CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-919.266986
Energy at 298.15K
HF Energy	-916.089252
Nuclear repulsion energy	1828.076860

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3202	3043	0.00
2	A_1g	1627	1546	0.00
3	A_1g	1423	1352	0.00
4	A_1g	1257	1195	0.00
5	A_1g	1050	998	0.00
6	A_1g	485	460	0.00
7	A_1u	742	705	0.00
8	A_1u	275	262	0.00
9	A_2g	3182	3023	0.00
10	A_2g	1586	1507	0.00
11	A_2g	1252	1190	0.00
12	A_2g	894	850	0.00
13	A_2g	605	575	0.00
14	A_2u	741	704	223.28
15	A_2u	358	341	5.61
16	A_2u	121	115	8.22
17	B_1g	704	669	0.00
18	B_1g	152	145	0.00
19	B_1u	3184	3026	0.00
20	B_1u	1579	1500	0.00
21	B_1u	1446	1374	0.00
22	B_1u	1160	1103	0.00
23	B_1u	683	649	0.00
24	B_1u	545	518	0.00
25	B_2g	796	756	0.00
26	B_2g	205	195	0.00
27	B_2g	479i	455i	0.00
28	B_2g	2773i	2635i	0.00
29	B_2u	3200	3041	0.00
30	B_2u	1551	1474	0.00
31	B_2u	1476	1402	0.00
32	B_2u	1266	1203	0.00
33	B_2u	1173	1115	0.00
34	B_2u	474	450	0.00
35	E_1g	769	731	0.00
35	E_1g	769	731	0.00
36	E_1g	731	695	0.00
36	E_1g	731	695	0.00
37	E_1g	344	327	0.00
37	E_1g	344	327	0.00
38	E_1g	268	254	0.00
38	E_1g	268	254	0.00
39	E_1g	530i	504i	0.00
39	E_1g	530i	504i	0.00
40	E_1u	3201	3042	99.18
40	E_1u	3201	3042	99.18
41	E_1u	3182	3024	5.08
41	E_1u	3182	3024	5.08
42	E_1u	1653	1571	14.48
42	E_1u	1653	1571	14.48
43	E_1u	1538	1462	1.16
43	E_1u	1538	1462	1.16
44	E_1u	1471	1398	0.59
44	E_1u	1471	1398	0.59
45	E_1u	1336	1270	30.91
45	E_1u	1336	1270	30.91
46	E_1u	1247	1185	0.05
46	E_1u	1247	1185	0.05
47	E_1u	1159	1102	7.88
47	E_1u	1159	1102	7.88
48	E_1u	817	777	0.01
48	E_1u	817	777	0.01
49	E_1u	771	733	5.99
49	E_1u	771	733	5.99
50	E_1u	379	360	3.19
50	E_1u	379	360	3.19
51	E_2g	3200	3041	0.00
51	E_2g	3200	3041	0.00
52	E_2g	3183	3025	0.00
52	E_2g	3183	3025	0.00
53	E_2g	1660	1578	0.00
53	E_2g	1660	1578	0.00
54	E_2g	1511	1436	0.00
54	E_2g	1511	1436	0.00
55	E_2g	1488	1414	0.00
55	E_2g	1488	1414	0.00
56	E_2g	1434	1363	0.00
56	E_2g	1434	1363	0.00
57	E_2g	1269	1206	0.00
57	E_2g	1269	1206	0.00
58	E_2g	1184	1125	0.00
58	E_2g	1184	1125	0.00
59	E_2g	1002	952	0.00
59	E_2g	1002	952	0.00
60	E_2g	687	653	0.00
60	E_2g	687	653	0.00
61	E_2g	485	460	0.00
61	E_2g	485	460	0.00
62	E_2g	367	348	0.00
62	E_2g	367	348	0.00
63	E_2u	789	750	0.00
63	E_2u	789	750	0.00
64	E_2u	713	678	0.00
64	E_2u	713	678	0.00
65	E_2u	296	281	0.00
65	E_2u	296	281	0.00
66	E_2u	263	250	0.00
66	E_2u	263	250	0.00
67	E_2u	82	78	0.00
67	E_2u	82	78	0.00
68	E_2u	1368i	1300i	0.00
68	E_2u	1368i	1300i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 54150.3 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 51459.0 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 MP2/6-311G*

A	B	C
0.01110	0.01110	0.00555

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

Geometric Data calculated at MP2/6-311G*

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.430
C2	1.238	0.715
C3	1.238	-0.715
C4	0.000	-1.430
C5	-1.238	-0.715
C6	-1.238	0.715
C7	0.000	2.851
C8	2.469	1.425
C9	2.469	-1.425
C10	0.000	-2.851
C11	-2.469	-1.425
C12	-2.469	1.425
C13	1.250	3.542
C14	2.442	2.853
C15	3.692	0.689
C16	3.692	-0.689
C17	2.442	-2.853
C18	1.250	-3.542
C19	-1.250	-3.542
C20	-2.442	-2.853
C21	-3.692	-0.689
C22	-3.692	0.689
C23	-2.442	2.853
C24	-1.250	3.542
H25	1.244	4.631
H26	3.388	3.393
H27	4.632	1.238
H28	4.632	-1.238
H29	3.388	-3.393
H30	1.244	-4.631
H31	-1.244	-4.631
H32	-3.388	-3.393
H33	-4.632	-1.238
H34	-4.632	1.238
H35	-3.388	3.393
H36	-1.244	4.631

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		1.4299	2.4767	2.8598	2.4767	1.4299	1.4206	2.4686	3.7744	4.2804	3.7744	2.4686	2.4537	2.8266	3.7656	4.2565	4.9303	5.1261	5.1261	4.9303	4.2565	3.7656	2.8266	2.4537	3.4340	3.9157	4.6363	5.3456	5.8939	6.1869	6.1869	5.8939	5.3456	4.6363	3.9157	3.4340
C2	1.4299		1.4299	2.4767	2.8598	2.4767	2.4686	1.4206	2.4686	3.7744	4.2804	3.7744	2.8266	2.4537	2.4537	2.8266	3.7656	4.2565	4.9303	5.1261	5.1261	4.9303	4.2565	3.7656	3.9157	3.4340	3.4340	3.9157	4.6363	5.3456	5.8939	6.1869	6.1869	5.8939	5.3456	4.6363
C3	2.4767	1.4299		1.4299	2.4767	2.8598	3.7744	2.4686	1.4206	2.4686	3.7744	4.2804	4.2565	3.7656	2.8266	2.4537	2.4537	2.8266	3.7656	4.2565	4.9303	5.1261	5.1261	4.9303	5.3456	4.6363	3.9157	3.4340	3.4340	3.9157	4.6363	5.3456	5.8939	6.1869	6.1869	5.8939
C4	2.8598	2.4767	1.4299		1.4299	2.4767	4.2804	3.7744	2.4686	1.4206	2.4686	3.7744	5.1261	4.9303	4.2565	3.7656	2.8266	2.4537	2.4537	2.8266	3.7656	4.2565	4.9303	5.1261	6.1869	5.8939	5.3456	4.6363	3.9157	3.4340	3.4340	3.9157	4.6363	5.3456	5.8939	6.1869
C5	2.4767	2.8598	2.4767	1.4299		1.4299	3.7744	4.2804	3.7744	2.4686	1.4206	2.4686	4.9303	5.1261	5.1261	4.9303	4.2565	3.7656	2.8266	2.4537	2.4537	2.8266	3.7656	4.2565	5.8939	6.1869	6.1869	5.8939	5.3456	4.6363	3.9157	3.4340	3.4340	3.9157	4.6363	5.3456
C6	1.4299	2.4767	2.8598	2.4767	1.4299		2.4686	3.7744	4.2804	3.7744	2.4686	1.4206	3.7656	4.2565	4.9303	5.1261	5.1261	4.9303	4.2565	3.7656	2.8266	2.4537	2.4537	2.8266	4.6363	5.3456	5.8939	6.1869	6.1869	5.8939	5.3456	4.6363	3.9157	3.4340	3.4340	3.9157
C7	1.4206	2.4686	3.7744	4.2804	3.7744	2.4686		2.8505	4.9373	5.7011	4.9373	2.8505	1.4280	2.4423	4.2783	5.1142	6.2044	6.5131	6.5131	6.2044	5.1142	4.2783	2.4423	1.4280	2.1718	3.4313	4.9050	6.1785	7.1034	7.5839	7.5839	7.1034	6.1785	4.9050	3.4313	2.1718
C8	2.4686	1.4206	2.4686	3.7744	4.2804	3.7744	2.8505		2.8505	4.9373	5.7011	4.9373	2.4423	1.4280	1.4280	2.4423	4.2783	5.1142	6.2044	6.5131	6.5131	6.2044	5.1142	4.2783	3.4313	2.1718	2.1718	3.4313	4.9050	6.1785	7.1034	7.5839	7.5839	7.1034	6.1785	4.9050
C9	3.7744	2.4686	1.4206	2.4686	3.7744	4.2804	4.9373	2.8505		2.8505	4.9373	5.7011	5.1142	4.2783	2.4423	1.4280	1.4280	2.4423	4.2783	5.1142	6.2044	6.5131	6.5131	6.2044	6.1785	4.9050	3.4313	2.1718	2.1718	3.4313	4.9050	6.1785	7.1034	7.5839	7.5839	7.1034
C10	4.2804	3.7744	2.4686	1.4206	2.4686	3.7744	5.7011	4.9373	2.8505		2.8505	4.9373	6.5131	6.2044	5.1142	4.2783	2.4423	1.4280	1.4280	2.4423	4.2783	5.1142	6.2044	6.5131	7.5839	7.1034	6.1785	4.9050	3.4313	2.1718	2.1718	3.4313	4.9050	6.1785	7.1034	7.5839
C11	3.7744	4.2804	3.7744	2.4686	1.4206	2.4686	4.9373	5.7011	4.9373	2.8505		2.8505	6.2044	6.5131	6.5131	6.2044	5.1142	4.2783	2.4423	1.4280	1.4280	2.4423	4.2783	5.1142	7.1034	7.5839	7.5839	7.1034	6.1785	4.9050	3.4313	2.1718	2.1718	3.4313	4.9050	6.1785
C12	2.4686	3.7744	4.2804	3.7744	2.4686	1.4206	2.8505	4.9373	5.7011	4.9373	2.8505		4.2783	5.1142	6.2044	6.5131	6.5131	6.2044	5.1142	4.2783	2.4423	1.4280	1.4280	2.4423	4.9050	6.1785	7.1034	7.5839	7.5839	7.1034	6.1785	4.9050	3.4313	2.1718	2.1718	3.4313
C13	2.4537	2.8266	4.2565	5.1261	4.9303	3.7656	1.4280	2.4423	5.1142	6.5131	6.2044	4.2783		1.3771	3.7556	4.8845	6.5048	7.0831	7.5111	7.3838	6.5048	5.7060	3.7556	2.4993	1.0891	2.1437	4.0926	5.8554	7.2566	8.1722	8.5442	8.3423	7.5789	6.3169	4.6402	2.7212
C14	2.8266	2.4537	3.7656	4.9303	5.1261	4.2565	2.4423	1.4280	4.2783	6.2044	6.5131	5.1142	1.3771		2.4993	3.7556	5.7060	6.5048	7.3838	7.5111	7.0831	6.5048	4.8845	3.7556	2.1437	1.0891	2.7212	4.6402	6.3169	7.5789	8.3423	8.5442	8.1722	7.2566	5.8554	4.0926
C15	3.7656	2.4537	2.8266	4.2565	5.1261	4.9303	4.2783	1.4280	2.4423	5.1142	6.5131	6.2044	3.7556	2.4993		1.3771	3.7556	4.8845	6.5048	7.0831	7.5111	7.3838	6.5048	5.7060	4.6402	2.7212	1.0891	2.1437	4.0926	5.8554	7.2566	8.1722	8.5442	8.3423	7.5789	6.3169
C16	4.2565	2.8266	2.4537	3.7656	4.9303	5.1261	5.1142	2.4423	1.4280	4.2783	6.2044	6.5131	4.8845	3.7556	1.3771		2.4993	3.7556	5.7060	6.5048	7.3838	7.5111	7.0831	6.5048	5.8554	4.0926	2.1437	1.0891	2.7212	4.6402	6.3169	7.5789	8.3423	8.5442	8.1722	7.2566
C17	4.9303	3.7656	2.4537	2.8266	4.2565	5.1261	6.2044	4.2783	1.4280	2.4423	5.1142	6.5131	6.5048	5.7060	3.7556	2.4993		1.3771	3.7556	4.8845	6.5048	7.0831	7.5111	7.3838	7.5789	6.3169	4.6402	2.7212	1.0891	2.1437	4.0926	5.8554	7.2566	8.1722	8.5442	8.3423
C18	5.1261	4.2565	2.8266	2.4537	3.7656	4.9303	6.5131	5.1142	2.4423	1.4280	4.2783	6.2044	7.0831	6.5048	4.8845	3.7556	1.3771		2.4993	3.7556	5.7060	6.5048	7.3838	7.5111	8.1722	7.2566	5.8554	4.0926	2.1437	1.0891	2.7212	4.6402	6.3169	7.5789	8.3423	8.5442
C19	5.1261	4.9303	3.7656	2.4537	2.8266	4.2565	6.5131	6.2044	4.2783	1.4280	2.4423	5.1142	7.5111	7.3838	6.5048	5.7060	3.7556	2.4993		1.3771	3.7556	4.8845	6.5048	7.0831	8.5442	8.3423	7.5789	6.3169	4.6402	2.7212	1.0891	2.1437	4.0926	5.8554	7.2566	8.1722
C20	4.9303	5.1261	4.2565	2.8266	2.4537	3.7656	6.2044	6.5131	5.1142	2.4423	1.4280	4.2783	7.3838	7.5111	7.0831	6.5048	4.8845	3.7556	1.3771		2.4993	3.7556	5.7060	6.5048	8.3423	8.5442	8.1722	7.2566	5.8554	4.0926	2.1437	1.0891	2.7212	4.6402	6.3169	7.5789
C21	4.2565	5.1261	4.9303	3.7656	2.4537	2.8266	5.1142	6.5131	6.2044	4.2783	1.4280	2.4423	6.5048	7.0831	7.5111	7.3838	6.5048	5.7060	3.7556	2.4993		1.3771	3.7556	4.8845	7.2566	8.1722	8.5442	8.3423	7.5789	6.3169	4.6402	2.7212	1.0891	2.1437	4.0926	5.8554
C22	3.7656	4.9303	5.1261	4.2565	2.8266	2.4537	4.2783	6.2044	6.5131	5.1142	2.4423	1.4280	5.7060	6.5048	7.3838	7.5111	7.0831	6.5048	4.8845	3.7556	1.3771		2.4993	3.7556	6.3169	7.5789	8.3423	8.5442	8.1722	7.2566	5.8554	4.0926	2.1437	1.0891	2.7212	4.6402
C23	2.8266	4.2565	5.1261	4.9303	3.7656	2.4537	2.4423	5.1142	6.5131	6.2044	4.2783	1.4280	3.7556	4.8845	6.5048	7.0831	7.5111	7.3838	6.5048	5.7060	3.7556	2.4993		1.3771	4.0926	5.8554	7.2566	8.1722	8.5442	8.3423	7.5789	6.3169	4.6402	2.7212	1.0891	2.1437
C24	2.4537	3.7656	4.9303	5.1261	4.2565	2.8266	1.4280	4.2783	6.2044	6.5131	5.1142	2.4423	2.4993	3.7556	5.7060	6.5048	7.3838	7.5111	7.0831	6.5048	4.8845	3.7556	1.3771		2.7212	4.6402	6.3169	7.5789	8.3423	8.5442	8.1722	7.2566	5.8554	4.0926	2.1437	1.0891
H25	3.4340	3.9157	5.3456	6.1869	5.8939	4.6363	2.1718	3.4313	6.1785	7.5839	7.1034	4.9050	1.0891	2.1437	4.6402	5.8554	7.5789	8.1722	8.5442	8.3423	7.2566	6.3169	4.0926	2.7212		2.4758	4.7948	6.7764	8.3049	9.2613	9.5897	9.2646	8.3049	6.7854	4.7948	2.4882
H26	3.9157	3.4340	4.6363	5.8939	6.1869	5.3456	3.4313	2.1718	4.9050	7.1034	7.5839	6.1785	2.1437	1.0891	2.7212	4.0926	6.3169	7.2566	8.3423	8.5442	8.1722	7.5789	5.8554	4.6402	2.4758		2.4882	4.7948	6.7854	8.3049	9.2646	9.5897	9.2613	8.3049	6.7764	4.7948
H27	4.6363	3.4340	3.9157	5.3456	6.1869	5.8939	4.9050	2.1718	3.4313	6.1785	7.5839	7.1034	4.0926	2.7212	1.0891	2.1437	4.6402	5.8554	7.5789	8.1722	8.5442	8.3423	7.2566	6.3169	4.7948	2.4882		2.4758	4.7948	6.7764	8.3049	9.2613	9.5897	9.2646	8.3049	6.7854
H28	5.3456	3.9157	3.4340	4.6363	5.8939	6.1869	6.1785	3.4313	2.1718	4.9050	7.1034	7.5839	5.8554	4.6402	2.1437	1.0891	2.7212	4.0926	6.3169	7.2566	8.3423	8.5442	8.1722	7.5789	6.7764	4.7948	2.4758		2.4882	4.7948	6.7854	8.3049	9.2646	9.5897	9.2613	8.3049
H29	5.8939	4.6363	3.4340	3.9157	5.3456	6.1869	7.1034	4.9050	2.1718	3.4313	6.1785	7.5839	7.2566	6.3169	4.0926	2.7212	1.0891	2.1437	4.6402	5.8554	7.5789	8.1722	8.5442	8.3423	8.3049	6.7854	4.7948	2.4882		2.4758	4.7948	6.7764	8.3049	9.2613	9.5897	9.2646
H30	6.1869	5.3456	3.9157	3.4340	4.6363	5.8939	7.5839	6.1785	3.4313	2.1718	4.9050	7.1034	8.1722	7.5789	5.8554	4.6402	2.1437	1.0891	2.7212	4.0926	6.3169	7.2566	8.3423	8.5442	9.2613	8.3049	6.7764	4.7948	2.4758		2.4882	4.7948	6.7854	8.3049	9.2646	9.5897
H31	6.1869	5.8939	4.6363	3.4340	3.9157	5.3456	7.5839	7.1034	4.9050	2.1718	3.4313	6.1785	8.5442	8.3423	7.2566	6.3169	4.0926	2.7212	1.0891	2.1437	4.6402	5.8554	7.5789	8.1722	9.5897	9.2646	8.3049	6.7854	4.7948	2.4882		2.4758	4.7948	6.7764	8.3049	9.2613
H32	5.8939	6.1869	5.3456	3.9157	3.4340	4.6363	7.1034	7.5839	6.1785	3.4313	2.1718	4.9050	8.3423	8.5442	8.1722	7.5789	5.8554	4.6402	2.1437	1.0891	2.7212	4.0926	6.3169	7.2566	9.2646	9.5897	9.2613	8.3049	6.7764	4.7948	2.4758		2.4882	4.7948	6.7854	8.3049
H33	5.3456	6.1869	5.8939	4.6363	3.4340	3.9157	6.1785	7.5839	7.1034	4.9050	2.1718	3.4313	7.5789	8.1722	8.5442	8.3423	7.2566	6.3169	4.0926	2.7212	1.0891	2.1437	4.6402	5.8554	8.3049	9.2613	9.5897	9.2646	8.3049	6.7854	4.7948	2.4882		2.4758	4.7948	6.7764
H34	4.6363	5.8939	6.1869	5.3456	3.9157	3.4340	4.9050	7.1034	7.5839	6.1785	3.4313	2.1718	6.3169	7.2566	8.3423	8.5442	8.1722	7.5789	5.8554	4.6402	2.1437	1.0891	2.7212	4.0926	6.7854	8.3049	9.2646	9.5897	9.2613	8.3049	6.7764	4.7948	2.4758		2.4882	4.7948
H35	3.9157	5.3456	6.1869	5.8939	4.6363	3.4340	3.4313	6.1785	7.5839	7.1034	4.9050	2.1718	4.6402	5.8554	7.5789	8.1722	8.5442	8.3423	7.2566	6.3169	4.0926	2.7212	1.0891	2.1437	4.7948	6.7764	8.3049	9.2613	9.5897	9.2646	8.3049	6.7854	4.7948	2.4882		2.4758
H36	3.4340	4.6363	5.8939	6.1869	5.3456	3.9157	2.1718	4.9050	7.1034	7.5839	6.1785	3.4313	2.7212	4.0926	6.3169	7.2566	8.3423	8.5442	8.1722	7.5789	5.8554	4.6402	2.1437	1.0891	2.4882	4.7948	6.7854	8.3049	9.2646	9.5897	9.2613	8.3049	6.7764	4.7948	2.4758

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	118.942	C1	C7	C24	118.942
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.942	C2	C8	C15	118.942
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.942
C3	C9	C17	118.942	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.942	C4	C10	C19	118.942
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.942	C5	C11	C21	118.942
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.942	C6	C12	C23	118.942
C7	C13	C14	121.058	C7	C13	H25	118.650
C7	C24	C23	121.058	C7	C24	H36	118.650
C8	C14	C13	121.058	C8	C14	H26	118.650
C8	C15	C16	121.058	C8	C15	H27	118.650
C9	C16	C15	121.058	C9	C16	H28	118.650
C9	C17	C18	121.058	C9	C17	H29	118.650
C10	C18	C17	121.058	C10	C18	H30	118.650
C10	C19	C20	121.058	C10	C19	H31	118.650
C11	C20	C19	121.058	C11	C20	H32	118.650
C11	C21	C22	121.058	C11	C21	H33	118.650
C12	C22	C21	121.058	C12	C22	H34	118.650
C12	C23	C24	121.058	C12	C23	H35	118.650
C13	C7	C24	122.116	C13	C14	H26	120.292
C14	C8	C15	122.116	C14	C13	H25	120.292
C15	C16	H28	120.292	C16	C9	C17	122.116
C16	C15	H27	120.292	C17	C18	H30	120.292
C18	C10	C19	122.116	C18	C17	H29	120.292
C19	C20	H32	120.292	C20	C11	C21	122.116
C20	C19	H31	120.292	C21	C22	H34	120.292
C22	C12	C23	122.116	C22	C21	H33	120.292
C23	C24	H36	120.292	C24	C23	H35	120.292

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)