CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-138.757698
Energy at 298.15K	-138.771052
HF Energy	-138.757698
Nuclear repulsion energy	862.105442

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3391	3046	0.00
2	A_1g	1791	1609	0.00
3	A_1g	1471	1321	0.00
4	A_1g	1327	1192	0.00
5	A_1g	1109	996	0.00
6	A_1g	510	458	0.00
7	A_1u	1100	988	0.00
8	A_1u	566	509	0.00
9	A_2g	3362	3019	0.00
10	A_2g	1694	1521	0.00
11	A_2g	1328	1192	0.00
12	A_2g	945	849	0.00
13	A_2g	618	555	0.00
14	A_2u	1006	903	251.97
15	A_2u	605	544	51.53
16	A_2u	140	126	8.74
17	B_1g	894	803	0.00
18	B_1g	183	164	0.00
19	B_1u	3366	3023	0.00
20	B_1u	1748	1570	0.00
21	B_1u	1547	1389	0.00
22	B_1u	1236	1110	0.00
23	B_1u	708	636	0.00
24	B_1u	585	525	0.00
25	B_2g	1124	1009	0.00
26	B_2g	964	865	0.00
27	B_2g	718	645	0.00
28	B_2g	246	221	0.00
29	B_2u	3385	3040	0.00
30	B_2u	1683	1511	0.00
31	B_2u	1460	1311	0.00
32	B_2u	1267	1138	0.00
33	B_2u	1126	1011	0.00
34	B_2u	496	445	0.00
35	E_1g	1109	996	0.00
35	E_1g	1109	996	0.00
36	E_1g	981	881	0.00
36	E_1g	981	881	0.00
37	E_1g	737	662	0.00
37	E_1g	737	662	0.00
38	E_1g	500	449	0.00
38	E_1g	500	449	0.00
39	E_1g	336	302	0.00
39	E_1g	336	302	0.00
40	E_1u	3390	3044	145.27
40	E_1u	3390	3044	145.27
41	E_1u	3363	3020	8.87
41	E_1u	3363	3020	8.87
42	E_1u	1812	1627	5.13
42	E_1u	1812	1627	5.13
43	E_1u	1653	1485	5.42
43	E_1u	1653	1485	5.42
44	E_1u	1539	1382	0.13
44	E_1u	1539	1382	0.13
45	E_1u	1413	1269	18.91
45	E_1u	1413	1269	18.91
46	E_1u	1315	1181	2.40
46	E_1u	1315	1181	2.40
47	E_1u	1234	1109	5.99
47	E_1u	1234	1109	5.99
48	E_1u	869	780	0.10
48	E_1u	869	780	0.10
49	E_1u	818	735	13.07
49	E_1u	818	735	13.07
50	E_1u	397	356	3.50
50	E_1u	397	356	3.50
51	E_2g	3387	3041	0.00
51	E_2g	3387	3041	0.00
52	E_2g	3365	3022	0.00
52	E_2g	3365	3022	0.00
53	E_2g	1827	1641	0.00
53	E_2g	1827	1641	0.00
54	E_2g	1596	1434	0.00
54	E_2g	1596	1434	0.00
55	E_2g	1561	1401	0.00
55	E_2g	1561	1401	0.00
56	E_2g	1528	1372	0.00
56	E_2g	1528	1372	0.00
57	E_2g	1306	1173	0.00
57	E_2g	1306	1173	0.00
58	E_2g	1255	1127	0.00
58	E_2g	1255	1127	0.00
59	E_2g	1067	958	0.00
59	E_2g	1067	958	0.00
60	E_2g	716	643	0.00
60	E_2g	716	643	0.00
61	E_2g	510	458	0.00
61	E_2g	510	458	0.00
62	E_2g	384	345	0.00
62	E_2g	384	345	0.00
63	E_2u	1119	1005	0.00
63	E_2u	1119	1005	0.00
64	E_2u	949	852	0.00
64	E_2u	949	852	0.00
65	E_2u	911	818	0.00
65	E_2u	911	818	0.00
66	E_2u	629	565	0.00
66	E_2u	629	565	0.00
67	E_2u	332	298	0.00
67	E_2u	332	298	0.00
68	E_2u	97	87	0.00
68	E_2u	97	87	0.00

Unscaled Zero Point Vibrational Energy (zpe) 65855.1 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 59137.9 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 HF/CEP-31G*

A	B	C
0.01099	0.01099	0.00550

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

Geometric Data calculated at HF/CEP-31G*

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.442
C2	1.249	0.721
C3	1.249	-0.721
C4	0.000	-1.442
C5	-1.249	-0.721
C6	-1.249	0.721
C7	0.000	2.858
C8	2.475	1.429
C9	2.475	-1.429
C10	0.000	-2.858
C11	-2.475	-1.429
C12	-2.475	1.429
C13	1.260	3.556
C14	2.450	2.869
C15	3.710	0.687
C16	3.710	-0.687
C17	2.450	-2.869
C18	1.260	-3.556
C19	-1.260	-3.556
C20	-2.450	-2.869
C21	-3.710	-0.687
C22	-3.710	0.687
C23	-2.450	2.869
C24	-1.260	3.556
H25	1.257	4.636
H26	3.386	3.407
H27	4.644	1.229
H28	4.644	-1.229
H29	3.386	-3.407
H30	1.257	-4.636
H31	-1.257	-4.636
H32	-3.386	-3.407
H33	-4.644	-1.229
H34	-4.644	1.229
H35	-3.386	3.407
H36	-1.257	4.636

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		1.4423	2.4981	2.8846	2.4981	1.4423	1.4157	2.4751	3.7908	4.3002	3.7908	2.4751	2.4610	2.8351	3.7859	4.2774	4.9589	5.1549	5.1549	4.9589	4.2774	3.7859	2.8351	2.4610	3.4323	3.9149	4.6485	5.3572	5.9145	6.2070	6.2070	5.9145	5.3572	4.6485	3.9149	3.4323
C2	1.4423		1.4423	2.4981	2.8846	2.4981	2.4751	1.4157	2.4751	3.7908	4.3002	3.7908	2.8351	2.4610	2.4610	2.8351	3.7859	4.2774	4.9589	5.1549	5.1549	4.9589	4.2774	3.7859	3.9149	3.4324	3.4324	3.9149	4.6485	5.3572	5.9145	6.2070	6.2070	5.9145	5.3572	4.6485
C3	2.4981	1.4423		1.4423	2.4981	2.8846	3.7908	2.4751	1.4157	2.4751	3.7908	4.3002	4.2774	3.7859	2.8351	2.4610	2.4610	2.8351	3.7859	4.2774	4.9589	5.1549	5.1549	4.9589	5.3572	4.6485	3.9149	3.4324	3.4324	3.9149	4.6485	5.3572	5.9145	6.2070	6.2070	5.9145
C4	2.8846	2.4981	1.4423		1.4423	2.4981	4.3002	3.7908	2.4751	1.4157	2.4751	3.7908	5.1549	4.9589	4.2774	3.7859	2.8351	2.4610	2.4610	2.8351	3.7859	4.2774	4.9589	5.1549	6.2070	5.9145	5.3572	4.6485	3.9149	3.4323	3.4323	3.9149	4.6485	5.3572	5.9145	6.2070
C5	2.4981	2.8846	2.4981	1.4423		1.4423	3.7908	4.3002	3.7908	2.4751	1.4157	2.4751	4.9589	5.1549	5.1549	4.9589	4.2774	3.7859	2.8351	2.4610	2.4610	2.8351	3.7859	4.2774	5.9145	6.2070	6.2070	5.9145	5.3572	4.6485	3.9149	3.4324	3.4324	3.9149	4.6485	5.3572
C6	1.4423	2.4981	2.8846	2.4981	1.4423		2.4751	3.7908	4.3002	3.7908	2.4751	1.4157	3.7859	4.2774	4.9589	5.1549	5.1549	4.9589	4.2774	3.7859	2.8351	2.4610	2.4610	2.8351	4.6485	5.3572	5.9145	6.2070	6.2070	5.9145	5.3572	4.6485	3.9149	3.4324	3.4324	3.9149
C7	1.4157	2.4751	3.7908	4.3002	3.7908	2.4751		2.8579	4.9501	5.7159	4.9501	2.8579	1.4405	2.4498	4.2983	5.1312	6.2292	6.5368	6.5368	6.2292	5.1312	4.2983	2.4498	1.4405	2.1778	3.4304	4.9210	6.1860	7.1215	7.5987	7.5987	7.1215	6.1860	4.9210	3.4304	2.1778
C8	2.4751	1.4157	2.4751	3.7908	4.3002	3.7908	2.8579		2.8579	4.9501	5.7159	4.9501	2.4498	1.4405	1.4405	2.4498	4.2983	5.1311	6.2292	6.5368	6.5368	6.2292	5.1312	4.2983	3.4304	2.1778	2.1778	3.4304	4.9210	6.1860	7.1215	7.5987	7.5987	7.1215	6.1860	4.9210
C9	3.7908	2.4751	1.4157	2.4751	3.7908	4.3002	4.9501	2.8579		2.8579	4.9501	5.7159	5.1311	4.2983	2.4498	1.4405	1.4405	2.4498	4.2983	5.1312	6.2292	6.5368	6.5368	6.2292	6.1860	4.9210	3.4304	2.1778	2.1778	3.4304	4.9210	6.1860	7.1215	7.5987	7.5987	7.1215
C10	4.3002	3.7908	2.4751	1.4157	2.4751	3.7908	5.7159	4.9501	2.8579		2.8579	4.9501	6.5368	6.2292	5.1312	4.2983	2.4498	1.4405	1.4405	2.4498	4.2983	5.1312	6.2292	6.5368	7.5987	7.1215	6.1860	4.9210	3.4304	2.1778	2.1778	3.4304	4.9210	6.1860	7.1215	7.5987
C11	3.7908	4.3002	3.7908	2.4751	1.4157	2.4751	4.9501	5.7159	4.9501	2.8579		2.8579	6.2292	6.5368	6.5368	6.2292	5.1312	4.2983	2.4498	1.4405	1.4405	2.4498	4.2983	5.1311	7.1215	7.5987	7.5987	7.1215	6.1860	4.9210	3.4304	2.1778	2.1778	3.4304	4.9210	6.1860
C12	2.4751	3.7908	4.3002	3.7908	2.4751	1.4157	2.8579	4.9501	5.7159	4.9501	2.8579		4.2983	5.1312	6.2292	6.5368	6.5368	6.2292	5.1311	4.2983	2.4498	1.4405	1.4405	2.4498	4.9210	6.1860	7.1215	7.5987	7.5987	7.1215	6.1860	4.9210	3.4304	2.1778	2.1778	3.4304
C13	2.4610	2.8351	4.2774	5.1549	4.9589	3.7859	1.4405	2.4498	5.1311	6.5368	6.2292	4.2983		1.3739	3.7728	4.8996	6.5348	7.1125	7.5457	7.4195	6.5348	5.7386	3.7728	2.5199	1.0798	2.1315	4.1067	5.8607	7.2806	8.1923	8.5703	8.3710	7.5994	6.3457	4.6486	2.7392
C14	2.8351	2.4610	3.7859	4.9589	5.1549	4.2774	2.4498	1.4405	4.2983	6.2292	6.5368	5.1312	1.3739		2.5199	3.7728	5.7386	6.5348	7.4195	7.5457	7.1125	6.5348	4.8996	3.7728	2.1315	1.0798	2.7392	4.6486	6.3457	7.5994	8.3710	8.5703	8.1923	7.2806	5.8607	4.1067
C15	3.7859	2.4610	2.8351	4.2774	5.1549	4.9589	4.2983	1.4405	2.4498	5.1312	6.5368	6.2292	3.7728	2.5199		1.3739	3.7728	4.8996	6.5348	7.1125	7.5457	7.4195	6.5348	5.7386	4.6486	2.7392	1.0798	2.1315	4.1067	5.8607	7.2806	8.1923	8.5703	8.3710	7.5994	6.3457
C16	4.2774	2.8351	2.4610	3.7859	4.9589	5.1549	5.1312	2.4498	1.4405	4.2983	6.2292	6.5368	4.8996	3.7728	1.3739		2.5199	3.7728	5.7386	6.5348	7.4195	7.5457	7.1125	6.5348	5.8607	4.1067	2.1315	1.0798	2.7392	4.6486	6.3457	7.5994	8.3710	8.5703	8.1923	7.2806
C17	4.9589	3.7859	2.4610	2.8351	4.2774	5.1549	6.2292	4.2983	1.4405	2.4498	5.1312	6.5368	6.5348	5.7386	3.7728	2.5199		1.3739	3.7728	4.8996	6.5348	7.1125	7.5457	7.4195	7.5994	6.3457	4.6486	2.7392	1.0798	2.1315	4.1067	5.8607	7.2806	8.1923	8.5703	8.3710
C18	5.1549	4.2774	2.8351	2.4610	3.7859	4.9589	6.5368	5.1311	2.4498	1.4405	4.2983	6.2292	7.1125	6.5348	4.8996	3.7728	1.3739		2.5199	3.7728	5.7386	6.5348	7.4195	7.5457	8.1923	7.2806	5.8607	4.1067	2.1315	1.0798	2.7392	4.6486	6.3457	7.5994	8.3710	8.5703
C19	5.1549	4.9589	3.7859	2.4610	2.8351	4.2774	6.5368	6.2292	4.2983	1.4405	2.4498	5.1311	7.5457	7.4195	6.5348	5.7386	3.7728	2.5199		1.3739	3.7728	4.8996	6.5348	7.1125	8.5703	8.3710	7.5994	6.3457	4.6486	2.7392	1.0798	2.1315	4.1067	5.8607	7.2806	8.1923
C20	4.9589	5.1549	4.2774	2.8351	2.4610	3.7859	6.2292	6.5368	5.1312	2.4498	1.4405	4.2983	7.4195	7.5457	7.1125	6.5348	4.8996	3.7728	1.3739		2.5199	3.7728	5.7386	6.5348	8.3710	8.5703	8.1923	7.2806	5.8607	4.1067	2.1315	1.0798	2.7392	4.6486	6.3457	7.5994
C21	4.2774	5.1549	4.9589	3.7859	2.4610	2.8351	5.1312	6.5368	6.2292	4.2983	1.4405	2.4498	6.5348	7.1125	7.5457	7.4195	6.5348	5.7386	3.7728	2.5199		1.3739	3.7728	4.8996	7.2806	8.1923	8.5703	8.3710	7.5994	6.3457	4.6486	2.7392	1.0798	2.1315	4.1067	5.8607
C22	3.7859	4.9589	5.1549	4.2774	2.8351	2.4610	4.2983	6.2292	6.5368	5.1312	2.4498	1.4405	5.7386	6.5348	7.4195	7.5457	7.1125	6.5348	4.8996	3.7728	1.3739		2.5199	3.7728	6.3457	7.5994	8.3710	8.5703	8.1923	7.2806	5.8607	4.1067	2.1315	1.0798	2.7392	4.6486
C23	2.8351	4.2774	5.1549	4.9589	3.7859	2.4610	2.4498	5.1312	6.5368	6.2292	4.2983	1.4405	3.7728	4.8996	6.5348	7.1125	7.5457	7.4195	6.5348	5.7386	3.7728	2.5199		1.3739	4.1067	5.8607	7.2806	8.1923	8.5703	8.3710	7.5994	6.3457	4.6486	2.7392	1.0798	2.1315
C24	2.4610	3.7859	4.9589	5.1549	4.2774	2.8351	1.4405	4.2983	6.2292	6.5368	5.1311	2.4498	2.5199	3.7728	5.7386	6.5348	7.4195	7.5457	7.1125	6.5348	4.8996	3.7728	1.3739		2.7392	4.6486	6.3457	7.5994	8.3710	8.5703	8.1923	7.2806	5.8607	4.1067	2.1315	1.0798
H25	3.4323	3.9149	5.3572	6.2070	5.9145	4.6485	2.1778	3.4304	6.1860	7.5987	7.1215	4.9210	1.0798	2.1315	4.6486	5.8607	7.5994	8.1923	8.5703	8.3710	7.2806	6.3457	4.1067	2.7392		2.4581	4.8035	6.7724	8.3199	9.2720	9.6070	9.2872	8.3199	6.8139	4.8035	2.5148
H26	3.9149	3.4324	4.6485	5.9145	6.2070	5.3572	3.4304	2.1778	4.9210	7.1215	7.5987	6.1860	2.1315	1.0798	2.7392	4.1067	6.3457	7.2806	8.3710	8.5703	8.1923	7.5994	5.8607	4.6486	2.4581		2.5148	4.8035	6.8139	8.3199	9.2872	9.6070	9.2720	8.3199	6.7724	4.8035
H27	4.6485	3.4324	3.9149	5.3572	6.2070	5.9145	4.9210	2.1778	3.4304	6.1860	7.5987	7.1215	4.1067	2.7392	1.0798	2.1315	4.6486	5.8607	7.5994	8.1923	8.5703	8.3710	7.2806	6.3457	4.8035	2.5148		2.4581	4.8035	6.7724	8.3199	9.2720	9.6070	9.2872	8.3199	6.8139
H28	5.3572	3.9149	3.4324	4.6485	5.9145	6.2070	6.1860	3.4304	2.1778	4.9210	7.1215	7.5987	5.8607	4.6486	2.1315	1.0798	2.7392	4.1067	6.3457	7.2806	8.3710	8.5703	8.1923	7.5994	6.7724	4.8035	2.4581		2.5148	4.8035	6.8139	8.3199	9.2872	9.6070	9.2720	8.3199
H29	5.9145	4.6485	3.4324	3.9149	5.3572	6.2070	7.1215	4.9210	2.1778	3.4304	6.1860	7.5987	7.2806	6.3457	4.1067	2.7392	1.0798	2.1315	4.6486	5.8607	7.5994	8.1923	8.5703	8.3710	8.3199	6.8139	4.8035	2.5148		2.4581	4.8035	6.7724	8.3199	9.2720	9.6070	9.2872
H30	6.2070	5.3572	3.9149	3.4323	4.6485	5.9145	7.5987	6.1860	3.4304	2.1778	4.9210	7.1215	8.1923	7.5994	5.8607	4.6486	2.1315	1.0798	2.7392	4.1067	6.3457	7.2806	8.3710	8.5703	9.2720	8.3199	6.7724	4.8035	2.4581		2.5148	4.8035	6.8139	8.3199	9.2872	9.6070
H31	6.2070	5.9145	4.6485	3.4323	3.9149	5.3572	7.5987	7.1215	4.9210	2.1778	3.4304	6.1860	8.5703	8.3710	7.2806	6.3457	4.1067	2.7392	1.0798	2.1315	4.6486	5.8607	7.5994	8.1923	9.6070	9.2872	8.3199	6.8139	4.8035	2.5148		2.4581	4.8035	6.7724	8.3199	9.2720
H32	5.9145	6.2070	5.3572	3.9149	3.4324	4.6485	7.1215	7.5987	6.1860	3.4304	2.1778	4.9210	8.3710	8.5703	8.1923	7.5994	5.8607	4.6486	2.1315	1.0798	2.7392	4.1067	6.3457	7.2806	9.2872	9.6070	9.2720	8.3199	6.7724	4.8035	2.4581		2.5148	4.8035	6.8139	8.3199
H33	5.3572	6.2070	5.9145	4.6485	3.4324	3.9149	6.1860	7.5987	7.1215	4.9210	2.1778	3.4304	7.5994	8.1923	8.5703	8.3710	7.2806	6.3457	4.1067	2.7392	1.0798	2.1315	4.6486	5.8607	8.3199	9.2720	9.6070	9.2872	8.3199	6.8139	4.8035	2.5148		2.4581	4.8035	6.7724
H34	4.6485	5.9145	6.2070	5.3572	3.9149	3.4324	4.9210	7.1215	7.5987	6.1860	3.4304	2.1778	6.3457	7.2806	8.3710	8.5703	8.1923	7.5994	5.8607	4.6486	2.1315	1.0798	2.7392	4.1067	6.8139	8.3199	9.2872	9.6070	9.2720	8.3199	6.7724	4.8035	2.4581		2.5148	4.8035
H35	3.9149	5.3572	6.2070	5.9145	4.6485	3.4324	3.4304	6.1860	7.5987	7.1215	4.9210	2.1778	4.6486	5.8607	7.5994	8.1923	8.5703	8.3710	7.2806	6.3457	4.1067	2.7392	1.0798	2.1315	4.8035	6.7724	8.3199	9.2720	9.6070	9.2872	8.3199	6.8139	4.8035	2.5148		2.4581
H36	3.4323	4.6485	5.9145	6.2070	5.3572	3.9149	2.1778	4.9210	7.1215	7.5987	6.1860	3.4304	2.7392	4.1067	6.3457	7.2806	8.3710	8.5703	8.1923	7.5994	5.8607	4.6486	2.1315	1.0798	2.5148	4.8035	6.8139	8.3199	9.2872	9.6070	9.2720	8.3199	6.7724	4.8035	2.4581

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	118.996	C1	C7	C24	118.996
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.996	C2	C8	C15	118.996
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.996
C3	C9	C17	118.996	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.996	C4	C10	C19	118.996
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.996	C5	C11	C21	118.996
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.996	C6	C12	C23	118.996
C7	C13	C14	121.004	C7	C13	H25	118.860
C7	C24	C23	121.004	C7	C24	H36	118.860
C8	C14	C13	121.004	C8	C14	H26	118.860
C8	C15	C16	121.004	C8	C15	H27	118.860
C9	C16	C15	121.004	C9	C16	H28	118.860
C9	C17	C18	121.004	C9	C17	H29	118.860
C10	C18	C17	121.004	C10	C18	H30	118.860
C10	C19	C20	121.004	C10	C19	H31	118.860
C11	C20	C19	121.004	C11	C20	H32	118.860
C11	C21	C22	121.004	C11	C21	H33	118.860
C12	C22	C21	121.004	C12	C22	H34	118.860
C12	C23	C24	121.004	C12	C23	H35	118.860
C13	C7	C24	122.008	C13	C14	H26	120.136
C14	C8	C15	122.008	C14	C13	H25	120.136
C15	C16	H28	120.136	C16	C9	C17	122.008
C16	C15	H27	120.136	C17	C18	H30	120.136
C18	C10	C19	122.008	C18	C17	H29	120.136
C19	C20	H32	120.136	C20	C11	C21	122.008
C20	C19	H31	120.136	C21	C22	H34	120.136
C22	C12	C23	122.008	C22	C21	H33	120.136
C23	C24	H36	120.136	C24	C23	H35	120.136

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.322
2	C	-0.322
3	C	-0.322
4	C	-0.322
5	C	-0.322
6	C	-0.322
7	C	0.297
8	C	0.297
9	C	0.297
10	C	0.297
11	C	0.297
12	C	0.297
13	C	-0.296
14	C	-0.296
15	C	-0.296
16	C	-0.296
17	C	-0.296
18	C	-0.296
19	C	-0.296
20	C	-0.296
21	C	-0.296
22	C	-0.296
23	C	-0.296
24	C	-0.296
25	H	0.309
26	H	0.309
27	H	0.309
28	H	0.309
29	H	0.309
30	H	0.309
31	H	0.309
32	H	0.309
33	H	0.309
34	H	0.309
35	H	0.309
36	H	0.309

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-117.259	0.000	0.000
y	0.000	-117.259	0.000
z	0.000	0.000	-147.887

Traceless
	x	y	z
x	15.314	0.000	0.000
y	0.000	15.314	0.000
z	0.000	0.000	-30.628

Polar
3z²-r²	-61.255
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	51.315	0.000	0.000
y	0.000	51.315	0.000
z	0.000	0.000	12.686

<r²> (average value of r²) Å²

<r²>	1285.700
(<r²>)^1/2	35.857

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: HF/CEP-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. 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. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C24H12 (Coronene)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)