CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-920.227335
Energy at 298.15K	-920.212099
HF Energy	-915.935471
Nuclear repulsion energy	1839.983264

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3365	3365	0.00
2	A_1g	1802	1802	0.00
3	A_1g	1455	1455	0.00
4	A_1g	1339	1339	0.00
5	A_1g	1117	1117	0.00
6	A_1g	512	512	0.00
7	A_1u	1070	1070	0.00
8	A_1u	573	573	0.00
9	A_2g	3336	3336	0.00
10	A_2g	1700	1700	0.00
11	A_2g	1349	1349	0.00
12	A_2g	1010	1010	0.00
13	A_2g	687	687	0.00
14	A_2u	961	961	173.75
15	A_2u	609	609	33.33
16	A_2u	137	137	5.60
17	B_1g	856	856	0.00
18	B_1g	182	182	0.00
19	B_1u	3342	3342	0.00
20	B_1u	1753	1753	0.00
21	B_1u	1562	1562	0.00
22	B_1u	1267	1267	0.00
23	B_1u	718	718	0.00
24	B_1u	608	608	0.00
25	B_2g	1093	1093	0.00
26	B_2g	902	902	0.00
27	B_2g	707	707	0.00
28	B_2g	244	244	0.00
29	B_2u	3358	3358	0.00
30	B_2u	1677	1677	0.00
31	B_2u	1462	1462	0.00
32	B_2u	1278	1278	0.00
33	B_2u	1108	1108	0.00
34	B_2u	508	508	0.00
35	E_1g	1076	1076	0.00
35	E_1g	1076	1076	0.00
36	E_1g	941	941	0.00
36	E_1g	941	941	0.00
37	E_1g	730	730	0.00
37	E_1g	730	730	0.00
38	E_1g	495	495	0.00
38	E_1g	495	495	0.00
39	E_1g	328	328	0.00
39	E_1g	328	328	0.00
40	E_1u	3363	3363	135.78
40	E_1u	3363	3363	135.78
41	E_1u	3338	3338	7.00
41	E_1u	3338	3338	7.00
42	E_1u	1818	1818	13.99
42	E_1u	1818	1818	13.99
43	E_1u	1660	1660	3.83
43	E_1u	1660	1660	3.83
44	E_1u	1526	1526	0.00
44	E_1u	1526	1526	0.00
45	E_1u	1430	1430	23.10
45	E_1u	1430	1430	23.10
46	E_1u	1324	1324	2.08
46	E_1u	1324	1324	2.08
47	E_1u	1250	1250	4.25
47	E_1u	1250	1250	4.25
48	E_1u	881	881	0.04
48	E_1u	881	881	0.04
49	E_1u	837	837	13.82
49	E_1u	837	837	13.82
50	E_1u	408	408	2.79
50	E_1u	408	408	2.79
51	E_2g	3360	3360	0.00
51	E_2g	3360	3360	0.00
52	E_2g	3341	3341	0.00
52	E_2g	3341	3341	0.00
53	E_2g	1827	1827	0.00
53	E_2g	1827	1827	0.00
54	E_2g	1603	1603	0.00
54	E_2g	1603	1603	0.00
55	E_2g	1567	1567	0.00
55	E_2g	1567	1567	0.00
56	E_2g	1528	1528	0.00
56	E_2g	1528	1528	0.00
57	E_2g	1306	1306	0.00
57	E_2g	1306	1306	0.00
58	E_2g	1270	1270	0.00
58	E_2g	1270	1270	0.00
59	E_2g	1079	1079	0.00
59	E_2g	1079	1079	0.00
60	E_2g	727	727	0.00
60	E_2g	727	727	0.00
61	E_2g	528	528	0.00
61	E_2g	528	528	0.00
62	E_2g	393	393	0.00
62	E_2g	393	393	0.00
63	E_2u	1086	1086	0.00
63	E_2u	1086	1086	0.00
64	E_2u	905	905	0.00
64	E_2u	905	905	0.00
65	E_2u	851	851	0.00
65	E_2u	851	851	0.00
66	E_2u	608	608	0.00
66	E_2u	608	608	0.00
67	E_2u	328	328	0.00
67	E_2u	328	328	0.00
68	E_2u	96	96	0.00
68	E_2u	96	96	0.00

Unscaled Zero Point Vibrational Energy (zpe) 65629.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 65629.0 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 CBS-Q

A	B	C
0.01107	0.01107	0.00554

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

Geometric Data calculated at CBS-Q

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.428
C2	1.237	0.714
C3	1.237	-0.714
C4	0.000	-1.428
C5	-1.237	-0.714
C6	-1.237	0.714
C7	0.000	2.827
C8	2.448	1.413
C9	2.448	-1.413
C10	0.000	-2.827
C11	-2.448	-1.413
C12	-2.448	1.413
C13	1.248	3.517
C14	2.422	2.839
C15	3.670	0.678
C16	3.670	-0.678
C17	2.422	-2.839
C18	1.248	-3.517
C19	-1.248	-3.517
C20	-2.422	-2.839
C21	-3.670	-0.678
C22	-3.670	0.678
C23	-2.422	2.839
C24	-1.248	3.517
H25	1.244	4.595
H26	3.358	3.375
H27	4.602	1.220
H28	4.602	-1.220
H29	3.358	-3.375
H30	1.244	-4.595
H31	-1.244	-4.595
H32	-3.358	-3.375
H33	-4.602	-1.220
H34	-4.602	1.220
H35	-3.358	3.375
H36	-1.244	4.595

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		1.4278	2.4731	2.8557	2.4731	1.4278	1.3990	2.4482	3.7505	4.2547	3.7505	2.4482	2.4333	2.8029	3.7455	4.2307	4.9063	5.0997	5.0997	4.9063	4.2307	3.7455	2.8029	2.4333	3.4032	3.8816	4.6066	5.3094	5.8604	6.1505	6.1505	5.8604	5.3094	4.6066	3.8816	3.4032
C2	1.4278		1.4279	2.4731	2.8557	2.4731	2.4482	1.3990	2.4482	3.7505	4.2547	3.7505	2.8029	2.4333	2.4333	2.8029	3.7455	4.2307	4.9063	5.0997	5.0997	4.9063	4.2307	3.7455	3.8816	3.4032	3.4032	3.8816	4.6066	5.3094	5.8604	6.1505	6.1505	5.8604	5.3094	4.6066
C3	2.4731	1.4279		1.4278	2.4731	2.8557	3.7505	2.4482	1.3990	2.4482	3.7505	4.2547	4.2307	3.7455	2.8029	2.4333	2.4333	2.8029	3.7455	4.2307	4.9063	5.0997	5.0997	4.9063	5.3094	4.6066	3.8816	3.4032	3.4032	3.8816	4.6066	5.3094	5.8604	6.1505	6.1505	5.8604
C4	2.8557	2.4731	1.4278		1.4278	2.4731	4.2547	3.7505	2.4482	1.3990	2.4482	3.7505	5.0997	4.9063	4.2307	3.7455	2.8029	2.4333	2.4333	2.8029	3.7455	4.2307	4.9063	5.0997	6.1505	5.8604	5.3094	4.6066	3.8816	3.4032	3.4032	3.8816	4.6066	5.3094	5.8604	6.1505
C5	2.4731	2.8557	2.4731	1.4278		1.4279	3.7505	4.2547	3.7505	2.4482	1.3990	2.4482	4.9063	5.0997	5.0997	4.9063	4.2307	3.7455	2.8029	2.4333	2.4333	2.8029	3.7455	4.2307	5.8604	6.1505	6.1505	5.8604	5.3094	4.6066	3.8816	3.4032	3.4032	3.8816	4.6066	5.3094
C6	1.4278	2.4731	2.8557	2.4731	1.4279		2.4482	3.7505	4.2547	3.7505	2.4482	1.3990	3.7455	4.2307	4.9063	5.0997	5.0997	4.9063	4.2307	3.7455	2.8029	2.4333	2.4333	2.8029	4.6066	5.3094	5.8604	6.1505	6.1505	5.8604	5.3094	4.6066	3.8816	3.4032	3.4032	3.8816
C7	1.3990	2.4482	3.7505	4.2547	3.7505	2.4482		2.8268	4.8962	5.6537	4.8962	2.8268	1.4259	2.4217	4.2526	5.0742	6.1618	6.4652	6.4652	6.1618	5.0742	4.2526	2.4217	1.4259	2.1625	3.4022	4.8743	6.1283	7.0527	7.5259	7.5259	7.0527	6.1283	4.8743	3.4022	2.1625
C8	2.4482	1.3990	2.4482	3.7505	4.2547	3.7505	2.8268		2.8268	4.8962	5.6537	4.8962	2.4217	1.4259	1.4259	2.4217	4.2526	5.0742	6.1618	6.4652	6.4652	6.1618	5.0742	4.2526	3.4022	2.1625	2.1625	3.4022	4.8743	6.1283	7.0527	7.5259	7.5259	7.0527	6.1283	4.8743
C9	3.7505	2.4482	1.3990	2.4482	3.7505	4.2547	4.8962	2.8268		2.8268	4.8962	5.6537	5.0742	4.2526	2.4217	1.4259	1.4259	2.4217	4.2526	5.0742	6.1618	6.4652	6.4652	6.1618	6.1283	4.8743	3.4022	2.1625	2.1625	3.4022	4.8743	6.1283	7.0527	7.5259	7.5259	7.0527
C10	4.2547	3.7505	2.4482	1.3990	2.4482	3.7505	5.6537	4.8962	2.8268		2.8268	4.8962	6.4652	6.1618	5.0742	4.2526	2.4217	1.4259	1.4259	2.4217	4.2526	5.0742	6.1618	6.4652	7.5259	7.0527	6.1283	4.8743	3.4022	2.1625	2.1625	3.4022	4.8743	6.1283	7.0527	7.5259
C11	3.7505	4.2547	3.7505	2.4482	1.3990	2.4482	4.8962	5.6537	4.8962	2.8268		2.8268	6.1618	6.4652	6.4652	6.1618	5.0742	4.2526	2.4217	1.4259	1.4259	2.4217	4.2526	5.0742	7.0527	7.5259	7.5259	7.0527	6.1283	4.8743	3.4022	2.1625	2.1625	3.4022	4.8743	6.1283
C12	2.4482	3.7505	4.2547	3.7505	2.4482	1.3990	2.8268	4.8962	5.6537	4.8962	2.8268		4.2526	5.0742	6.1618	6.4652	6.4652	6.1618	5.0742	4.2526	2.4217	1.4259	1.4259	2.4217	4.8743	6.1283	7.0527	7.5259	7.5259	7.0527	6.1283	4.8743	3.4022	2.1625	2.1625	3.4022
C13	2.4333	2.8029	4.2307	5.0997	4.9063	3.7455	1.4259	2.4217	5.0742	6.4652	6.1618	4.2526		1.3554	3.7316	4.8434	6.4634	7.0336	7.4633	7.3391	6.4634	5.6782	3.7316	2.4957	1.0787	2.1146	4.0650	5.8042	7.2078	8.1123	8.4865	8.2893	7.5272	6.2845	4.6077	2.7155
C14	2.8029	2.4333	3.7455	4.9063	5.0997	4.2307	2.4217	1.4259	4.2526	6.1618	6.4652	5.0742	1.3554		2.4957	3.7316	5.6782	6.4634	7.3391	7.4633	7.0336	6.4634	4.8434	3.7316	2.1146	1.0787	2.7155	4.6077	6.2845	7.5272	8.2893	8.4865	8.1123	7.2078	5.8042	4.0650
C15	3.7455	2.4333	2.8029	4.2307	5.0997	4.9063	4.2526	1.4259	2.4217	5.0742	6.4652	6.1618	3.7316	2.4957		1.3554	3.7316	4.8434	6.4634	7.0336	7.4633	7.3391	6.4634	5.6782	4.6077	2.7155	1.0787	2.1146	4.0650	5.8042	7.2078	8.1123	8.4865	8.2893	7.5272	6.2845
C16	4.2307	2.8029	2.4333	3.7455	4.9063	5.0997	5.0742	2.4217	1.4259	4.2526	6.1618	6.4652	4.8434	3.7316	1.3554		2.4957	3.7316	5.6782	6.4634	7.3391	7.4633	7.0336	6.4634	5.8042	4.0650	2.1146	1.0787	2.7155	4.6077	6.2845	7.5272	8.2893	8.4865	8.1123	7.2078
C17	4.9063	3.7455	2.4333	2.8029	4.2307	5.0997	6.1618	4.2526	1.4259	2.4217	5.0742	6.4652	6.4634	5.6782	3.7316	2.4957		1.3554	3.7316	4.8434	6.4634	7.0336	7.4633	7.3391	7.5272	6.2845	4.6077	2.7155	1.0787	2.1146	4.0650	5.8042	7.2078	8.1123	8.4865	8.2893
C18	5.0997	4.2307	2.8029	2.4333	3.7455	4.9063	6.4652	5.0742	2.4217	1.4259	4.2526	6.1618	7.0336	6.4634	4.8434	3.7316	1.3554		2.4957	3.7316	5.6782	6.4634	7.3391	7.4633	8.1123	7.2078	5.8042	4.0650	2.1146	1.0787	2.7155	4.6077	6.2845	7.5272	8.2893	8.4865
C19	5.0997	4.9063	3.7455	2.4333	2.8029	4.2307	6.4652	6.1618	4.2526	1.4259	2.4217	5.0742	7.4633	7.3391	6.4634	5.6782	3.7316	2.4957		1.3554	3.7316	4.8434	6.4634	7.0336	8.4865	8.2893	7.5272	6.2845	4.6077	2.7155	1.0787	2.1146	4.0650	5.8042	7.2078	8.1123
C20	4.9063	5.0997	4.2307	2.8029	2.4333	3.7455	6.1618	6.4652	5.0742	2.4217	1.4259	4.2526	7.3391	7.4633	7.0336	6.4634	4.8434	3.7316	1.3554		2.4957	3.7316	5.6782	6.4634	8.2893	8.4865	8.1123	7.2078	5.8042	4.0650	2.1146	1.0787	2.7155	4.6077	6.2845	7.5272
C21	4.2307	5.0997	4.9063	3.7455	2.4333	2.8029	5.0742	6.4652	6.1618	4.2526	1.4259	2.4217	6.4634	7.0336	7.4633	7.3391	6.4634	5.6782	3.7316	2.4957		1.3554	3.7316	4.8434	7.2078	8.1123	8.4865	8.2893	7.5272	6.2845	4.6077	2.7155	1.0787	2.1146	4.0650	5.8042
C22	3.7455	4.9063	5.0997	4.2307	2.8029	2.4333	4.2526	6.1618	6.4652	5.0742	2.4217	1.4259	5.6782	6.4634	7.3391	7.4633	7.0336	6.4634	4.8434	3.7316	1.3554		2.4957	3.7316	6.2845	7.5272	8.2893	8.4865	8.1123	7.2078	5.8042	4.0650	2.1146	1.0787	2.7155	4.6077
C23	2.8029	4.2307	5.0997	4.9063	3.7455	2.4333	2.4217	5.0742	6.4652	6.1618	4.2526	1.4259	3.7316	4.8434	6.4634	7.0336	7.4633	7.3391	6.4634	5.6782	3.7316	2.4957		1.3554	4.0650	5.8042	7.2078	8.1123	8.4865	8.2893	7.5272	6.2845	4.6077	2.7155	1.0787	2.1146
C24	2.4333	3.7455	4.9063	5.0997	4.2307	2.8029	1.4259	4.2526	6.1618	6.4652	5.0742	2.4217	2.4957	3.7316	5.6782	6.4634	7.3391	7.4633	7.0336	6.4634	4.8434	3.7316	1.3554		2.7155	4.6077	6.2845	7.5272	8.2893	8.4865	8.1123	7.2078	5.8042	4.0650	2.1146	1.0787
H25	3.4032	3.8816	5.3094	6.1505	5.8604	4.6066	2.1625	3.4022	6.1283	7.5259	7.0527	4.8743	1.0787	2.1146	4.6077	5.8042	7.5272	8.1123	8.4865	8.2893	7.2078	6.2845	4.0650	2.7155		2.4404	4.7610	6.7154	8.2462	9.1910	9.5219	9.2039	8.2462	6.7506	4.7610	2.4885
H26	3.8816	3.4032	4.6066	5.8604	6.1505	5.3094	3.4022	2.1625	4.8743	7.0527	7.5259	6.1283	2.1146	1.0787	2.7155	4.0650	6.2845	7.2078	8.2893	8.4865	8.1123	7.5272	5.8042	4.6077	2.4404		2.4885	4.7610	6.7506	8.2462	9.2039	9.5219	9.1910	8.2462	6.7154	4.7610
H27	4.6066	3.4032	3.8816	5.3094	6.1505	5.8604	4.8743	2.1625	3.4022	6.1283	7.5259	7.0527	4.0650	2.7155	1.0787	2.1146	4.6077	5.8042	7.5272	8.1123	8.4865	8.2893	7.2078	6.2845	4.7610	2.4885		2.4404	4.7610	6.7154	8.2462	9.1910	9.5219	9.2039	8.2462	6.7506
H28	5.3094	3.8816	3.4032	4.6066	5.8604	6.1505	6.1283	3.4022	2.1625	4.8743	7.0527	7.5259	5.8042	4.6077	2.1146	1.0787	2.7155	4.0650	6.2845	7.2078	8.2893	8.4865	8.1123	7.5272	6.7154	4.7610	2.4404		2.4885	4.7610	6.7506	8.2462	9.2039	9.5219	9.1910	8.2462
H29	5.8604	4.6066	3.4032	3.8816	5.3094	6.1505	7.0527	4.8743	2.1625	3.4022	6.1283	7.5259	7.2078	6.2845	4.0650	2.7155	1.0787	2.1146	4.6077	5.8042	7.5272	8.1123	8.4865	8.2893	8.2462	6.7506	4.7610	2.4885		2.4404	4.7610	6.7154	8.2462	9.1910	9.5219	9.2039
H30	6.1505	5.3094	3.8816	3.4032	4.6066	5.8604	7.5259	6.1283	3.4022	2.1625	4.8743	7.0527	8.1123	7.5272	5.8042	4.6077	2.1146	1.0787	2.7155	4.0650	6.2845	7.2078	8.2893	8.4865	9.1910	8.2462	6.7154	4.7610	2.4404		2.4885	4.7610	6.7506	8.2462	9.2039	9.5219
H31	6.1505	5.8604	4.6066	3.4032	3.8816	5.3094	7.5259	7.0527	4.8743	2.1625	3.4022	6.1283	8.4865	8.2893	7.2078	6.2845	4.0650	2.7155	1.0787	2.1146	4.6077	5.8042	7.5272	8.1123	9.5219	9.2039	8.2462	6.7506	4.7610	2.4885		2.4404	4.7610	6.7154	8.2462	9.1910
H32	5.8604	6.1505	5.3094	3.8816	3.4032	4.6066	7.0527	7.5259	6.1283	3.4022	2.1625	4.8743	8.2893	8.4865	8.1123	7.5272	5.8042	4.6077	2.1146	1.0787	2.7155	4.0650	6.2845	7.2078	9.2039	9.5219	9.1910	8.2462	6.7154	4.7610	2.4404		2.4885	4.7610	6.7506	8.2462
H33	5.3094	6.1505	5.8604	4.6066	3.4032	3.8816	6.1283	7.5259	7.0527	4.8743	2.1625	3.4022	7.5272	8.1123	8.4865	8.2893	7.2078	6.2845	4.0650	2.7155	1.0787	2.1146	4.6077	5.8042	8.2462	9.1910	9.5219	9.2039	8.2462	6.7506	4.7610	2.4885		2.4404	4.7610	6.7154
H34	4.6066	5.8604	6.1505	5.3094	3.8816	3.4032	4.8743	7.0527	7.5259	6.1283	3.4022	2.1625	6.2845	7.2078	8.2893	8.4865	8.1123	7.5272	5.8042	4.6077	2.1146	1.0787	2.7155	4.0650	6.7506	8.2462	9.2039	9.5219	9.1910	8.2462	6.7154	4.7610	2.4404		2.4885	4.7610
H35	3.8816	5.3094	6.1505	5.8604	4.6066	3.4032	3.4022	6.1283	7.5259	7.0527	4.8743	2.1625	4.6077	5.8042	7.5272	8.1123	8.4865	8.2893	7.2078	6.2845	4.0650	2.7155	1.0787	2.1146	4.7610	6.7154	8.2462	9.1910	9.5219	9.2039	8.2462	6.7506	4.7610	2.4885		2.4404
H36	3.4032	4.6066	5.8604	6.1505	5.3094	3.8816	2.1625	4.8743	7.0527	7.5259	6.1283	3.4022	2.7155	4.0650	6.2845	7.2078	8.2893	8.4865	8.1123	7.5272	5.8042	4.6077	2.1146	1.0787	2.4885	4.7610	6.7506	8.2462	9.2039	9.5219	9.1910	8.2462	6.7154	4.7610	2.4404

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	118.939	C1	C7	C24	118.939
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.939	C2	C8	C15	118.939
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.939
C3	C9	C17	118.939	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.939	C4	C10	C19	118.939
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.939	C5	C11	C21	118.939
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.939	C6	C12	C23	118.939
C7	C13	C14	121.061	C7	C13	H25	118.746
C7	C24	C23	121.061	C7	C24	H36	118.746
C8	C14	C13	121.061	C8	C14	H26	118.746
C8	C15	C16	121.061	C8	C15	H27	118.746
C9	C16	C15	121.061	C9	C16	H28	118.746
C9	C17	C18	121.061	C9	C17	H29	118.746
C10	C18	C17	121.061	C10	C18	H30	118.746
C10	C19	C20	121.061	C10	C19	H31	118.746
C11	C20	C19	121.061	C11	C20	H32	118.746
C11	C21	C22	121.061	C11	C21	H33	118.746
C12	C22	C21	121.061	C12	C22	H34	118.746
C12	C23	C24	121.061	C12	C23	H35	118.746
C13	C7	C24	122.122	C13	C14	H26	120.193
C14	C8	C15	122.122	C14	C13	H25	120.193
C15	C16	H28	120.193	C16	C9	C17	122.122
C16	C15	H27	120.193	C17	C18	H30	120.193
C18	C10	C19	122.122	C18	C17	H29	120.193
C19	C20	H32	120.193	C20	C11	C21	122.122
C20	C19	H31	120.193	C21	C22	H34	120.193
C22	C12	C23	122.122	C22	C21	H33	120.193
C23	C24	H36	120.193	C24	C23	H35	120.193

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)