CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-915.700250
Energy at 298.15K	-915.714136
HF Energy	-915.700250
Nuclear repulsion energy	1834.977057

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3399	3060	0.00
2	A_1g	1791	1613	0.00
3	A_1g	1494	1346	0.00
4	A_1g	1364	1228	0.00
5	A_1g	1120	1008	0.00
6	A_1g	505	454	0.00
7	A_1u	1118	1007	0.00
8	A_1u	599	539	0.00
9	A_2g	3370	3034	0.00
10	A_2g	1709	1538	0.00
11	A_2g	1381	1243	0.00
12	A_2g	1032	929	0.00
13	A_2g	703	633	0.00
14	A_2u	1010	909	276.20
15	A_2u	639	576	67.41
16	A_2u	143	128	11.06
17	B_1g	890	802	0.00
18	B_1g	186	167	0.00
19	B_1u	3373	3037	0.00
20	B_1u	1754	1579	0.00
21	B_1u	1578	1421	0.00
22	B_1u	1290	1162	0.00
23	B_1u	729	656	0.00
24	B_1u	615	554	0.00
25	B_2g	1149	1035	0.00
26	B_2g	998	898	0.00
27	B_2g	760	685	0.00
28	B_2g	256	230	0.00
29	B_2u	3393	3055	0.00
30	B_2u	1687	1519	0.00
31	B_2u	1468	1322	0.00
32	B_2u	1289	1161	0.00
33	B_2u	1178	1061	0.00
34	B_2u	522	470	0.00
35	E_1g	1129	1016	0.00
35	E_1g	1129	1016	0.00
36	E_1g	987	889	0.00
36	E_1g	987	889	0.00
37	E_1g	768	692	0.00
37	E_1g	768	692	0.00
38	E_1g	515	464	0.00
38	E_1g	515	464	0.00
39	E_1g	337	303	0.00
39	E_1g	337	303	0.00
40	E_1u	3397	3058	141.73
40	E_1u	3397	3058	141.73
41	E_1u	3371	3035	10.36
41	E_1u	3371	3035	10.36
42	E_1u	1814	1634	9.45
42	E_1u	1814	1634	9.45
43	E_1u	1665	1499	5.79
43	E_1u	1665	1499	5.79
44	E_1u	1554	1399	0.21
44	E_1u	1554	1399	0.21
45	E_1u	1447	1303	29.69
45	E_1u	1447	1303	29.69
46	E_1u	1344	1211	2.60
46	E_1u	1344	1211	2.60
47	E_1u	1270	1144	10.89
47	E_1u	1270	1144	10.89
48	E_1u	879	791	0.01
48	E_1u	879	791	0.01
49	E_1u	853	768	10.41
49	E_1u	853	768	10.41
50	E_1u	413	372	3.80
50	E_1u	413	372	3.80
51	E_2g	3394	3056	0.00
51	E_2g	3394	3056	0.00
52	E_2g	3373	3037	0.00
52	E_2g	3373	3037	0.00
53	E_2g	1823	1641	0.00
53	E_2g	1823	1641	0.00
54	E_2g	1608	1448	0.00
54	E_2g	1608	1448	0.00
55	E_2g	1570	1414	0.00
55	E_2g	1570	1414	0.00
56	E_2g	1550	1395	0.00
56	E_2g	1550	1395	0.00
57	E_2g	1329	1197	0.00
57	E_2g	1329	1197	0.00
58	E_2g	1299	1170	0.00
58	E_2g	1299	1170	0.00
59	E_2g	1085	977	0.00
59	E_2g	1085	977	0.00
60	E_2g	741	667	0.00
60	E_2g	741	667	0.00
61	E_2g	538	484	0.00
61	E_2g	538	484	0.00
62	E_2g	401	361	0.00
62	E_2g	401	361	0.00
63	E_2u	1143	1029	0.00
63	E_2u	1143	1029	0.00
64	E_2u	957	861	0.00
64	E_2u	957	861	0.00
65	E_2u	899	810	0.00
65	E_2u	899	810	0.00
66	E_2u	636	572	0.00
66	E_2u	636	572	0.00
67	E_2u	340	306	0.00
67	E_2u	340	306	0.00
68	E_2u	100	90	0.00
68	E_2u	100	90	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66768.9 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 60118.7 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/SDD

A	B	C
0.01117	0.01117	0.00559

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

Geometric Data calculated at HF/SDD

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	2.834
C8	2.455	1.417
C9	2.455	-1.417
C10	0.000	-2.834
C11	-2.455	-1.417
C12	-2.455	1.417
C13	1.249	3.528
C14	2.430	2.846
C15	3.680	0.682
C16	3.680	-0.682
C17	2.430	-2.846
C18	1.249	-3.528
C19	-1.249	-3.528
C20	-2.430	-2.846
C21	-3.680	-0.682
C22	-3.680	0.682
C23	-2.430	2.846
C24	-1.249	3.528
H25	1.245	4.601
H26	3.362	3.378
H27	4.607	1.222
H28	4.607	-1.222
H29	3.362	-3.378
H30	1.245	-4.601
H31	-1.245	-4.601
H32	-3.362	-3.378
H33	-4.607	-1.222
H34	-4.607	1.222
H35	-3.362	3.378
H36	-1.245	4.601

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	2.8599	2.4767	1.4299	1.4044	2.4546	3.7591	4.2642	3.7591	2.4546	2.4416	2.8127	3.7550	4.2427	4.9182	5.1126	5.1126	4.9182	4.2427	3.7550	2.8127	2.4416	3.4065	3.8858	4.6115	5.3158	5.8672	6.1579	6.1579	5.8672	5.3158	4.6115	3.8858	3.4065
C2	1.4299		1.4299	2.4767	2.8599	2.4767	2.4546	1.4044	2.4546	3.7591	4.2642	3.7591	2.8127	2.4416	2.4416	2.8127	3.7550	4.2427	4.9182	5.1126	5.1126	4.9182	4.2427	3.7550	3.8858	3.4065	3.4065	3.8858	4.6115	5.3158	5.8672	6.1579	6.1579	5.8672	5.3158	4.6115
C3	2.4767	1.4299		1.4299	2.4767	2.8599	3.7591	2.4546	1.4044	2.4546	3.7591	4.2642	4.2427	3.7550	2.8127	2.4416	2.4416	2.8127	3.7550	4.2427	4.9182	5.1126	5.1126	4.9182	5.3158	4.6115	3.8858	3.4065	3.4065	3.8858	4.6115	5.3158	5.8672	6.1579	6.1579	5.8672
C4	2.8599	2.4767	1.4299		1.4299	2.4767	4.2642	3.7591	2.4546	1.4044	2.4546	3.7591	5.1126	4.9182	4.2427	3.7550	2.8127	2.4416	2.4416	2.8127	3.7550	4.2427	4.9182	5.1126	6.1579	5.8672	5.3158	4.6115	3.8858	3.4065	3.4065	3.8858	4.6115	5.3158	5.8672	6.1579
C5	2.4767	2.8599	2.4767	1.4299		1.4299	3.7591	4.2642	3.7591	2.4546	1.4044	2.4546	4.9182	5.1126	5.1126	4.9182	4.2427	3.7550	2.8127	2.4416	2.4416	2.8127	3.7550	4.2427	5.8672	6.1579	6.1579	5.8672	5.3158	4.6115	3.8858	3.4065	3.4065	3.8858	4.6115	5.3158
C6	1.4299	2.4767	2.8599	2.4767	1.4299		2.4546	3.7591	4.2642	3.7591	2.4546	1.4044	3.7550	4.2427	4.9182	5.1126	5.1126	4.9182	4.2427	3.7550	2.8127	2.4416	2.4416	2.8127	4.6115	5.3158	5.8672	6.1579	6.1579	5.8672	5.3158	4.6115	3.8858	3.4065	3.4065	3.8858
C7	1.4044	2.4546	3.7591	4.2642	3.7591	2.4546		2.8343	4.9092	5.6686	4.9092	2.8343	1.4289	2.4304	4.2631	5.0896	6.1783	6.4835	6.4835	6.1783	5.0896	4.2631	2.4304	1.4289	2.1611	3.4057	4.8807	6.1383	7.0641	7.5386	7.5386	7.0641	6.1383	4.8807	3.4057	2.1611
C8	2.4546	1.4044	2.4546	3.7591	4.2642	3.7591	2.8343		2.8343	4.9092	5.6686	4.9092	2.4304	1.4289	1.4289	2.4304	4.2631	5.0896	6.1783	6.4835	6.4835	6.1783	5.0896	4.2631	3.4057	2.1611	2.1611	3.4057	4.8807	6.1383	7.0641	7.5386	7.5386	7.0641	6.1383	4.8807
C9	3.7591	2.4546	1.4044	2.4546	3.7591	4.2642	4.9092	2.8343		2.8343	4.9092	5.6686	5.0896	4.2631	2.4304	1.4289	1.4289	2.4304	4.2631	5.0896	6.1783	6.4835	6.4835	6.1783	6.1383	4.8807	3.4057	2.1611	2.1611	3.4057	4.8807	6.1383	7.0641	7.5386	7.5386	7.0641
C10	4.2642	3.7591	2.4546	1.4044	2.4546	3.7591	5.6686	4.9092	2.8343		2.8343	4.9092	6.4835	6.1783	5.0896	4.2631	2.4304	1.4289	1.4289	2.4304	4.2631	5.0896	6.1783	6.4835	7.5386	7.0641	6.1383	4.8807	3.4057	2.1611	2.1611	3.4057	4.8807	6.1383	7.0641	7.5386
C11	3.7591	4.2642	3.7591	2.4546	1.4044	2.4546	4.9092	5.6686	4.9092	2.8343		2.8343	6.1783	6.4835	6.4835	6.1783	5.0896	4.2631	2.4304	1.4289	1.4289	2.4304	4.2631	5.0896	7.0641	7.5386	7.5386	7.0641	6.1383	4.8807	3.4057	2.1611	2.1611	3.4057	4.8807	6.1383
C12	2.4546	3.7591	4.2642	3.7591	2.4546	1.4044	2.8343	4.9092	5.6686	4.9092	2.8343		4.2631	5.0896	6.1783	6.4835	6.4835	6.1783	5.0896	4.2631	2.4304	1.4289	1.4289	2.4304	4.8807	6.1383	7.0641	7.5386	7.5386	7.0641	6.1383	4.8807	3.4057	2.1611	2.1611	3.4057
C13	2.4416	2.8127	4.2427	5.1126	4.9182	3.7550	1.4289	2.4304	5.0896	6.4835	6.1783	4.2631		1.3636	3.7424	4.8607	6.4820	7.0554	7.4848	7.3595	6.4820	5.6917	3.7424	2.4988	1.0731	2.1178	4.0727	5.8167	7.2220	8.1285	8.5026	8.3042	7.5404	6.2937	4.6138	2.7153
C14	2.8127	2.4416	3.7550	4.9182	5.1126	4.2427	2.4304	1.4289	4.2631	6.1783	6.4835	5.0896	1.3636		2.4988	3.7424	5.6917	6.4820	7.3595	7.4848	7.0554	6.4820	4.8607	3.7424	2.1178	1.0731	2.7153	4.6138	6.2937	7.5404	8.3042	8.5026	8.1285	7.2220	5.8167	4.0727
C15	3.7550	2.4416	2.8127	4.2427	5.1126	4.9182	4.2631	1.4289	2.4304	5.0896	6.4835	6.1783	3.7424	2.4988		1.3636	3.7424	4.8607	6.4820	7.0554	7.4848	7.3595	6.4820	5.6917	4.6138	2.7153	1.0731	2.1178	4.0727	5.8167	7.2220	8.1285	8.5026	8.3042	7.5404	6.2937
C16	4.2427	2.8127	2.4416	3.7550	4.9182	5.1126	5.0896	2.4304	1.4289	4.2631	6.1783	6.4835	4.8607	3.7424	1.3636		2.4988	3.7424	5.6917	6.4820	7.3595	7.4848	7.0554	6.4820	5.8167	4.0727	2.1178	1.0731	2.7153	4.6138	6.2937	7.5404	8.3042	8.5026	8.1285	7.2220
C17	4.9182	3.7550	2.4416	2.8127	4.2427	5.1126	6.1783	4.2631	1.4289	2.4304	5.0896	6.4835	6.4820	5.6917	3.7424	2.4988		1.3636	3.7424	4.8607	6.4820	7.0554	7.4848	7.3595	7.5404	6.2937	4.6138	2.7153	1.0731	2.1178	4.0727	5.8167	7.2220	8.1285	8.5026	8.3042
C18	5.1126	4.2427	2.8127	2.4416	3.7550	4.9182	6.4835	5.0896	2.4304	1.4289	4.2631	6.1783	7.0554	6.4820	4.8607	3.7424	1.3636		2.4988	3.7424	5.6917	6.4820	7.3595	7.4848	8.1285	7.2220	5.8167	4.0727	2.1178	1.0731	2.7153	4.6138	6.2937	7.5404	8.3042	8.5026
C19	5.1126	4.9182	3.7550	2.4416	2.8127	4.2427	6.4835	6.1783	4.2631	1.4289	2.4304	5.0896	7.4848	7.3595	6.4820	5.6917	3.7424	2.4988		1.3636	3.7424	4.8607	6.4820	7.0554	8.5026	8.3042	7.5404	6.2937	4.6138	2.7153	1.0731	2.1178	4.0727	5.8167	7.2220	8.1285
C20	4.9182	5.1126	4.2427	2.8127	2.4416	3.7550	6.1783	6.4835	5.0896	2.4304	1.4289	4.2631	7.3595	7.4848	7.0554	6.4820	4.8607	3.7424	1.3636		2.4988	3.7424	5.6917	6.4820	8.3042	8.5026	8.1285	7.2220	5.8167	4.0727	2.1178	1.0731	2.7153	4.6138	6.2937	7.5404
C21	4.2427	5.1126	4.9182	3.7550	2.4416	2.8127	5.0896	6.4835	6.1783	4.2631	1.4289	2.4304	6.4820	7.0554	7.4848	7.3595	6.4820	5.6917	3.7424	2.4988		1.3636	3.7424	4.8607	7.2220	8.1285	8.5026	8.3042	7.5404	6.2937	4.6138	2.7153	1.0731	2.1178	4.0727	5.8167
C22	3.7550	4.9182	5.1126	4.2427	2.8127	2.4416	4.2631	6.1783	6.4835	5.0896	2.4304	1.4289	5.6917	6.4820	7.3595	7.4848	7.0554	6.4820	4.8607	3.7424	1.3636		2.4988	3.7424	6.2937	7.5404	8.3042	8.5026	8.1285	7.2220	5.8167	4.0727	2.1178	1.0731	2.7153	4.6138
C23	2.8127	4.2427	5.1126	4.9182	3.7550	2.4416	2.4304	5.0896	6.4835	6.1783	4.2631	1.4289	3.7424	4.8607	6.4820	7.0554	7.4848	7.3595	6.4820	5.6917	3.7424	2.4988		1.3636	4.0727	5.8167	7.2220	8.1285	8.5026	8.3042	7.5404	6.2937	4.6138	2.7153	1.0731	2.1178
C24	2.4416	3.7550	4.9182	5.1126	4.2427	2.8127	1.4289	4.2631	6.1783	6.4835	5.0896	2.4304	2.4988	3.7424	5.6917	6.4820	7.3595	7.4848	7.0554	6.4820	4.8607	3.7424	1.3636		2.7153	4.6138	6.2937	7.5404	8.3042	8.5026	8.1285	7.2220	5.8167	4.0727	2.1178	1.0731
H25	3.4065	3.8858	5.3158	6.1579	5.8672	4.6115	2.1611	3.4057	6.1383	7.5386	7.0641	4.8807	1.0731	2.1178	4.6138	5.8167	7.5404	8.1285	8.5026	8.3042	7.2220	6.2937	4.0727	2.7153		2.4446	4.7662	6.7239	8.2554	9.2016	9.5325	9.2137	8.2554	6.7570	4.7662	2.4897
H26	3.8858	3.4065	4.6115	5.8672	6.1579	5.3158	3.4057	2.1611	4.8807	7.0641	7.5386	6.1383	2.1178	1.0731	2.7153	4.0727	6.2937	7.2220	8.3042	8.5026	8.1285	7.5404	5.8167	4.6138	2.4446		2.4897	4.7662	6.7570	8.2554	9.2137	9.5325	9.2016	8.2554	6.7239	4.7662
H27	4.6115	3.4065	3.8858	5.3158	6.1579	5.8672	4.8807	2.1611	3.4057	6.1383	7.5386	7.0641	4.0727	2.7153	1.0731	2.1178	4.6138	5.8167	7.5404	8.1285	8.5026	8.3042	7.2220	6.2937	4.7662	2.4897		2.4446	4.7662	6.7239	8.2554	9.2016	9.5325	9.2137	8.2554	6.7570
H28	5.3158	3.8858	3.4065	4.6115	5.8672	6.1579	6.1383	3.4057	2.1611	4.8807	7.0641	7.5386	5.8167	4.6138	2.1178	1.0731	2.7153	4.0727	6.2937	7.2220	8.3042	8.5026	8.1285	7.5404	6.7239	4.7662	2.4446		2.4897	4.7662	6.7570	8.2554	9.2137	9.5325	9.2016	8.2554
H29	5.8672	4.6115	3.4065	3.8858	5.3158	6.1579	7.0641	4.8807	2.1611	3.4057	6.1383	7.5386	7.2220	6.2937	4.0727	2.7153	1.0731	2.1178	4.6138	5.8167	7.5404	8.1285	8.5026	8.3042	8.2554	6.7570	4.7662	2.4897		2.4446	4.7662	6.7239	8.2554	9.2016	9.5325	9.2137
H30	6.1579	5.3158	3.8858	3.4065	4.6115	5.8672	7.5386	6.1383	3.4057	2.1611	4.8807	7.0641	8.1285	7.5404	5.8167	4.6138	2.1178	1.0731	2.7153	4.0727	6.2937	7.2220	8.3042	8.5026	9.2016	8.2554	6.7239	4.7662	2.4446		2.4897	4.7662	6.7570	8.2554	9.2137	9.5325
H31	6.1579	5.8672	4.6115	3.4065	3.8858	5.3158	7.5386	7.0641	4.8807	2.1611	3.4057	6.1383	8.5026	8.3042	7.2220	6.2937	4.0727	2.7153	1.0731	2.1178	4.6138	5.8167	7.5404	8.1285	9.5325	9.2137	8.2554	6.7570	4.7662	2.4897		2.4446	4.7662	6.7239	8.2554	9.2016
H32	5.8672	6.1579	5.3158	3.8858	3.4065	4.6115	7.0641	7.5386	6.1383	3.4057	2.1611	4.8807	8.3042	8.5026	8.1285	7.5404	5.8167	4.6138	2.1178	1.0731	2.7153	4.0727	6.2937	7.2220	9.2137	9.5325	9.2016	8.2554	6.7239	4.7662	2.4446		2.4897	4.7662	6.7570	8.2554
H33	5.3158	6.1579	5.8672	4.6115	3.4065	3.8858	6.1383	7.5386	7.0641	4.8807	2.1611	3.4057	7.5404	8.1285	8.5026	8.3042	7.2220	6.2937	4.0727	2.7153	1.0731	2.1178	4.6138	5.8167	8.2554	9.2016	9.5325	9.2137	8.2554	6.7570	4.7662	2.4897		2.4446	4.7662	6.7239
H34	4.6115	5.8672	6.1579	5.3158	3.8858	3.4065	4.8807	7.0641	7.5386	6.1383	3.4057	2.1611	6.2937	7.2220	8.3042	8.5026	8.1285	7.5404	5.8167	4.6138	2.1178	1.0731	2.7153	4.0727	6.7570	8.2554	9.2137	9.5325	9.2016	8.2554	6.7239	4.7662	2.4446		2.4897	4.7662
H35	3.8858	5.3158	6.1579	5.8672	4.6115	3.4065	3.4057	6.1383	7.5386	7.0641	4.8807	2.1611	4.6138	5.8167	7.5404	8.1285	8.5026	8.3042	7.2220	6.2937	4.0727	2.7153	1.0731	2.1178	4.7662	6.7239	8.2554	9.2016	9.5325	9.2137	8.2554	6.7570	4.7662	2.4897		2.4446
H36	3.4065	4.6115	5.8672	6.1579	5.3158	3.8858	2.1611	4.8807	7.0641	7.5386	6.1383	3.4057	2.7153	4.0727	6.2937	7.2220	8.3042	8.5026	8.1285	7.5404	5.8167	4.6138	2.1178	1.0731	2.4897	4.7662	6.7570	8.2554	9.2137	9.5325	9.2016	8.2554	6.7239	4.7662	2.4446

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	119.028	C1	C7	C24	119.028
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	119.028	C2	C8	C15	119.028
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	119.028
C3	C9	C17	119.028	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	119.028	C4	C10	C19	119.028
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	119.028	C5	C11	C21	119.028
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	119.028	C6	C12	C23	119.028
C7	C13	C14	120.972	C7	C13	H25	118.785
C7	C24	C23	120.972	C7	C24	H36	118.785
C8	C14	C13	120.972	C8	C14	H26	118.785
C8	C15	C16	120.972	C8	C15	H27	118.785
C9	C16	C15	120.972	C9	C16	H28	118.785
C9	C17	C18	120.972	C9	C17	H29	118.785
C10	C18	C17	120.972	C10	C18	H30	118.785
C10	C19	C20	120.972	C10	C19	H31	118.785
C11	C20	C19	120.972	C11	C20	H32	118.785
C11	C21	C22	120.972	C11	C21	H33	118.785
C12	C22	C21	120.972	C12	C22	H34	118.785
C12	C23	C24	120.972	C12	C23	H35	118.785
C13	C7	C24	121.944	C13	C14	H26	120.243
C14	C8	C15	121.944	C14	C13	H25	120.243
C15	C16	H28	120.243	C16	C9	C17	121.944
C16	C15	H27	120.243	C17	C18	H30	120.243
C18	C10	C19	121.944	C18	C17	H29	120.243
C19	C20	H32	120.243	C20	C11	C21	121.944
C20	C19	H31	120.243	C21	C22	H34	120.243
C22	C12	C23	121.944	C22	C21	H33	120.243
C23	C24	H36	120.243	C24	C23	H35	120.243

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	0.050
2	C	0.050
3	C	0.050
4	C	0.050
5	C	0.050
6	C	0.050
7	C	0.401
8	C	0.401
9	C	0.401
10	C	0.401
11	C	0.401
12	C	0.401
13	C	-0.449
14	C	-0.449
15	C	-0.449
16	C	-0.449
17	C	-0.449
18	C	-0.449
19	C	-0.449
20	C	-0.449
21	C	-0.449
22	C	-0.449
23	C	-0.449
24	C	-0.449
25	H	0.224
26	H	0.224
27	H	0.224
28	H	0.224
29	H	0.224
30	H	0.224
31	H	0.224
32	H	0.224
33	H	0.224
34	H	0.224
35	H	0.224
36	H	0.224

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-118.776	0.000	0.000
y	0.000	-118.776	0.000
z	0.000	0.000	-151.551

Traceless
	x	y	z
x	16.387	0.000	0.000
y	0.000	16.387	0.000
z	0.000	0.000	-32.775

Polar
3z²-r²	-65.550
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	48.551	0.000	0.000
y	0.000	48.551	0.000
z	0.000	0.000	13.974

<r²> (average value of r²) Å²

<r²>	1724.823
(<r²>)^1/2	41.531

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: HF/SDD

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: HF/SDD

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)