CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-917.666530
Energy at 298.15K
HF Energy	-915.667343
Nuclear repulsion energy	1798.793476

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3173	3056	0.00
2	A_1g	1593	1534	0.00
3	A_1g	1392	1341	0.00
4	A_1g	1256	1210	0.00
5	A_1g	1017	979	0.00
6	A_1g	458	441	0.00
7	A_1u	818	788	0.00
8	A_1u	453	436	0.00
9	A_2g	3144	3028	0.00
10	A_2g	1551	1494	0.00
11	A_2g	1257	1211	0.00
12	A_2g	922	888	0.00
13	A_2g	608	585	0.00
14	A_2u	756	728	262.87
15	A_2u	453	436	26.15
16	A_2u	127	122	10.45
17	B_1g	682	657	0.00
18	B_1g	151	146	0.00
19	B_1u	3145	3029	0.00
20	B_1u	1548	1491	0.00
21	B_1u	1442	1389	0.00
22	B_1u	1154	1112	0.00
23	B_1u	678	653	0.00
24	B_1u	553	532	0.00
25	B_2g	845	814	0.00
26	B_2g	486	469	0.00
27	B_2g	190	183	0.00
28	B_2g	2300i	2215i	0.00
29	B_2u	3169	3052	0.00
30	B_2u	1511	1455	0.00
31	B_2u	1408	1356	0.00
32	B_2u	1222	1177	0.00
33	B_2u	1173	1130	0.00
34	B_2u	476	459	0.00
35	E_1g	831	800	0.00
35	E_1g	831	800	0.00
36	E_1g	727	700	0.00
36	E_1g	727	700	0.00
37	E_1g	465	448	0.00
37	E_1g	465	448	0.00
38	E_1g	339	327	0.00
38	E_1g	339	327	0.00
39	E_1g	277	267	0.00
39	E_1g	277	267	0.00
40	E_1u	3171	3054	145.22
40	E_1u	3171	3054	145.22
41	E_1u	3144	3028	11.74
41	E_1u	3144	3028	11.74
42	E_1u	1616	1556	6.30
42	E_1u	1616	1556	6.30
43	E_1u	1509	1453	1.53
43	E_1u	1509	1453	1.53
44	E_1u	1431	1378	2.18
44	E_1u	1431	1378	2.18
45	E_1u	1309	1261	26.37
45	E_1u	1309	1261	26.37
46	E_1u	1231	1186	2.10
46	E_1u	1231	1186	2.10
47	E_1u	1148	1106	8.34
47	E_1u	1148	1106	8.34
48	E_1u	790	761	0.30
48	E_1u	790	761	0.30
49	E_1u	768	739	5.36
49	E_1u	768	739	5.36
50	E_1u	376	362	3.13
50	E_1u	376	362	3.13
51	E_2g	3169	3052	0.00
51	E_2g	3169	3052	0.00
52	E_2g	3145	3029	0.00
52	E_2g	3145	3029	0.00
53	E_2g	1618	1558	0.00
53	E_2g	1618	1558	0.00
54	E_2g	1462	1408	0.00
54	E_2g	1462	1408	0.00
55	E_2g	1450	1396	0.00
55	E_2g	1450	1396	0.00
56	E_2g	1414	1362	0.00
56	E_2g	1414	1362	0.00
57	E_2g	1251	1205	0.00
57	E_2g	1251	1205	0.00
58	E_2g	1182	1139	0.00
58	E_2g	1182	1139	0.00
59	E_2g	975	939	0.00
59	E_2g	975	939	0.00
60	E_2g	682	657	0.00
60	E_2g	682	657	0.00
61	E_2g	486	468	0.00
61	E_2g	486	468	0.00
62	E_2g	367	353	0.00
62	E_2g	367	353	0.00
63	E_2u	843	812	0.00
63	E_2u	843	812	0.00
64	E_2u	697	671	0.00
64	E_2u	697	671	0.00
65	E_2u	520	501	0.00
65	E_2u	520	501	0.00
66	E_2u	270	260	0.00
66	E_2u	270	260	0.00
67	E_2u	84	81	0.00
67	E_2u	84	81	0.00
68	E_2u	695i	669i	0.00
68	E_2u	695i	669i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 56305.8 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 54228.1 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 MP2/LANL2DZ

A	B	C
0.01074	0.01074	0.00537

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.451
C2	1.256	0.725
C3	1.256	-0.725
C4	0.000	-1.451
C5	-1.256	-0.725
C6	-1.256	0.725
C7	0.000	2.897
C8	2.509	1.448
C9	2.509	-1.448
C10	0.000	-2.897
C11	-2.509	-1.448
C12	-2.509	1.448
C13	1.269	3.599
C14	2.482	2.898
C15	3.751	0.701
C16	3.751	-0.701
C17	2.482	-2.898
C18	1.269	-3.599
C19	-1.269	-3.599
C20	-2.482	-2.898
C21	-3.751	-0.701
C22	-3.751	0.701
C23	-2.482	2.898
C24	-1.269	3.599
H25	1.265	4.695
H26	3.433	3.443
H27	4.699	1.252
H28	4.699	-1.252
H29	3.433	-3.443
H30	1.265	-4.695
H31	-1.265	-4.695
H32	-3.433	-3.443
H33	-4.699	-1.252
H34	-4.699	1.252
H35	-3.433	3.443
H36	-1.265	4.695

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		1.4506	2.5125	2.9012	2.5125	1.4506	1.4461	2.5086	3.8337	4.3473	3.8337	2.5086	2.4951	2.8737	3.8255	4.3243	5.0075	5.2066	5.2066	5.0075	4.3243	3.8255	2.8737	2.4951	3.4826	3.9699	4.7030	5.4205	5.9783	6.2747	6.2747	5.9783	5.4205	4.7030	3.9699	3.4826
C2	1.4506		1.4506	2.5125	2.9012	2.5125	2.5086	1.4461	2.5086	3.8337	4.3473	3.8337	2.8737	2.4951	2.4951	2.8737	3.8255	4.3243	5.0075	5.2066	5.2066	5.0075	4.3243	3.8255	3.9699	3.4826	3.4826	3.9699	4.7030	5.4205	5.9783	6.2747	6.2747	5.9783	5.4205	4.7030
C3	2.5125	1.4506		1.4506	2.5125	2.9012	3.8337	2.5086	1.4461	2.5086	3.8337	4.3473	4.3243	3.8255	2.8737	2.4951	2.4951	2.8737	3.8255	4.3243	5.0075	5.2066	5.2066	5.0075	5.4205	4.7030	3.9699	3.4826	3.4826	3.9699	4.7030	5.4205	5.9783	6.2747	6.2747	5.9783
C4	2.9012	2.5125	1.4506		1.4506	2.5125	4.3473	3.8337	2.5086	1.4461	2.5086	3.8337	5.2066	5.0075	4.3243	3.8255	2.8737	2.4951	2.4951	2.8737	3.8255	4.3243	5.0075	5.2066	6.2747	5.9783	5.4205	4.7030	3.9699	3.4826	3.4826	3.9699	4.7030	5.4205	5.9783	6.2747
C5	2.5125	2.9012	2.5125	1.4506		1.4506	3.8337	4.3473	3.8337	2.5086	1.4461	2.5086	5.0075	5.2066	5.2066	5.0075	4.3243	3.8255	2.8737	2.4951	2.4951	2.8737	3.8255	4.3243	5.9783	6.2747	6.2747	5.9783	5.4205	4.7030	3.9699	3.4826	3.4826	3.9699	4.7030	5.4205
C6	1.4506	2.5125	2.9012	2.5125	1.4506		2.5086	3.8337	4.3473	3.8337	2.5086	1.4461	3.8255	4.3243	5.0075	5.2066	5.2066	5.0075	4.3243	3.8255	2.8737	2.4951	2.4951	2.8737	4.7030	5.4205	5.9783	6.2747	6.2747	5.9783	5.4205	4.7030	3.9699	3.4826	3.4826	3.9699
C7	1.4461	2.5086	3.8337	4.3473	3.8337	2.5086		2.8967	5.0173	5.7934	5.0173	2.8967	1.4502	2.4824	4.3468	5.1974	6.3044	6.6185	6.6185	6.3044	5.1974	4.3468	2.4824	1.4502	2.1990	3.4767	4.9784	6.2681	7.2101	7.6966	7.6966	7.2101	6.2681	4.9784	3.4767	2.1990
C8	2.5086	1.4461	2.5086	3.8337	4.3473	3.8337	2.8967		2.8967	5.0173	5.7934	5.0173	2.4824	1.4502	1.4502	2.4824	4.3468	5.1974	6.3044	6.6185	6.6185	6.3044	5.1974	4.3468	3.4767	2.1990	2.1990	3.4767	4.9784	6.2681	7.2101	7.6966	7.6966	7.2101	6.2681	4.9784
C9	3.8337	2.5086	1.4461	2.5086	3.8337	4.3473	5.0173	2.8967		2.8967	5.0173	5.7934	5.1974	4.3468	2.4824	1.4502	1.4502	2.4824	4.3468	5.1974	6.3044	6.6185	6.6185	6.3044	6.2681	4.9784	3.4767	2.1990	2.1990	3.4767	4.9784	6.2681	7.2101	7.6966	7.6966	7.2101
C10	4.3473	3.8337	2.5086	1.4461	2.5086	3.8337	5.7934	5.0173	2.8967		2.8967	5.0173	6.6185	6.3044	5.1974	4.3468	2.4824	1.4502	1.4502	2.4824	4.3468	5.1974	6.3044	6.6185	7.6966	7.2101	6.2681	4.9784	3.4767	2.1990	2.1990	3.4767	4.9784	6.2681	7.2101	7.6966
C11	3.8337	4.3473	3.8337	2.5086	1.4461	2.5086	5.0173	5.7934	5.0173	2.8967		2.8967	6.3044	6.6185	6.6185	6.3044	5.1974	4.3468	2.4824	1.4502	1.4502	2.4824	4.3468	5.1974	7.2101	7.6966	7.6966	7.2101	6.2681	4.9784	3.4767	2.1990	2.1990	3.4767	4.9784	6.2681
C12	2.5086	3.8337	4.3473	3.8337	2.5086	1.4461	2.8967	5.0173	5.7934	5.0173	2.8967		4.3468	5.1974	6.3044	6.6185	6.6185	6.3044	5.1974	4.3468	2.4824	1.4502	1.4502	2.4824	4.9784	6.2681	7.2101	7.6966	7.6966	7.2101	6.2681	4.9784	3.4767	2.1990	2.1990	3.4767
C13	2.4951	2.8737	4.3243	5.2066	5.0075	3.8255	1.4502	2.4824	5.1974	6.6185	6.3044	4.3468		1.4014	3.8161	4.9649	6.6097	7.1980	7.6322	7.5025	6.6097	5.7966	3.8161	2.5376	1.0962	2.1703	4.1562	5.9410	7.3676	8.2942	8.6727	8.4680	7.6904	6.4126	4.7049	2.7611
C14	2.8737	2.4951	3.8255	5.0075	5.2066	4.3243	2.4824	1.4502	4.3468	6.3044	6.6185	5.1974	1.4014		2.5376	3.8161	5.7966	6.6097	7.5025	7.6322	7.1980	6.6097	4.9649	3.8161	2.1703	1.0962	2.7611	4.7049	6.4126	7.6904	8.4680	8.6727	8.2942	7.3676	5.9410	4.1562
C15	3.8255	2.4951	2.8737	4.3243	5.2066	5.0075	4.3468	1.4502	2.4824	5.1974	6.6185	6.3044	3.8161	2.5376		1.4014	3.8161	4.9649	6.6097	7.1980	7.6322	7.5025	6.6097	5.7966	4.7049	2.7611	1.0962	2.1703	4.1562	5.9410	7.3676	8.2942	8.6727	8.4680	7.6904	6.4126
C16	4.3243	2.8737	2.4951	3.8255	5.0075	5.2066	5.1974	2.4824	1.4502	4.3468	6.3044	6.6185	4.9649	3.8161	1.4014		2.5376	3.8161	5.7966	6.6097	7.5025	7.6322	7.1980	6.6097	5.9410	4.1562	2.1703	1.0962	2.7611	4.7049	6.4126	7.6904	8.4680	8.6727	8.2942	7.3676
C17	5.0075	3.8255	2.4951	2.8737	4.3243	5.2066	6.3044	4.3468	1.4502	2.4824	5.1974	6.6185	6.6097	5.7966	3.8161	2.5376		1.4014	3.8161	4.9649	6.6097	7.1980	7.6322	7.5025	7.6904	6.4126	4.7049	2.7611	1.0962	2.1703	4.1562	5.9410	7.3676	8.2942	8.6727	8.4680
C18	5.2066	4.3243	2.8737	2.4951	3.8255	5.0075	6.6185	5.1974	2.4824	1.4502	4.3468	6.3044	7.1980	6.6097	4.9649	3.8161	1.4014		2.5376	3.8161	5.7966	6.6097	7.5025	7.6322	8.2942	7.3676	5.9410	4.1562	2.1703	1.0962	2.7611	4.7049	6.4126	7.6904	8.4680	8.6727
C19	5.2066	5.0075	3.8255	2.4951	2.8737	4.3243	6.6185	6.3044	4.3468	1.4502	2.4824	5.1974	7.6322	7.5025	6.6097	5.7966	3.8161	2.5376		1.4014	3.8161	4.9649	6.6097	7.1980	8.6727	8.4680	7.6904	6.4126	4.7049	2.7611	1.0962	2.1703	4.1562	5.9410	7.3676	8.2942
C20	5.0075	5.2066	4.3243	2.8737	2.4951	3.8255	6.3044	6.6185	5.1974	2.4824	1.4502	4.3468	7.5025	7.6322	7.1980	6.6097	4.9649	3.8161	1.4014		2.5376	3.8161	5.7966	6.6097	8.4680	8.6727	8.2942	7.3676	5.9410	4.1562	2.1703	1.0962	2.7611	4.7049	6.4126	7.6904
C21	4.3243	5.2066	5.0075	3.8255	2.4951	2.8737	5.1974	6.6185	6.3044	4.3468	1.4502	2.4824	6.6097	7.1980	7.6322	7.5025	6.6097	5.7966	3.8161	2.5376		1.4014	3.8161	4.9649	7.3676	8.2942	8.6727	8.4680	7.6904	6.4126	4.7049	2.7611	1.0962	2.1703	4.1562	5.9410
C22	3.8255	5.0075	5.2066	4.3243	2.8737	2.4951	4.3468	6.3044	6.6185	5.1974	2.4824	1.4502	5.7966	6.6097	7.5025	7.6322	7.1980	6.6097	4.9649	3.8161	1.4014		2.5376	3.8161	6.4126	7.6904	8.4680	8.6727	8.2942	7.3676	5.9410	4.1562	2.1703	1.0962	2.7611	4.7049
C23	2.8737	4.3243	5.2066	5.0075	3.8255	2.4951	2.4824	5.1974	6.6185	6.3044	4.3468	1.4502	3.8161	4.9649	6.6097	7.1980	7.6322	7.5025	6.6097	5.7966	3.8161	2.5376		1.4014	4.1562	5.9410	7.3676	8.2942	8.6727	8.4680	7.6904	6.4126	4.7049	2.7611	1.0962	2.1703
C24	2.4951	3.8255	5.0075	5.2066	4.3243	2.8737	1.4502	4.3468	6.3044	6.6185	5.1974	2.4824	2.5376	3.8161	5.7966	6.6097	7.5025	7.6322	7.1980	6.6097	4.9649	3.8161	1.4014		2.7611	4.7049	6.4126	7.6904	8.4680	8.6727	8.2942	7.3676	5.9410	4.1562	2.1703	1.0962
H25	3.4826	3.9699	5.4205	6.2747	5.9783	4.7030	2.1990	3.4767	6.2681	7.6966	7.2101	4.9784	1.0962	2.1703	4.7049	5.9410	7.6904	8.2942	8.6727	8.4680	7.3676	6.4126	4.1562	2.7611		2.5036	4.8627	6.8670	8.4224	9.3904	9.7254	9.3976	8.4224	6.8868	4.8627	2.5306
H26	3.9699	3.4826	4.7030	5.9783	6.2747	5.4205	3.4767	2.1990	4.9784	7.2101	7.6966	6.2681	2.1703	1.0962	2.7611	4.1562	6.4126	7.3676	8.4680	8.6727	8.2942	7.6904	5.9410	4.7049	2.5036		2.5306	4.8627	6.8868	8.4224	9.3976	9.7254	9.3904	8.4224	6.8670	4.8627
H27	4.7030	3.4826	3.9699	5.4205	6.2747	5.9783	4.9784	2.1990	3.4767	6.2681	7.6966	7.2101	4.1562	2.7611	1.0962	2.1703	4.7049	5.9410	7.6904	8.2942	8.6727	8.4680	7.3676	6.4126	4.8627	2.5306		2.5036	4.8627	6.8670	8.4224	9.3904	9.7254	9.3976	8.4224	6.8868
H28	5.4205	3.9699	3.4826	4.7030	5.9783	6.2747	6.2681	3.4767	2.1990	4.9784	7.2101	7.6966	5.9410	4.7049	2.1703	1.0962	2.7611	4.1562	6.4126	7.3676	8.4680	8.6727	8.2942	7.6904	6.8670	4.8627	2.5036		2.5306	4.8627	6.8868	8.4224	9.3976	9.7254	9.3904	8.4224
H29	5.9783	4.7030	3.4826	3.9699	5.4205	6.2747	7.2101	4.9784	2.1990	3.4767	6.2681	7.6966	7.3676	6.4126	4.1562	2.7611	1.0962	2.1703	4.7049	5.9410	7.6904	8.2942	8.6727	8.4680	8.4224	6.8868	4.8627	2.5306		2.5036	4.8627	6.8670	8.4224	9.3904	9.7254	9.3976
H30	6.2747	5.4205	3.9699	3.4826	4.7030	5.9783	7.6966	6.2681	3.4767	2.1990	4.9784	7.2101	8.2942	7.6904	5.9410	4.7049	2.1703	1.0962	2.7611	4.1562	6.4126	7.3676	8.4680	8.6727	9.3904	8.4224	6.8670	4.8627	2.5036		2.5306	4.8627	6.8868	8.4224	9.3976	9.7254
H31	6.2747	5.9783	4.7030	3.4826	3.9699	5.4205	7.6966	7.2101	4.9784	2.1990	3.4767	6.2681	8.6727	8.4680	7.3676	6.4126	4.1562	2.7611	1.0962	2.1703	4.7049	5.9410	7.6904	8.2942	9.7254	9.3976	8.4224	6.8868	4.8627	2.5306		2.5036	4.8627	6.8670	8.4224	9.3904
H32	5.9783	6.2747	5.4205	3.9699	3.4826	4.7030	7.2101	7.6966	6.2681	3.4767	2.1990	4.9784	8.4680	8.6727	8.2942	7.6904	5.9410	4.7049	2.1703	1.0962	2.7611	4.1562	6.4126	7.3676	9.3976	9.7254	9.3904	8.4224	6.8670	4.8627	2.5036		2.5306	4.8627	6.8868	8.4224
H33	5.4205	6.2747	5.9783	4.7030	3.4826	3.9699	6.2681	7.6966	7.2101	4.9784	2.1990	3.4767	7.6904	8.2942	8.6727	8.4680	7.3676	6.4126	4.1562	2.7611	1.0962	2.1703	4.7049	5.9410	8.4224	9.3904	9.7254	9.3976	8.4224	6.8868	4.8627	2.5306		2.5036	4.8627	6.8670
H34	4.7030	5.9783	6.2747	5.4205	3.9699	3.4826	4.9784	7.2101	7.6966	6.2681	3.4767	2.1990	6.4126	7.3676	8.4680	8.6727	8.2942	7.6904	5.9410	4.7049	2.1703	1.0962	2.7611	4.1562	6.8868	8.4224	9.3976	9.7254	9.3904	8.4224	6.8670	4.8627	2.5036		2.5306	4.8627
H35	3.9699	5.4205	6.2747	5.9783	4.7030	3.4826	3.4767	6.2681	7.6966	7.2101	4.9784	2.1990	4.7049	5.9410	7.6904	8.2942	8.6727	8.4680	7.3676	6.4126	4.1562	2.7611	1.0962	2.1703	4.8627	6.8670	8.4224	9.3904	9.7254	9.3976	8.4224	6.8868	4.8627	2.5306		2.5036
H36	3.4826	4.7030	5.9783	6.2747	5.4205	3.9699	2.1990	4.9784	7.2101	7.6966	6.2681	3.4767	2.7611	4.1562	6.4126	7.3676	8.4680	8.6727	8.2942	7.6904	5.9410	4.7049	2.1703	1.0962	2.5306	4.8627	6.8868	8.4224	9.3976	9.7254	9.3904	8.4224	6.8670	4.8627	2.5036

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	118.965	C1	C7	C24	118.965
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.965	C2	C8	C15	118.965
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.965
C3	C9	C17	118.965	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.965	C4	C10	C19	118.965
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.965	C5	C11	C21	118.965
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.965	C6	C12	C23	118.965
C7	C13	C14	121.035	C7	C13	H25	118.782
C7	C24	C23	121.035	C7	C24	H36	118.782
C8	C14	C13	121.035	C8	C14	H26	118.782
C8	C15	C16	121.035	C8	C15	H27	118.782
C9	C16	C15	121.035	C9	C16	H28	118.782
C9	C17	C18	121.035	C9	C17	H29	118.782
C10	C18	C17	121.035	C10	C18	H30	118.782
C10	C19	C20	121.035	C10	C19	H31	118.782
C11	C20	C19	121.035	C11	C20	H32	118.782
C11	C21	C22	121.035	C11	C21	H33	118.782
C12	C22	C21	121.035	C12	C22	H34	118.782
C12	C23	C24	121.035	C12	C23	H35	118.782
C13	C7	C24	122.071	C13	C14	H26	120.182
C14	C8	C15	122.071	C14	C13	H25	120.182
C15	C16	H28	120.182	C16	C9	C17	122.071
C16	C15	H27	120.182	C17	C18	H30	120.182
C18	C10	C19	122.071	C18	C17	H29	120.182
C19	C20	H32	120.182	C20	C11	C21	122.071
C20	C19	H31	120.182	C21	C22	H34	120.182
C22	C12	C23	122.071	C22	C21	H33	120.182
C23	C24	H36	120.182	C24	C23	H35	120.182

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)