CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-921.721511
Energy at 298.15K	-921.733703
HF Energy	-921.721511
Nuclear repulsion energy	1836.079221

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3227	3070	0.00
2	A_1g	1676	1595	0.00
3	A_1g	1421	1352	0.00
4	A_1g	1260	1199	0.00
5	A_1g	1064	1012	0.00
6	A_1g	494	470	0.00
7	A_1u	965	918	0.00
8	A_1u	534	508	0.00
9	A_2g	3206	3051	0.00
10	A_2g	1605	1527	0.00
11	A_2g	1262	1201	0.00
12	A_2g	938	893	0.00
13	A_2g	640	609	0.00
14	A_2u	883	840	161.33
15	A_2u	566	538	27.67
16	A_2u	130	124	5.24
17	B_1g	782	744	0.00
18	B_1g	167	159	0.00
19	B_1u	3208	3052	0.00
20	B_1u	1622	1543	0.00
21	B_1u	1456	1386	0.00
22	B_1u	1187	1129	0.00
23	B_1u	686	652	0.00
24	B_1u	566	538	0.00
25	B_2g	991	943	0.00
26	B_2g	783	745	0.00
27	B_2g	638	607	0.00
28	B_2g	230	218	0.00
29	B_2u	3224	3068	0.00
30	B_2u	1563	1487	0.00
31	B_2u	1410	1342	0.00
32	B_2u	1243	1183	0.00
33	B_2u	1172	1115	0.00
34	B_2u	481	458	0.00
35	E_1g	973	926	0.00
35	E_1g	973	926	0.00
36	E_1g	862	820	0.00
36	E_1g	862	820	0.00
37	E_1g	674	641	0.00
37	E_1g	674	641	0.00
38	E_1g	459	437	0.00
38	E_1g	459	437	0.00
39	E_1g	303	288	0.00
39	E_1g	303	288	0.00
40	E_1u	3226	3069	88.44
40	E_1u	3226	3069	88.46
41	E_1u	3207	3051	5.58
41	E_1u	3207	3051	5.58
42	E_1u	1693	1611	11.82
42	E_1u	1693	1611	11.82
43	E_1u	1562	1487	2.37
43	E_1u	1562	1487	2.37
44	E_1u	1470	1399	0.53
44	E_1u	1470	1399	0.53
45	E_1u	1354	1289	25.26
45	E_1u	1354	1289	25.26
46	E_1u	1252	1191	0.46
46	E_1u	1252	1191	0.46
47	E_1u	1168	1111	10.32
47	E_1u	1168	1111	10.32
48	E_1u	836	795	0.03
48	E_1u	836	795	0.03
49	E_1u	786	747	6.78
49	E_1u	786	747	6.78
50	E_1u	386	367	3.20
50	E_1u	386	367	3.20
51	E_2g	3225	3068	0.00
51	E_2g	3225	3068	0.00
52	E_2g	3208	3052	0.00
52	E_2g	3208	3052	0.00
53	E_2g	1697	1614	0.00
53	E_2g	1697	1614	0.00
54	E_2g	1509	1436	0.00
54	E_2g	1509	1436	0.00
55	E_2g	1500	1428	0.00
55	E_2g	1500	1428	0.00
56	E_2g	1450	1380	0.00
56	E_2g	1450	1380	0.00
57	E_2g	1272	1210	0.00
57	E_2g	1272	1210	0.00
58	E_2g	1191	1133	0.00
58	E_2g	1191	1133	0.00
59	E_2g	1021	972	0.00
59	E_2g	1021	972	0.00
60	E_2g	694	661	0.00
60	E_2g	694	661	0.00
61	E_2g	496	472	0.00
61	E_2g	496	472	0.00
62	E_2g	372	354	0.00
62	E_2g	372	354	0.00
63	E_2u	984	936	0.00
63	E_2u	984	936	0.00
64	E_2u	822	783	0.00
64	E_2u	822	783	0.00
65	E_2u	773	736	0.00
65	E_2u	773	736	0.00
66	E_2u	558	531	0.00
66	E_2u	558	531	0.00
67	E_2u	305	291	0.00
67	E_2u	305	291	0.00
68	E_2u	90	86	0.00
68	E_2u	90	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 62012.9 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 59005.3 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 mPW1PW91/6-31G**

A	B	C
0.01120	0.01120	0.00560

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.423
C2	1.232	0.711
C3	1.232	-0.711
C4	0.000	-1.423
C5	-1.232	-0.711
C6	-1.232	0.711
C7	0.000	2.839
C8	2.458	1.419
C9	2.458	-1.419
C10	0.000	-2.839
C11	-2.458	-1.419
C12	-2.458	1.419
C13	1.244	3.523
C14	2.429	2.839
C15	3.673	0.684
C16	3.673	-0.684
C17	2.429	-2.839
C18	1.244	-3.523
C19	-1.244	-3.523
C20	-2.429	-2.839
C21	-3.673	-0.684
C22	-3.673	0.684
C23	-2.429	2.839
C24	-1.244	3.523
H25	1.241	4.609
H26	3.371	3.379
H27	4.611	1.230
H28	4.611	-1.230
H29	3.371	-3.379
H30	1.241	-4.609
H31	-1.241	-4.609
H32	-3.371	-3.379
H33	-4.611	-1.230
H34	-4.611	1.230
H35	-3.371	3.379
H36	-1.241	4.609

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		1.4229	2.4645	2.8457	2.4645	1.4229	1.4157	2.4583	3.7578	4.2614	3.7578	2.4583	2.4410	2.8116	3.7466	4.2344	4.9054	5.0999	5.0999	4.9054	4.2344	3.7466	2.8116	2.4410	3.4188	3.8971	4.6155	5.3200	5.8666	6.1577	6.1577	5.8666	5.3200	4.6155	3.8971	3.4188
C2	1.4229		1.4229	2.4645	2.8457	2.4645	2.4583	1.4157	2.4583	3.7578	4.2614	3.7578	2.8116	2.4410	2.4410	2.8116	3.7466	4.2344	4.9054	5.0999	5.0999	4.9054	4.2344	3.7466	3.8971	3.4188	3.4188	3.8971	4.6155	5.3200	5.8666	6.1577	6.1577	5.8666	5.3200	4.6155
C3	2.4645	1.4229		1.4229	2.4645	2.8457	3.7578	2.4583	1.4157	2.4583	3.7578	4.2614	4.2344	3.7466	2.8116	2.4410	2.4410	2.8116	3.7466	4.2344	4.9054	5.0999	5.0999	4.9054	5.3200	4.6155	3.8971	3.4188	3.4188	3.8971	4.6155	5.3200	5.8666	6.1577	6.1577	5.8666
C4	2.8457	2.4645	1.4229		1.4229	2.4645	4.2614	3.7578	2.4583	1.4157	2.4583	3.7578	5.0999	4.9054	4.2344	3.7466	2.8116	2.4410	2.4410	2.8116	3.7466	4.2344	4.9054	5.0999	6.1577	5.8666	5.3200	4.6155	3.8971	3.4188	3.4188	3.8971	4.6155	5.3200	5.8666	6.1577
C5	2.4645	2.8457	2.4645	1.4229		1.4229	3.7578	4.2614	3.7578	2.4583	1.4157	2.4583	4.9054	5.0999	5.0999	4.9054	4.2344	3.7466	2.8116	2.4410	2.4410	2.8116	3.7466	4.2344	5.8666	6.1577	6.1577	5.8666	5.3200	4.6155	3.8971	3.4188	3.4188	3.8971	4.6155	5.3200
C6	1.4229	2.4645	2.8457	2.4645	1.4229		2.4583	3.7578	4.2614	3.7578	2.4583	1.4157	3.7466	4.2344	4.9054	5.0999	5.0999	4.9054	4.2344	3.7466	2.8116	2.4410	2.4410	2.8116	4.6155	5.3200	5.8666	6.1577	6.1577	5.8666	5.3200	4.6155	3.8971	3.4188	3.4188	3.8971
C7	1.4157	2.4583	3.7578	4.2614	3.7578	2.4583		2.8386	4.9166	5.6772	4.9166	2.8386	1.4199	2.4289	4.2583	5.0892	6.1753	6.4821	6.4821	6.1753	5.0892	4.2583	2.4289	1.4199	2.1615	3.4137	4.8841	6.1495	7.0723	7.5498	7.5498	7.0723	6.1495	4.8841	3.4137	2.1615
C8	2.4583	1.4157	2.4583	3.7578	4.2614	3.7578	2.8386		2.8386	4.9166	5.6772	4.9166	2.4289	1.4199	1.4199	2.4289	4.2583	5.0892	6.1753	6.4821	6.4821	6.1753	5.0892	4.2583	3.4137	2.1615	2.1615	3.4137	4.8841	6.1495	7.0723	7.5498	7.5498	7.0723	6.1495	4.8841
C9	3.7578	2.4583	1.4157	2.4583	3.7578	4.2614	4.9166	2.8386		2.8386	4.9166	5.6772	5.0892	4.2583	2.4289	1.4199	1.4199	2.4289	4.2583	5.0892	6.1753	6.4821	6.4821	6.1753	6.1495	4.8841	3.4137	2.1615	2.1615	3.4137	4.8841	6.1495	7.0723	7.5498	7.5498	7.0723
C10	4.2614	3.7578	2.4583	1.4157	2.4583	3.7578	5.6772	4.9166	2.8386		2.8386	4.9166	6.4821	6.1753	5.0892	4.2583	2.4289	1.4199	1.4199	2.4289	4.2583	5.0892	6.1753	6.4821	7.5498	7.0723	6.1495	4.8841	3.4137	2.1615	2.1615	3.4137	4.8841	6.1495	7.0723	7.5498
C11	3.7578	4.2614	3.7578	2.4583	1.4157	2.4583	4.9166	5.6772	4.9166	2.8386		2.8386	6.1753	6.4821	6.4821	6.1753	5.0892	4.2583	2.4289	1.4199	1.4199	2.4289	4.2583	5.0892	7.0723	7.5498	7.5498	7.0723	6.1495	4.8841	3.4137	2.1615	2.1615	3.4137	4.8841	6.1495
C12	2.4583	3.7578	4.2614	3.7578	2.4583	1.4157	2.8386	4.9166	5.6772	4.9166	2.8386		4.2583	5.0892	6.1753	6.4821	6.4821	6.1753	5.0892	4.2583	2.4289	1.4199	1.4199	2.4289	4.8841	6.1495	7.0723	7.5498	7.5498	7.0723	6.1495	4.8841	3.4137	2.1615	2.1615	3.4137
C13	2.4410	2.8116	4.2344	5.0999	4.9054	3.7466	1.4199	2.4289	5.0892	6.4821	6.1753	4.2583		1.3681	3.7362	4.8579	6.4713	7.0460	7.4724	7.3461	6.4713	5.6779	3.7362	2.4882	1.0855	2.1315	4.0741	5.8247	7.2220	8.1315	8.5027	8.3025	7.5416	6.2886	4.6171	2.7116
C14	2.8116	2.4410	3.7466	4.9054	5.0999	4.2344	2.4289	1.4199	4.2583	6.1753	6.4821	5.0892	1.3681		2.4882	3.7362	5.6779	6.4713	7.3461	7.4724	7.0460	6.4713	4.8579	3.7362	2.1315	1.0855	2.7116	4.6171	6.2886	7.5416	8.3025	8.5027	8.1315	7.2220	5.8247	4.0741
C15	3.7466	2.4410	2.8116	4.2344	5.0999	4.9054	4.2583	1.4199	2.4289	5.0892	6.4821	6.1753	3.7362	2.4882		1.3681	3.7362	4.8579	6.4713	7.0460	7.4724	7.3461	6.4713	5.6779	4.6171	2.7116	1.0855	2.1315	4.0741	5.8247	7.2220	8.1315	8.5027	8.3025	7.5416	6.2886
C16	4.2344	2.8116	2.4410	3.7466	4.9054	5.0999	5.0892	2.4289	1.4199	4.2583	6.1753	6.4821	4.8579	3.7362	1.3681		2.4882	3.7362	5.6779	6.4713	7.3461	7.4724	7.0460	6.4713	5.8247	4.0741	2.1315	1.0855	2.7116	4.6171	6.2886	7.5416	8.3025	8.5027	8.1315	7.2220
C17	4.9054	3.7466	2.4410	2.8116	4.2344	5.0999	6.1753	4.2583	1.4199	2.4289	5.0892	6.4821	6.4713	5.6779	3.7362	2.4882		1.3681	3.7362	4.8579	6.4713	7.0460	7.4724	7.3461	7.5416	6.2886	4.6171	2.7116	1.0855	2.1315	4.0741	5.8247	7.2220	8.1315	8.5027	8.3025
C18	5.0999	4.2344	2.8116	2.4410	3.7466	4.9054	6.4821	5.0892	2.4289	1.4199	4.2583	6.1753	7.0460	6.4713	4.8579	3.7362	1.3681		2.4882	3.7362	5.6779	6.4713	7.3461	7.4724	8.1315	7.2220	5.8247	4.0741	2.1315	1.0855	2.7116	4.6171	6.2886	7.5416	8.3025	8.5027
C19	5.0999	4.9054	3.7466	2.4410	2.8116	4.2344	6.4821	6.1753	4.2583	1.4199	2.4289	5.0892	7.4724	7.3461	6.4713	5.6779	3.7362	2.4882		1.3681	3.7362	4.8579	6.4713	7.0460	8.5027	8.3025	7.5416	6.2886	4.6171	2.7116	1.0855	2.1315	4.0741	5.8247	7.2220	8.1315
C20	4.9054	5.0999	4.2344	2.8116	2.4410	3.7466	6.1753	6.4821	5.0892	2.4289	1.4199	4.2583	7.3461	7.4724	7.0460	6.4713	4.8579	3.7362	1.3681		2.4882	3.7362	5.6779	6.4713	8.3025	8.5027	8.1315	7.2220	5.8247	4.0741	2.1315	1.0855	2.7116	4.6171	6.2886	7.5416
C21	4.2344	5.0999	4.9054	3.7466	2.4410	2.8116	5.0892	6.4821	6.1753	4.2583	1.4199	2.4289	6.4713	7.0460	7.4724	7.3461	6.4713	5.6779	3.7362	2.4882		1.3681	3.7362	4.8579	7.2220	8.1315	8.5027	8.3025	7.5416	6.2886	4.6171	2.7116	1.0855	2.1315	4.0741	5.8247
C22	3.7466	4.9054	5.0999	4.2344	2.8116	2.4410	4.2583	6.1753	6.4821	5.0892	2.4289	1.4199	5.6779	6.4713	7.3461	7.4724	7.0460	6.4713	4.8579	3.7362	1.3681		2.4882	3.7362	6.2886	7.5416	8.3025	8.5027	8.1315	7.2220	5.8247	4.0741	2.1315	1.0855	2.7116	4.6171
C23	2.8116	4.2344	5.0999	4.9054	3.7466	2.4410	2.4289	5.0892	6.4821	6.1753	4.2583	1.4199	3.7362	4.8579	6.4713	7.0460	7.4724	7.3461	6.4713	5.6779	3.7362	2.4882		1.3681	4.0741	5.8247	7.2220	8.1315	8.5027	8.3025	7.5416	6.2886	4.6171	2.7116	1.0855	2.1315
C24	2.4410	3.7466	4.9054	5.0999	4.2344	2.8116	1.4199	4.2583	6.1753	6.4821	5.0892	2.4289	2.4882	3.7362	5.6779	6.4713	7.3461	7.4724	7.0460	6.4713	4.8579	3.7362	1.3681		2.7116	4.6171	6.2886	7.5416	8.3025	8.5027	8.1315	7.2220	5.8247	4.0741	2.1315	1.0855
H25	3.4188	3.8971	5.3200	6.1577	5.8666	4.6155	2.1615	3.4137	6.1495	7.5498	7.0723	4.8841	1.0855	2.1315	4.6171	5.8247	7.5416	8.1315	8.5027	8.3025	7.2220	6.2886	4.0741	2.7116		2.4595	4.7726	6.7414	8.2664	9.2170	9.5452	9.2229	8.2664	6.7576	4.7726	2.4815
H26	3.8971	3.4188	4.6155	5.8666	6.1577	5.3200	3.4137	2.1615	4.8841	7.0723	7.5498	6.1495	2.1315	1.0855	2.7116	4.0741	6.2886	7.2220	8.3025	8.5027	8.1315	7.5416	5.8247	4.6171	2.4595		2.4815	4.7726	6.7576	8.2664	9.2229	9.5452	9.2170	8.2664	6.7414	4.7726
H27	4.6155	3.4188	3.8971	5.3200	6.1577	5.8666	4.8841	2.1615	3.4137	6.1495	7.5498	7.0723	4.0741	2.7116	1.0855	2.1315	4.6171	5.8247	7.5416	8.1315	8.5027	8.3025	7.2220	6.2886	4.7726	2.4815		2.4595	4.7726	6.7414	8.2664	9.2170	9.5452	9.2229	8.2664	6.7576
H28	5.3200	3.8971	3.4188	4.6155	5.8666	6.1577	6.1495	3.4137	2.1615	4.8841	7.0723	7.5498	5.8247	4.6171	2.1315	1.0855	2.7116	4.0741	6.2886	7.2220	8.3025	8.5027	8.1315	7.5416	6.7414	4.7726	2.4595		2.4815	4.7726	6.7576	8.2664	9.2229	9.5452	9.2170	8.2664
H29	5.8666	4.6155	3.4188	3.8971	5.3200	6.1577	7.0723	4.8841	2.1615	3.4137	6.1495	7.5498	7.2220	6.2886	4.0741	2.7116	1.0855	2.1315	4.6171	5.8247	7.5416	8.1315	8.5027	8.3025	8.2664	6.7576	4.7726	2.4815		2.4595	4.7726	6.7414	8.2664	9.2170	9.5452	9.2229
H30	6.1577	5.3200	3.8971	3.4188	4.6155	5.8666	7.5498	6.1495	3.4137	2.1615	4.8841	7.0723	8.1315	7.5416	5.8247	4.6171	2.1315	1.0855	2.7116	4.0741	6.2886	7.2220	8.3025	8.5027	9.2170	8.2664	6.7414	4.7726	2.4595		2.4815	4.7726	6.7576	8.2664	9.2229	9.5452
H31	6.1577	5.8666	4.6155	3.4188	3.8971	5.3200	7.5498	7.0723	4.8841	2.1615	3.4137	6.1495	8.5027	8.3025	7.2220	6.2886	4.0741	2.7116	1.0855	2.1315	4.6171	5.8247	7.5416	8.1315	9.5452	9.2229	8.2664	6.7576	4.7726	2.4815		2.4595	4.7726	6.7414	8.2664	9.2170
H32	5.8666	6.1577	5.3200	3.8971	3.4188	4.6155	7.0723	7.5498	6.1495	3.4137	2.1615	4.8841	8.3025	8.5027	8.1315	7.5416	5.8247	4.6171	2.1315	1.0855	2.7116	4.0741	6.2886	7.2220	9.2229	9.5452	9.2170	8.2664	6.7414	4.7726	2.4595		2.4815	4.7726	6.7576	8.2664
H33	5.3200	6.1577	5.8666	4.6155	3.4188	3.8971	6.1495	7.5498	7.0723	4.8841	2.1615	3.4137	7.5416	8.1315	8.5027	8.3025	7.2220	6.2886	4.0741	2.7116	1.0855	2.1315	4.6171	5.8247	8.2664	9.2170	9.5452	9.2229	8.2664	6.7576	4.7726	2.4815		2.4595	4.7726	6.7414
H34	4.6155	5.8666	6.1577	5.3200	3.8971	3.4188	4.8841	7.0723	7.5498	6.1495	3.4137	2.1615	6.2886	7.2220	8.3025	8.5027	8.1315	7.5416	5.8247	4.6171	2.1315	1.0855	2.7116	4.0741	6.7576	8.2664	9.2229	9.5452	9.2170	8.2664	6.7414	4.7726	2.4595		2.4815	4.7726
H35	3.8971	5.3200	6.1577	5.8666	4.6155	3.4188	3.4137	6.1495	7.5498	7.0723	4.8841	2.1615	4.6171	5.8247	7.5416	8.1315	8.5027	8.3025	7.2220	6.2886	4.0741	2.7116	1.0855	2.1315	4.7726	6.7414	8.2664	9.2170	9.5452	9.2229	8.2664	6.7576	4.7726	2.4815		2.4595
H36	3.4188	4.6155	5.8666	6.1577	5.3200	3.8971	2.1615	4.8841	7.0723	7.5498	6.1495	3.4137	2.7116	4.0741	6.2886	7.2220	8.3025	8.5027	8.1315	7.5416	5.8247	4.6171	2.1315	1.0855	2.4815	4.7726	6.7576	8.2664	9.2229	9.5452	9.2170	8.2664	6.7414	4.7726	2.4595

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	118.816	C1	C7	C24	118.816
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.816	C2	C8	C15	118.816
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.816
C3	C9	C17	118.816	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.816	C4	C10	C19	118.816
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.816	C5	C11	C21	118.816
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.816	C6	C12	C23	118.816
C7	C13	C14	121.184	C7	C13	H25	118.638
C7	C24	C23	121.184	C7	C24	H36	118.638
C8	C14	C13	121.184	C8	C14	H26	118.638
C8	C15	C16	121.184	C8	C15	H27	118.638
C9	C16	C15	121.184	C9	C16	H28	118.638
C9	C17	C18	121.184	C9	C17	H29	118.638
C10	C18	C17	121.184	C10	C18	H30	118.638
C10	C19	C20	121.184	C10	C19	H31	118.638
C11	C20	C19	121.184	C11	C20	H32	118.638
C11	C21	C22	121.184	C11	C21	H33	118.638
C12	C22	C21	121.184	C12	C22	H34	118.638
C12	C23	C24	121.184	C12	C23	H35	118.638
C13	C7	C24	122.368	C13	C14	H26	120.178
C14	C8	C15	122.368	C14	C13	H25	120.178
C15	C16	H28	120.178	C16	C9	C17	122.368
C16	C15	H27	120.178	C17	C18	H30	120.178
C18	C10	C19	122.368	C18	C17	H29	120.178
C19	C20	H32	120.178	C20	C11	C21	122.368
C20	C19	H31	120.178	C21	C22	H34	120.178
C22	C12	C23	122.368	C22	C21	H33	120.178
C23	C24	H36	120.178	C24	C23	H35	120.178

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.007
2	C	0.007
3	C	0.007
4	C	0.007
5	C	0.007
6	C	0.007
7	C	0.067
8	C	0.067
9	C	0.067
10	C	0.067
11	C	0.067
12	C	0.067
13	C	-0.166
14	C	-0.166
15	C	-0.166
16	C	-0.166
17	C	-0.166
18	C	-0.166
19	C	-0.166
20	C	-0.166
21	C	-0.166
22	C	-0.166
23	C	-0.166
24	C	-0.166
25	H	0.129
26	H	0.129
27	H	0.129
28	H	0.129
29	H	0.129
30	H	0.129
31	H	0.129
32	H	0.129
33	H	0.129
34	H	0.129
35	H	0.129
36	H	0.129

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-113.871	0.000	0.000
y	0.000	-113.871	0.000
z	0.000	0.000	-141.980

Traceless
	x	y	z
x	14.055	0.000	0.000
y	0.000	14.055	0.000
z	0.000	0.000	-28.109

Polar
3z²-r²	-56.218
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	53.364	0.000	0.000
y	0.000	53.365	0.000
z	0.000	0.000	10.473

<r²> (average value of r²) Å²

<r²>	1718.332
(<r²>)^1/2	41.453

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: mPW1PW91/6-31G**

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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Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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All results from a given calculation for C24H12 (Coronene)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)