CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-915.744960
Energy at 298.15K	-915.757415
HF Energy	-915.744960
Nuclear repulsion energy	1833.436614

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 PBE1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3227	3099	0.00
2	A_1g	1657	1591	0.00
3	A_1g	1400	1345	0.00
4	A_1g	1278	1227	0.00
5	A_1g	1061	1019	0.00
6	A_1g	490	471	0.00
7	A_1u	996	957	0.00
8	A_1u	550	529	0.00
9	A_2g	3205	3078	0.00
10	A_2g	1584	1521	0.00
11	A_2g	1296	1245	0.00
12	A_2g	971	932	0.00
13	A_2g	667	641	0.00
14	A_2u	895	859	236.45
15	A_2u	555	533	48.68
16	A_2u	123	118	9.93
17	B_1g	788	756	0.00
18	B_1g	168	162	0.00
19	B_1u	3207	3080	0.00
20	B_1u	1595	1532	0.00
21	B_1u	1479	1420	0.00
22	B_1u	1215	1167	0.00
23	B_1u	697	670	0.00
24	B_1u	577	554	0.00
25	B_2g	1023	983	0.00
26	B_2g	832	799	0.00
27	B_2g	656	630	0.00
28	B_2g	229	220	0.00
29	B_2u	3224	3096	0.00
30	B_2u	1533	1473	0.00
31	B_2u	1388	1333	0.00
32	B_2u	1226	1177	0.00
33	B_2u	1203	1155	0.00
34	B_2u	497	477	0.00
35	E_1g	1005	965	0.00
35	E_1g	1005	965	0.00
36	E_1g	874	839	0.00
36	E_1g	874	839	0.00
37	E_1g	681	654	0.00
37	E_1g	681	654	0.00
38	E_1g	462	444	0.00
38	E_1g	462	444	0.00
39	E_1g	295	283	0.00
39	E_1g	295	283	0.00
40	E_1u	3226	3098	54.13
40	E_1u	3226	3098	54.13
41	E_1u	3206	3079	2.14
41	E_1u	3206	3079	2.14
42	E_1u	1667	1601	17.64
42	E_1u	1667	1601	17.63
43	E_1u	1551	1489	2.14
43	E_1u	1551	1489	2.14
44	E_1u	1444	1387	0.37
44	E_1u	1444	1387	0.37
45	E_1u	1365	1311	29.12
45	E_1u	1365	1311	29.12
46	E_1u	1264	1214	0.67
46	E_1u	1264	1214	0.67
47	E_1u	1189	1142	9.46
47	E_1u	1189	1142	9.46
48	E_1u	838	805	0.13
48	E_1u	838	805	0.13
49	E_1u	807	775	6.48
49	E_1u	807	775	6.48
50	E_1u	394	379	3.19
50	E_1u	394	379	3.19
51	E_2g	3225	3097	0.00
51	E_2g	3225	3097	0.00
52	E_2g	3207	3080	0.00
52	E_2g	3207	3080	0.00
53	E_2g	1663	1597	0.00
53	E_2g	1663	1597	0.00
54	E_2g	1501	1441	0.00
54	E_2g	1501	1441	0.00
55	E_2g	1479	1421	0.00
55	E_2g	1479	1421	0.00
56	E_2g	1447	1390	0.00
56	E_2g	1447	1390	0.00
57	E_2g	1273	1223	0.00
57	E_2g	1273	1223	0.00
58	E_2g	1219	1170	0.00
58	E_2g	1219	1170	0.00
59	E_2g	1027	987	0.00
59	E_2g	1027	987	0.00
60	E_2g	709	681	0.00
60	E_2g	709	681	0.00
61	E_2g	510	489	0.00
61	E_2g	510	489	0.00
62	E_2g	381	366	0.00
62	E_2g	381	366	0.00
63	E_2u	1017	977	0.00
63	E_2u	1017	977	0.00
64	E_2u	836	802	0.00
64	E_2u	836	802	0.00
65	E_2u	781	750	0.00
65	E_2u	781	750	0.00
66	E_2u	549	527	0.00
66	E_2u	549	527	0.00
67	E_2u	305	292	0.00
67	E_2u	305	292	0.00
68	E_2u	90	87	0.00
68	E_2u	90	87	0.00

Unscaled Zero Point Vibrational Energy (zpe) 62228.6 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 59764.3 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 PBE1PBE/3-21G

A	B	C
0.01116	0.01116	0.00558

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.425
C2	1.234	0.712
C3	1.234	-0.712
C4	0.000	-1.425
C5	-1.234	-0.712
C6	-1.234	0.712
C7	0.000	2.842
C8	2.461	1.421
C9	2.461	-1.421
C10	0.000	-2.842
C11	-2.461	-1.421
C12	-2.461	1.421
C13	1.246	3.529
C14	2.433	2.844
C15	3.679	0.685
C16	3.679	-0.685
C17	2.433	-2.844
C18	1.246	-3.529
C19	-1.246	-3.529
C20	-2.433	-2.844
C21	-3.679	-0.685
C22	-3.679	0.685
C23	-2.433	2.844
C24	-1.246	3.529
H25	1.240	4.614
H26	3.376	3.381
H27	4.616	1.233
H28	4.616	-1.233
H29	3.376	-3.381
H30	1.240	-4.614
H31	-1.240	-4.614
H32	-3.376	-3.381
H33	-4.616	-1.233
H34	-4.616	1.233
H35	-3.376	3.381
H36	-1.240	4.614

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		1.4249	2.4680	2.8498	2.4680	1.4249	1.4173	2.4614	3.7627	4.2670	3.7627	2.4614	2.4452	2.8161	3.7527	4.2410	4.9130	5.1078	5.1078	4.9130	4.2410	3.7527	2.8161	2.4452	3.4216	3.9016	4.6197	5.3264	5.8728	6.1648	6.1648	5.8728	5.3264	4.6197	3.9016	3.4216
C2	1.4249		1.4249	2.4680	2.8498	2.4680	2.4614	1.4173	2.4614	3.7627	4.2670	3.7627	2.8161	2.4452	2.4452	2.8161	3.7527	4.2410	4.9130	5.1078	5.1078	4.9130	4.2410	3.7527	3.9016	3.4216	3.4216	3.9016	4.6197	5.3264	5.8728	6.1648	6.1648	5.8728	5.3264	4.6197
C3	2.4680	1.4249		1.4249	2.4680	2.8498	3.7627	2.4614	1.4173	2.4614	3.7627	4.2670	4.2410	3.7527	2.8161	2.4452	2.4452	2.8161	3.7527	4.2410	4.9130	5.1078	5.1078	4.9130	5.3264	4.6197	3.9016	3.4216	3.4216	3.9016	4.6197	5.3264	5.8728	6.1648	6.1648	5.8728
C4	2.8498	2.4680	1.4249		1.4249	2.4680	4.2670	3.7627	2.4614	1.4173	2.4614	3.7627	5.1078	4.9130	4.2410	3.7527	2.8161	2.4452	2.4452	2.8161	3.7527	4.2410	4.9130	5.1078	6.1648	5.8728	5.3264	4.6197	3.9016	3.4216	3.4216	3.9016	4.6197	5.3264	5.8728	6.1648
C5	2.4680	2.8498	2.4680	1.4249		1.4249	3.7627	4.2670	3.7627	2.4614	1.4173	2.4614	4.9130	5.1078	5.1078	4.9130	4.2410	3.7527	2.8161	2.4452	2.4452	2.8161	3.7527	4.2410	5.8728	6.1648	6.1648	5.8728	5.3264	4.6197	3.9016	3.4216	3.4216	3.9016	4.6197	5.3264
C6	1.4249	2.4680	2.8498	2.4680	1.4249		2.4614	3.7627	4.2670	3.7627	2.4614	1.4173	3.7527	4.2410	4.9130	5.1078	5.1078	4.9130	4.2410	3.7527	2.8161	2.4452	2.4452	2.8161	4.6197	5.3264	5.8728	6.1648	6.1648	5.8728	5.3264	4.6197	3.9016	3.4216	3.4216	3.9016
C7	1.4173	2.4614	3.7627	4.2670	3.7627	2.4614		2.8421	4.9227	5.6843	4.9227	2.8421	1.4229	2.4326	4.2649	5.0965	6.1843	6.4914	6.4914	6.1843	5.0965	4.2649	2.4326	1.4229	2.1625	3.4186	4.8881	6.1575	7.0796	7.5585	7.5585	7.0796	6.1575	4.8881	3.4186	2.1625
C8	2.4614	1.4173	2.4614	3.7627	4.2670	3.7627	2.8421		2.8421	4.9227	5.6843	4.9227	2.4326	1.4229	1.4229	2.4326	4.2649	5.0965	6.1843	6.4914	6.4914	6.1843	5.0965	4.2649	3.4186	2.1625	2.1625	3.4186	4.8881	6.1575	7.0796	7.5585	7.5585	7.0796	6.1575	4.8881
C9	3.7627	2.4614	1.4173	2.4614	3.7627	4.2670	4.9227	2.8421		2.8421	4.9227	5.6843	5.0965	4.2649	2.4326	1.4229	1.4229	2.4326	4.2649	5.0965	6.1843	6.4914	6.4914	6.1843	6.1575	4.8881	3.4186	2.1625	2.1625	3.4186	4.8881	6.1575	7.0796	7.5585	7.5585	7.0796
C10	4.2670	3.7627	2.4614	1.4173	2.4614	3.7627	5.6843	4.9227	2.8421		2.8421	4.9227	6.4914	6.1843	5.0965	4.2649	2.4326	1.4229	1.4229	2.4326	4.2649	5.0965	6.1843	6.4914	7.5585	7.0796	6.1575	4.8881	3.4186	2.1625	2.1625	3.4186	4.8881	6.1575	7.0796	7.5585
C11	3.7627	4.2670	3.7627	2.4614	1.4173	2.4614	4.9227	5.6843	4.9227	2.8421		2.8421	6.1843	6.4914	6.4914	6.1843	5.0965	4.2649	2.4326	1.4229	1.4229	2.4326	4.2649	5.0965	7.0796	7.5585	7.5585	7.0796	6.1575	4.8881	3.4186	2.1625	2.1625	3.4186	4.8881	6.1575
C12	2.4614	3.7627	4.2670	3.7627	2.4614	1.4173	2.8421	4.9227	5.6843	4.9227	2.8421		4.2649	5.0965	6.1843	6.4914	6.4914	6.1843	5.0965	4.2649	2.4326	1.4229	1.4229	2.4326	4.8881	6.1575	7.0796	7.5585	7.5585	7.0796	6.1575	4.8881	3.4186	2.1625	2.1625	3.4186
C13	2.4452	2.8161	4.2410	5.1078	4.9130	3.7527	1.4229	2.4326	5.0965	6.4914	6.1843	4.2649		1.3696	3.7422	4.8651	6.4817	7.0570	7.4844	7.3580	6.4817	5.6874	3.7422	2.4929	1.0855	2.1347	4.0768	5.8333	7.2299	8.1425	8.5136	8.3128	7.5525	6.2954	4.6247	2.7128
C14	2.8161	2.4452	3.7527	4.9130	5.1078	4.2410	2.4326	1.4229	4.2649	6.1843	6.4914	5.0965	1.3696		2.4929	3.7422	5.6874	6.4817	7.3580	7.4844	7.0570	6.4817	4.8651	3.7422	2.1347	1.0855	2.7128	4.6247	6.2954	7.5525	8.3128	8.5136	8.1425	7.2299	5.8333	4.0768
C15	3.7527	2.4452	2.8161	4.2410	5.1078	4.9130	4.2649	1.4229	2.4326	5.0965	6.4914	6.1843	3.7422	2.4929		1.3696	3.7422	4.8651	6.4817	7.0570	7.4844	7.3580	6.4817	5.6874	4.6247	2.7128	1.0855	2.1347	4.0768	5.8333	7.2299	8.1425	8.5136	8.3128	7.5525	6.2954
C16	4.2410	2.8161	2.4452	3.7527	4.9130	5.1078	5.0965	2.4326	1.4229	4.2649	6.1843	6.4914	4.8651	3.7422	1.3696		2.4929	3.7422	5.6874	6.4817	7.3580	7.4844	7.0570	6.4817	5.8333	4.0768	2.1347	1.0855	2.7128	4.6247	6.2954	7.5525	8.3128	8.5136	8.1425	7.2299
C17	4.9130	3.7527	2.4452	2.8161	4.2410	5.1078	6.1843	4.2649	1.4229	2.4326	5.0965	6.4914	6.4817	5.6874	3.7422	2.4929		1.3696	3.7422	4.8651	6.4817	7.0570	7.4844	7.3580	7.5525	6.2954	4.6247	2.7128	1.0855	2.1347	4.0768	5.8333	7.2299	8.1425	8.5136	8.3128
C18	5.1078	4.2410	2.8161	2.4452	3.7527	4.9130	6.4914	5.0965	2.4326	1.4229	4.2649	6.1843	7.0570	6.4817	4.8651	3.7422	1.3696		2.4929	3.7422	5.6874	6.4817	7.3580	7.4844	8.1425	7.2299	5.8333	4.0768	2.1347	1.0855	2.7128	4.6247	6.2954	7.5525	8.3128	8.5136
C19	5.1078	4.9130	3.7527	2.4452	2.8161	4.2410	6.4914	6.1843	4.2649	1.4229	2.4326	5.0965	7.4844	7.3580	6.4817	5.6874	3.7422	2.4929		1.3696	3.7422	4.8651	6.4817	7.0570	8.5136	8.3128	7.5525	6.2954	4.6247	2.7128	1.0855	2.1347	4.0768	5.8333	7.2299	8.1425
C20	4.9130	5.1078	4.2410	2.8161	2.4452	3.7527	6.1843	6.4914	5.0965	2.4326	1.4229	4.2649	7.3580	7.4844	7.0570	6.4817	4.8651	3.7422	1.3696		2.4929	3.7422	5.6874	6.4817	8.3128	8.5136	8.1425	7.2299	5.8333	4.0768	2.1347	1.0855	2.7128	4.6247	6.2954	7.5525
C21	4.2410	5.1078	4.9130	3.7527	2.4452	2.8161	5.0965	6.4914	6.1843	4.2649	1.4229	2.4326	6.4817	7.0570	7.4844	7.3580	6.4817	5.6874	3.7422	2.4929		1.3696	3.7422	4.8651	7.2299	8.1425	8.5136	8.3128	7.5525	6.2954	4.6247	2.7128	1.0855	2.1347	4.0768	5.8333
C22	3.7527	4.9130	5.1078	4.2410	2.8161	2.4452	4.2649	6.1843	6.4914	5.0965	2.4326	1.4229	5.6874	6.4817	7.3580	7.4844	7.0570	6.4817	4.8651	3.7422	1.3696		2.4929	3.7422	6.2954	7.5525	8.3128	8.5136	8.1425	7.2299	5.8333	4.0768	2.1347	1.0855	2.7128	4.6247
C23	2.8161	4.2410	5.1078	4.9130	3.7527	2.4452	2.4326	5.0965	6.4914	6.1843	4.2649	1.4229	3.7422	4.8651	6.4817	7.0570	7.4844	7.3580	6.4817	5.6874	3.7422	2.4929		1.3696	4.0768	5.8333	7.2299	8.1425	8.5136	8.3128	7.5525	6.2954	4.6247	2.7128	1.0855	2.1347
C24	2.4452	3.7527	4.9130	5.1078	4.2410	2.8161	1.4229	4.2649	6.1843	6.4914	5.0965	2.4326	2.4929	3.7422	5.6874	6.4817	7.3580	7.4844	7.0570	6.4817	4.8651	3.7422	1.3696		2.7128	4.6247	6.2954	7.5525	8.3128	8.5136	8.1425	7.2299	5.8333	4.0768	2.1347	1.0855
H25	3.4216	3.9016	5.3264	6.1648	5.8728	4.6197	2.1625	3.4186	6.1575	7.5585	7.0796	4.8881	1.0855	2.1347	4.6247	5.8333	7.5525	8.1425	8.5136	8.3128	7.2299	6.2954	4.0768	2.7128		2.4667	4.7777	6.7519	8.2751	9.2280	9.5553	9.2314	8.2751	6.7613	4.7777	2.4795
H26	3.9016	3.4216	4.6197	5.8728	6.1648	5.3264	3.4186	2.1625	4.8881	7.0796	7.5585	6.1575	2.1347	1.0855	2.7128	4.0768	6.2954	7.2299	8.3128	8.5136	8.1425	7.5525	5.8333	4.6247	2.4667		2.4795	4.7777	6.7613	8.2751	9.2314	9.5553	9.2280	8.2751	6.7519	4.7777
H27	4.6197	3.4216	3.9016	5.3264	6.1648	5.8728	4.8881	2.1625	3.4186	6.1575	7.5585	7.0796	4.0768	2.7128	1.0855	2.1347	4.6247	5.8333	7.5525	8.1425	8.5136	8.3128	7.2299	6.2954	4.7777	2.4795		2.4667	4.7777	6.7519	8.2751	9.2280	9.5553	9.2314	8.2751	6.7613
H28	5.3264	3.9016	3.4216	4.6197	5.8728	6.1648	6.1575	3.4186	2.1625	4.8881	7.0796	7.5585	5.8333	4.6247	2.1347	1.0855	2.7128	4.0768	6.2954	7.2299	8.3128	8.5136	8.1425	7.5525	6.7519	4.7777	2.4667		2.4795	4.7777	6.7613	8.2751	9.2314	9.5553	9.2280	8.2751
H29	5.8728	4.6197	3.4216	3.9016	5.3264	6.1648	7.0796	4.8881	2.1625	3.4186	6.1575	7.5585	7.2299	6.2954	4.0768	2.7128	1.0855	2.1347	4.6247	5.8333	7.5525	8.1425	8.5136	8.3128	8.2751	6.7613	4.7777	2.4795		2.4667	4.7777	6.7519	8.2751	9.2280	9.5553	9.2314
H30	6.1648	5.3264	3.9016	3.4216	4.6197	5.8728	7.5585	6.1575	3.4186	2.1625	4.8881	7.0796	8.1425	7.5525	5.8333	4.6247	2.1347	1.0855	2.7128	4.0768	6.2954	7.2299	8.3128	8.5136	9.2280	8.2751	6.7519	4.7777	2.4667		2.4795	4.7777	6.7613	8.2751	9.2314	9.5553
H31	6.1648	5.8728	4.6197	3.4216	3.9016	5.3264	7.5585	7.0796	4.8881	2.1625	3.4186	6.1575	8.5136	8.3128	7.2299	6.2954	4.0768	2.7128	1.0855	2.1347	4.6247	5.8333	7.5525	8.1425	9.5553	9.2314	8.2751	6.7613	4.7777	2.4795		2.4667	4.7777	6.7519	8.2751	9.2280
H32	5.8728	6.1648	5.3264	3.9016	3.4216	4.6197	7.0796	7.5585	6.1575	3.4186	2.1625	4.8881	8.3128	8.5136	8.1425	7.5525	5.8333	4.6247	2.1347	1.0855	2.7128	4.0768	6.2954	7.2299	9.2314	9.5553	9.2280	8.2751	6.7519	4.7777	2.4667		2.4795	4.7777	6.7613	8.2751
H33	5.3264	6.1648	5.8728	4.6197	3.4216	3.9016	6.1575	7.5585	7.0796	4.8881	2.1625	3.4186	7.5525	8.1425	8.5136	8.3128	7.2299	6.2954	4.0768	2.7128	1.0855	2.1347	4.6247	5.8333	8.2751	9.2280	9.5553	9.2314	8.2751	6.7613	4.7777	2.4795		2.4667	4.7777	6.7519
H34	4.6197	5.8728	6.1648	5.3264	3.9016	3.4216	4.8881	7.0796	7.5585	6.1575	3.4186	2.1625	6.2954	7.2299	8.3128	8.5136	8.1425	7.5525	5.8333	4.6247	2.1347	1.0855	2.7128	4.0768	6.7613	8.2751	9.2314	9.5553	9.2280	8.2751	6.7519	4.7777	2.4667		2.4795	4.7777
H35	3.9016	5.3264	6.1648	5.8728	4.6197	3.4216	3.4186	6.1575	7.5585	7.0796	4.8881	2.1625	4.6247	5.8333	7.5525	8.1425	8.5136	8.3128	7.2299	6.2954	4.0768	2.7128	1.0855	2.1347	4.7777	6.7519	8.2751	9.2280	9.5553	9.2314	8.2751	6.7613	4.7777	2.4795		2.4667
H36	3.4216	4.6197	5.8728	6.1648	5.3264	3.9016	2.1625	4.8881	7.0796	7.5585	6.1575	3.4186	2.7128	4.0768	6.2954	7.2299	8.3128	8.5136	8.1425	7.5525	5.8333	4.6247	2.1347	1.0855	2.4795	4.7777	6.7613	8.2751	9.2314	9.5553	9.2280	8.2751	6.7519	4.7777	2.4667

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	118.840	C1	C7	C24	118.840
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.840	C2	C8	C15	118.840
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.840
C3	C9	C17	118.840	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.840	C4	C10	C19	118.840
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.840	C5	C11	C21	118.840
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.840	C6	C12	C23	118.840
C7	C13	C14	121.160	C7	C13	H25	118.489
C7	C24	C23	121.160	C7	C24	H36	118.489
C8	C14	C13	121.160	C8	C14	H26	118.489
C8	C15	C16	121.160	C8	C15	H27	118.489
C9	C16	C15	121.160	C9	C16	H28	118.489
C9	C17	C18	121.160	C9	C17	H29	118.489
C10	C18	C17	121.160	C10	C18	H30	118.489
C10	C19	C20	121.160	C10	C19	H31	118.489
C11	C20	C19	121.160	C11	C20	H32	118.489
C11	C21	C22	121.160	C11	C21	H33	118.489
C12	C22	C21	121.160	C12	C22	H34	118.489
C12	C23	C24	121.160	C12	C23	H35	118.489
C13	C7	C24	122.320	C13	C14	H26	120.351
C14	C8	C15	122.320	C14	C13	H25	120.351
C15	C16	H28	120.351	C16	C9	C17	122.320
C16	C15	H27	120.351	C17	C18	H30	120.351
C18	C10	C19	122.320	C18	C17	H29	120.351
C19	C20	H32	120.351	C20	C11	C21	122.320
C20	C19	H31	120.351	C21	C22	H34	120.351
C22	C12	C23	122.320	C22	C21	H33	120.351
C23	C24	H36	120.351	C24	C23	H35	120.351

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.012
2	C	-0.012
3	C	-0.012
4	C	-0.012
5	C	-0.012
6	C	-0.012
7	C	-0.031
8	C	-0.031
9	C	-0.031
10	C	-0.031
11	C	-0.031
12	C	-0.031
13	C	-0.201
14	C	-0.201
15	C	-0.201
16	C	-0.201
17	C	-0.201
18	C	-0.201
19	C	-0.201
20	C	-0.201
21	C	-0.201
22	C	-0.201
23	C	-0.201
24	C	-0.201
25	H	0.223
26	H	0.223
27	H	0.223
28	H	0.223
29	H	0.223
30	H	0.223
31	H	0.223
32	H	0.223
33	H	0.223
34	H	0.223
35	H	0.223
36	H	0.223

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-111.704	0.000	0.000
y	0.000	-111.704	0.000
z	0.000	0.000	-149.108

Traceless
	x	y	z
x	18.702	0.000	0.000
y	0.000	18.702	0.000
z	0.000	0.000	-37.404

Polar
3z²-r²	-74.808
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	51.183	0.000	0.000
y	0.000	51.183	0.000
z	0.000	0.000	7.637

<r²> (average value of r²) Å²

<r²>	1723.642
(<r²>)^1/2	41.517

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: PBE1PBE/3-21G

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: PBE1PBE/3-21G

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)