
C23	-2.433	2.843
C24	-1.245	3.528
H25	1.242	4.620
H26	3.381	3.386
H27	4.622	1.235
H28	4.622	-1.235
H29	3.381	-3.386
H30	1.242	-4.620
H31	-1.242	-4.620
H32	-3.381	-3.386
H33	-4.622	-1.235
H34	-4.622	1.235
H35	-3.381	3.386
H36	-1.242	4.620

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		1.4247	2.4676	2.8494	2.4676	1.4247	1.4177	2.4615	3.7627	4.2670	3.7627	2.4615	2.4443	2.8156	3.7516	4.2403	4.9119	5.1068	5.1068	4.9119	4.2403	3.7516	2.8156	2.4443	3.4285	3.9081	4.6261	5.3328	5.8793	6.1713	6.1713	5.8793	5.3328	4.6261	3.9081	3.4285
C2	1.4247		1.4247	2.4676	2.8494	2.4676	2.4615	1.4177	2.4615	3.7627	4.2670	3.7627	2.8156	2.4443	2.4443	2.8156	3.7516	4.2403	4.9119	5.1068	5.1068	4.9119	4.2403	3.7516	3.9081	3.4285	3.4285	3.9081	4.6261	5.3328	5.8793	6.1713	6.1713	5.8793	5.3328	4.6261
C3	2.4676	1.4247		1.4247	2.4676	2.8494	3.7627	2.4615	1.4177	2.4615	3.7627	4.2670	4.2403	3.7516	2.8156	2.4443	2.4443	2.8156	3.7516	4.2403	4.9119	5.1068	5.1068	4.9119	5.3328	4.6261	3.9081	3.4285	3.4285	3.9081	4.6261	5.3328	5.8793	6.1713	6.1713	5.8793
C4	2.8494	2.4676	1.4247		1.4247	2.4676	4.2670	3.7627	2.4615	1.4177	2.4615	3.7627	5.1068	4.9119	4.2403	3.7516	2.8156	2.4443	2.4443	2.8156	3.7516	4.2403	4.9119	5.1068	6.1713	5.8793	5.3328	4.6261	3.9081	3.4285	3.4285	3.9081	4.6261	5.3328	5.8793	6.1713
C5	2.4676	2.8494	2.4676	1.4247		1.4247	3.7627	4.2670	3.7627	2.4615	1.4177	2.4615	4.9119	5.1068	5.1068	4.9119	4.2403	3.7516	2.8156	2.4443	2.4443	2.8156	3.7516	4.2403	5.8793	6.1713	6.1713	5.8793	5.3328	4.6261	3.9081	3.4285	3.4285	3.9081	4.6261	5.3328
C6	1.4247	2.4676	2.8494	2.4676	1.4247		2.4615	3.7627	4.2670	3.7627	2.4615	1.4177	3.7516	4.2403	4.9119	5.1068	5.1068	4.9119	4.2403	3.7516	2.8156	2.4443	2.4443	2.8156	4.6261	5.3328	5.8793	6.1713	6.1713	5.8793	5.3328	4.6261	3.9081	3.4285	3.4285	3.9081
C7	1.4177	2.4615	3.7627	4.2670	3.7627	2.4615		2.8423	4.9231	5.6847	4.9231	2.8423	1.4217	2.4325	4.2638	5.0963	6.1835	6.4909	6.4909	6.1835	5.0963	4.2638	2.4325	1.4217	2.1687	3.4239	4.8937	6.1635	7.0862	7.5654	7.5654	7.0862	6.1635	4.8937	3.4239	2.1687
C8	2.4615	1.4177	2.4615	3.7627	4.2670	3.7627	2.8423		2.8423	4.9231	5.6847	4.9231	2.4325	1.4217	1.4217	2.4325	4.2638	5.0963	6.1835	6.4909	6.4909	6.1835	5.0963	4.2638	3.4239	2.1687	2.1687	3.4239	4.8937	6.1635	7.0862	7.5654	7.5654	7.0862	6.1635	4.8938
C9	3.7627	2.4615	1.4177	2.4615	3.7627	4.2670	4.9231	2.8423		2.8423	4.9231	5.6847	5.0963	4.2638	2.4325	1.4217	1.4217	2.4325	4.2638	5.0963	6.1835	6.4909	6.4909	6.1835	6.1635	4.8937	3.4239	2.1687	2.1687	3.4239	4.8938	6.1635	7.0862	7.5654	7.5654	7.0862
C10	4.2670	3.7627	2.4615	1.4177	2.4615	3.7627	5.6847	4.9231	2.8423		2.8423	4.9231	6.4909	6.1835	5.0963	4.2638	2.4325	1.4217	1.4217	2.4325	4.2638	5.0963	6.1835	6.4909	7.5654	7.0862	6.1635	4.8937	3.4239	2.1687	2.1687	3.4239	4.8937	6.1635	7.0862	7.5654
C11	3.7627	4.2670	3.7627	2.4615	1.4177	2.4615	4.9231	5.6847	4.9231	2.8423		2.8423	6.1835	6.4909	6.4909	6.1835	5.0963	4.2638	2.4325	1.4217	1.4217	2.4325	4.2638	5.0963	7.0862	7.5654	7.5654	7.0862	6.1635	4.8938	3.4239	2.1687	2.1687	3.4239	4.8937	6.1635
C12	2.4615	3.7627	4.2670	3.7627	2.4615	1.4177	2.8423	4.9231	5.6847	4.9231	2.8423		4.2638	5.0963	6.1835	6.4909	6.4909	6.1835	5.0963	4.2638	2.4325	1.4217	1.4217	2.4325	4.8938	6.1635	7.0862	7.5654	7.5654	7.0862	6.1635	4.8937	3.4239	2.1687	2.1687	3.4239
C13	2.4443	2.8156	4.2403	5.1068	4.9119	3.7516	1.4217	2.4325	5.0963	6.4909	6.1835	4.2638		1.3707	3.7413	4.8650	6.4801	7.0558	7.4826	7.3560	6.4801	5.6851	3.7413	2.4910	1.0925	2.1399	4.0817	5.8384	7.2356	8.1483	8.5195	8.3184	7.5574	6.2998	4.6283	2.7165
C14	2.8156	2.4443	3.7516	4.9119	5.1068	4.2403	2.4325	1.4217	4.2638	6.1835	6.4909	5.0963	1.3707		2.4910	3.7413	5.6851	6.4801	7.3560	7.4826	7.0558	6.4801	4.8650	3.7413	2.1399	1.0925	2.7165	4.6283	6.2998	7.5574	8.3184	8.5195	8.1483	7.2356	5.8384	4.0817
C15	3.7516	2.4443	2.8156	4.2403	5.1068	4.9119	4.2638	1.4217	2.4325	5.0963	6.4909	6.1835	3.7413	2.4910		1.3707	3.7413	4.8650	6.4801	7.0558	7.4826	7.3560	6.4801	5.6851	4.6283	2.7165	1.0925	2.1399	4.0817	5.8384	7.2356	8.1483	8.5195	8.3184	7.5574	6.2998
C16	4.2403	2.8156	2.4443	3.7516	4.9119	5.1068	5.0963	2.4325	1.4217	4.2638	6.1835	6.4909	4.8650	3.7413	1.3707		2.4910	3.7413	5.6851	6.4801	7.3560	7.4826	7.0558	6.4801	5.8384	4.0817	2.1399	1.0925	2.7165	4.6283	6.2998	7.5574	8.3184	8.5195	8.1483	7.2356
C17	4.9119	3.7516	2.4443	2.8156	4.2403	5.1068	6.1835	4.2638	1.4217	2.4325	5.0963	6.4909	6.4801	5.6851	3.7413	2.4910		1.3707	3.7413	4.8650	6.4801	7.0558	7.4826	7.3560	7.5574	6.2998	4.6283	2.7165	1.0925	2.1399	4.0817	5.8384	7.2356	8.1483	8.5195	8.3184
C18	5.1068	4.2403	2.8156	2.4443	3.7516	4.9119	6.4909	5.0963	2.4325	1.4217	4.2638	6.1835	7.0558	6.4801	4.8650	3.7413	1.3707		2.4910	3.7413	5.6851	6.4801	7.3560	7.4826	8.1483	7.2356	5.8384	4.0817	2.1399	1.0925	2.7165	4.6283	6.2998	7.5574	8.3184	8.5195
C19	5.1068	4.9119	3.7516	2.4443	2.8156	4.2403	6.4909	6.1835	4.2638	1.4217	2.4325	5.0963	7.4826	7.3560	6.4801	5.6851	3.7413	2.4910		1.3707	3.7413	4.8650	6.4801	7.0558	8.5195	8.3184	7.5574	6.2998	4.6283	2.7165	1.0925	2.1399	4.0817	5.8384	7.2356	8.1483
C20	4.9119	5.1068	4.2403	2.8156	2.4443	3.7516	6.1835	6.4909	5.0963	2.4325	1.4217	4.2638	7.3560	7.4826	7.0558	6.4801	4.8650	3.7413	1.3707		2.4910	3.7413	5.6851	6.4801	8.3184	8.5195	8.1483	7.2356	5.8384	4.0817	2.1399	1.0925	2.7165	4.6283	6.2998	7.5574
C21	4.2403	5.1068	4.9119	3.7516	2.4443	2.8156	5.0963	6.4909	6.1835	4.2638	1.4217	2.4325	6.4801	7.0558	7.4826	7.3560	6.4801	5.6851	3.7413	2.4910		1.3707	3.7413	4.8650	7.2356	8.1483	8.5195	8.3184	7.5574	6.2998	4.6283	2.7165	1.0925	2.1399	4.0817	5.8384
C22	3.7516	4.9119	5.1068	4.2403	2.8156	2.4443	4.2638	6.1835	6.4909	5.0963	2.4325	1.4217	5.6851	6.4801	7.3560	7.4826	7.0558	6.4801	4.8650	3.7413	1.3707		2.4910	3.7413	6.2998	7.5574	8.3184	8.5195	8.1483	7.2356	5.8384	4.0817	2.1399	1.0925	2.7165	4.6283
C23	2.8156	4.2403	5.1068	4.9119	3.7516	2.4443	2.4325	5.0963	6.4909	6.1835	4.2638	1.4217	3.7413	4.8650	6.4801	7.0558	7.4826	7.3560	6.4801	5.6851	3.7413	2.4910		1.3707	4.0817	5.8384	7.2356	8.1483	8.5195	8.3184	7.5574	6.2998	4.6283	2.7165	1.0925	2.1399
C24	2.4443	3.7516	4.9119	5.1068	4.2403	2.8156	1.4217	4.2638	6.1835	6.4909	5.0963	2.4325	2.4910	3.7413	5.6851	6.4801	7.3560	7.4826	7.0558	6.4801	4.8650	3.7413	1.3707		2.7165	4.6283	6.2998	7.5574	8.3184	8.5195	8.1483	7.2356	5.8384	4.0817	2.1399	1.0925
H25	3.4285	3.9081	5.3328	6.1713	5.8793	4.6261	2.1687	3.4239	6.1635	7.5654	7.0862	4.8938	1.0925	2.1399	4.6283	5.8384	7.5574	8.1483	8.5195	8.3184	7.2356	6.2998	4.0817	2.7165		2.4698	4.7844	6.7612	8.2867	9.2409	9.5687	9.2445	8.2867	6.7710	4.7844	2.4833
H26	3.9081	3.4285	4.6261	5.8793	6.1713	5.3328	3.4239	2.1687	4.8937	7.0862	7.5654	6.1635	2.1399	1.0925	2.7165	4.0817	6.2998	7.2356	8.3184	8.5195	8.1483	7.5574	5.8384	4.6283	2.4698		2.4833	4.7844	6.7710	8.2867	9.2445	9.5687	9.2409	8.2867	6.7612	4.7844
H27	4.6261	3.4285	3.9081	5.3328	6.1713	5.8793	4.8937	2.1687	3.4239	6.1635	7.5654	7.0862	4.0817	2.7165	1.0925	2.1399	4.6283	5.8384	7.5574	8.1483	8.5195	8.3184	7.2356	6.2998	4.7844	2.4833		2.4698	4.7844	6.7612	8.2867	9.2409	9.5687	9.2445	8.2867	6.7710
H28	5.3328	3.9081	3.4285	4.6261	5.8793	6.1713	6.1635	3.4239	2.1687	4.8937	7.0862	7.5654	5.8384	4.6283	2.1399	1.0925	2.7165	4.0817	6.2998	7.2356	8.3184	8.5195	8.1483	7.5574	6.7612	4.7844	2.4698		2.4833	4.7844	6.7710	8.2867	9.2445	9.5687	9.2409	8.2867
H29	5.8793	4.6261	3.4285	3.9081	5.3328	6.1713	7.0862	4.8937	2.1687	3.4239	6.1635	7.5654	7.2356	6.2998	4.0817	2.7165	1.0925	2.1399	4.6283	5.8384	7.5574	8.1483	8.5195	8.3184	8.2867	6.7710	4.7844	2.4833		2.4698	4.7844	6.7612	8.2867	9.2409	9.5687	9.2445
H30	6.1713	5.3328	3.9081	3.4285	4.6261	5.8793	7.5654	6.1635	3.4239	2.1687	4.8938	7.0862	8.1483	7.5574	5.8384	4.6283	2.1399	1.0925	2.7165	4.0817	6.2998	7.2356	8.3184	8.5195	9.2409	8.2867	6.7612	4.7844	2.4698		2.4833	4.7844	6.7710	8.2867	9.2445	9.5687
H31	6.1713	5.8793	4.6261	3.4285	3.9081	5.3328	7.5654	7.0862	4.8938	2.1687	3.4239	6.1635	8.5195	8.3184	7.2356	6.2998	4.0817	2.7165	1.0925	2.1399	4.6283	5.8384	7.5574	8.1483	9.5687	9.2445	8.2867	6.7710	4.7844	2.4833		2.4698	4.7844	6.7612	8.2867	9.2409
H32	5.8793	6.1713	5.3328	3.9081	3.4285	4.6261	7.0862	7.5654	6.1635	3.4239	2.1687	4.8937	8.3184	8.5195	8.1483	7.5574	5.8384	4.6283	2.1399	1.0925	2.7165	4.0817	6.2998	7.2356	9.2445	9.5687	9.2409	8.2867	6.7612	4.7844	2.4698		2.4833	4.7844	6.7710	8.2867
H33	5.3328	6.1713	5.8793	4.6261	3.4285	3.9081	6.1635	7.5654	7.0862	4.8937	2.1687	3.4239	7.5574	8.1483	8.5195	8.3184	7.2356	6.2998	4.0817	2.7165	1.0925	2.1399	4.6283	5.8384	8.2867	9.2409	9.5687	9.2445	8.2867	6.7710	4.7844	2.4833		2.4698	4.7844	6.7612
H34	4.6261	5.8793	6.1713	5.3328	3.9081	3.4285	4.8937	7.0862	7.5654	6.1635	3.4239	2.1687	6.2998	7.2356	8.3184	8.5195	8.1483	7.5574	5.8384	4.6283	2.1399	1.0925	2.7165	4.0817	6.7710	8.2867	9.2445	9.5687	9.2409	8.2867	6.7612	4.7844	2.4698		2.4833	4.7844
H35	3.9081	5.3328	6.1713	5.8793	4.6261	3.4285	3.4239	6.1635	7.5654	7.0862	4.8937	2.1687	4.6283	5.8384	7.5574	8.1483	8.5195	8.3184	7.2356	6.2998	4.0817	2.7165	1.0925	2.1399	4.7844	6.7612	8.2867	9.2409	9.5687	9.2445	8.2867	6.7710	4.7844	2.4833		2.4698
H36	3.4285	4.6261	5.8793	6.1713	5.3328	3.9081	2.1687	4.8938	7.0862	7.5654	6.1635	3.4239	2.7165	4.0817	6.2998	7.2356	8.3184	8.5195	8.1483	7.5574	5.8384	4.6283	2.1399	1.0925	2.4833	4.7844	6.7710	8.2867	9.2445	9.5687	9.2409	8.2867	6.7612	4.7844	2.4698

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	118.830	C1	C7	C24	118.830
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.830	C2	C8	C15	118.830
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.830
C3	C9	C17	118.830	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.830	C4	C10	C19	118.830
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.830	C5	C11	C21	118.830
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.830	C6	C12	C23	118.830
C7	C13	C14	121.170	C7	C13	H25	118.629
C7	C24	C23	121.170	C7	C24	H36	118.629
C8	C14	C13	121.170	C8	C14	H26	118.629
C8	C15	C16	121.170	C8	C15	H27	118.629
C9	C16	C15	121.170	C9	C16	H28	118.629
C9	C17	C18	121.170	C9	C17	H29	118.629
C10	C18	C17	121.170	C10	C18	H30	118.629
C10	C19	C20	121.170	C10	C19	H31	118.629
C11	C20	C19	121.170	C11	C20	H32	118.629
C11	C21	C22	121.170	C11	C21	H33	118.629
C12	C22	C21	121.170	C12	C22	H34	118.629
C12	C23	C24	121.170	C12	C23	H35	118.629
C13	C7	C24	122.340	C13	C14	H26	120.201
C14	C8	C15	122.340	C14	C13	H25	120.201
C15	C16	H28	120.201	C16	C9	C17	122.340
C16	C15	H27	120.201	C17	C18	H30	120.201
C18	C10	C19	122.340	C18	C17	H29	120.201
C19	C20	H32	120.201	C20	C11	C21	122.340
C20	C19	H31	120.201	C21	C22	H34	120.201
C22	C12	C23	122.340	C22	C21	H33	120.201
C23	C24	H36	120.201	C24	C23	H35	120.201

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.068
2	C	0.068
3	C	0.068
4	C	0.068
5	C	0.068
6	C	0.068
7	C	-0.062
8	C	-0.062
9	C	-0.062
10	C	-0.062
11	C	-0.062
12	C	-0.062
13	C	0.009
14	C	0.009
15	C	0.009
16	C	0.009
17	C	0.009
18	C	0.009
19	C	0.009
20	C	0.009
21	C	0.009
22	C	0.009
23	C	0.009
24	C	0.009
25	H	-0.012
26	H	-0.012
27	H	-0.012
28	H	-0.012
29	H	-0.012
30	H	-0.012
31	H	-0.012
32	H	-0.012
33	H	-0.012
34	H	-0.012
35	H	-0.012
36	H	-0.012

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-115.713	0.000	0.000
y	0.000	-115.713	0.000
z	0.000	0.000	-144.236

Traceless
	x	y	z
x	14.261	0.000	0.000
y	0.000	14.261	0.000
z	0.000	0.000	-28.522

Polar
3z²-r²	-57.045
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	55.096	0.000	0.000
y	0.000	55.095	0.000
z	0.000	0.000	11.649

<r²> (average value of r²) Å²

<r²>	1724.613
(<r²>)^1/2	41.528

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: PBE1PBE/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)