CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-921.516063
Energy at 298.15K	-921.528063
HF Energy	-921.516063
Nuclear repulsion energy	1839.242029

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3229	3065	0.00
2	A_1g	1682	1597	0.00
3	A_1g	1425	1353	0.00
4	A_1g	1264	1200	0.00
5	A_1g	1062	1008	0.00
6	A_1g	494	469	0.00
7	A_1u	962	914	0.00
8	A_1u	531	504	0.00
9	A_2g	3209	3046	0.00
10	A_2g	1609	1528	0.00
11	A_2g	1264	1200	0.00
12	A_2g	929	882	0.00
13	A_2g	624	592	0.00
14	A_2u	884	839	157.39
15	A_2u	563	534	25.22
16	A_2u	129	123	4.96
17	B_1g	784	744	0.00
18	B_1g	167	158	0.00
19	B_1u	3210	3047	0.00
20	B_1u	1624	1542	0.00
21	B_1u	1461	1387	0.00
22	B_1u	1181	1121	0.00
23	B_1u	682	648	0.00
24	B_1u	560	531	0.00
25	B_2g	988	938	0.00
26	B_2g	768	729	0.00
27	B_2g	628	596	0.00
28	B_2g	228	216	0.00
29	B_2u	3227	3063	0.00
30	B_2u	1566	1486	0.00
31	B_2u	1411	1340	0.00
32	B_2u	1242	1179	0.00
33	B_2u	1176	1116	0.00
34	B_2u	474	450	0.00
35	E_1g	970	921	0.00
35	E_1g	970	921	0.00
36	E_1g	863	819	0.00
36	E_1g	863	819	0.00
37	E_1g	671	637	0.00
37	E_1g	671	637	0.00
38	E_1g	456	433	0.00
38	E_1g	456	433	0.00
39	E_1g	302	287	0.00
39	E_1g	302	287	0.00
40	E_1u	3228	3064	101.55
40	E_1u	3228	3064	101.55
41	E_1u	3209	3047	8.21
41	E_1u	3209	3047	8.21
42	E_1u	1698	1612	11.96
42	E_1u	1698	1612	11.94
43	E_1u	1567	1488	1.99
43	E_1u	1567	1488	2.00
44	E_1u	1473	1398	0.82
44	E_1u	1473	1398	0.82
45	E_1u	1352	1284	25.03
45	E_1u	1352	1284	25.04
46	E_1u	1255	1191	0.83
46	E_1u	1255	1191	0.83
47	E_1u	1170	1110	9.45
47	E_1u	1170	1110	9.45
48	E_1u	833	791	0.04
48	E_1u	833	791	0.04
49	E_1u	778	738	6.64
49	E_1u	778	738	6.64
50	E_1u	381	362	2.82
50	E_1u	381	362	2.82
51	E_2g	3227	3064	0.00
51	E_2g	3227	3064	0.00
52	E_2g	3210	3047	0.00
52	E_2g	3210	3047	0.00
53	E_2g	1699	1613	0.00
53	E_2g	1699	1613	0.00
54	E_2g	1514	1437	0.00
54	E_2g	1514	1437	0.00
55	E_2g	1500	1424	0.00
55	E_2g	1500	1424	0.00
56	E_2g	1454	1380	0.00
56	E_2g	1454	1380	0.00
57	E_2g	1274	1209	0.00
57	E_2g	1274	1209	0.00
58	E_2g	1194	1133	0.00
58	E_2g	1194	1133	0.00
59	E_2g	1018	966	0.00
59	E_2g	1018	966	0.00
60	E_2g	689	654	0.00
60	E_2g	689	654	0.00
61	E_2g	488	463	0.00
61	E_2g	488	463	0.00
62	E_2g	367	348	0.00
62	E_2g	367	348	0.00
63	E_2u	981	932	0.00
63	E_2u	981	932	0.00
64	E_2u	821	779	0.00
64	E_2u	821	779	0.00
65	E_2u	769	730	0.00
65	E_2u	769	730	0.00
66	E_2u	555	526	0.00
66	E_2u	555	526	0.00
67	E_2u	304	288	0.00
67	E_2u	304	288	0.00
68	E_2u	89	85	0.00
68	E_2u	89	85	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61974.5 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 58832.4 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 B1B95/6-31G*

A	B	C
0.01123	0.01123	0.00562

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

Geometric Data calculated at B1B95/6-31G*

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.421
C2	1.230	0.710
C3	1.230	-0.710
C4	0.000	-1.421
C5	-1.230	-0.710
C6	-1.230	0.710
C7	0.000	2.833
C8	2.453	1.417
C9	2.453	-1.417
C10	0.000	-2.833
C11	-2.453	-1.417
C12	-2.453	1.417
C13	1.242	3.517
C14	2.425	2.834
C15	3.667	0.683
C16	3.667	-0.683
C17	2.425	-2.834
C18	1.242	-3.517
C19	-1.242	-3.517
C20	-2.425	-2.834
C21	-3.667	-0.683
C22	-3.667	0.683
C23	-2.425	2.834
C24	-1.242	3.517
H25	1.237	4.602
H26	3.367	3.373
H27	4.604	1.229
H28	4.604	-1.229
H29	3.367	-3.373
H30	1.237	-4.602
H31	-1.237	-4.602
H32	-3.367	-3.373
H33	-4.604	-1.229
H34	-4.604	1.229
H35	-3.367	3.373
H36	-1.237	4.602

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		1.4206	2.4605	2.8412	2.4605	1.4206	1.4124	2.4535	3.7508	4.2536	3.7508	2.4535	2.4365	2.8066	3.7401	4.2271	4.8970	5.0912	5.0912	4.8970	4.2271	3.7401	2.8066	2.4365	3.4136	3.8918	4.6081	5.3123	5.8575	6.1484	6.1484	5.8575	5.3123	4.6081	3.8918	3.4136
C2	1.4206		1.4206	2.4605	2.8412	2.4605	2.4535	1.4124	2.4535	3.7508	4.2536	3.7508	2.8066	2.4365	2.4365	2.8066	3.7401	4.2271	4.8970	5.0912	5.0912	4.8970	4.2271	3.7401	3.8918	3.4136	3.4136	3.8918	4.6081	5.3123	5.8575	6.1484	6.1484	5.8575	5.3123	4.6081
C3	2.4605	1.4206		1.4206	2.4605	2.8412	3.7508	2.4535	1.4124	2.4535	3.7508	4.2536	4.2271	3.7401	2.8066	2.4365	2.4365	2.8066	3.7401	4.2271	4.8970	5.0912	5.0912	4.8970	5.3123	4.6081	3.8918	3.4136	3.4136	3.8918	4.6081	5.3123	5.8575	6.1484	6.1484	5.8575
C4	2.8412	2.4605	1.4206		1.4206	2.4605	4.2536	3.7508	2.4535	1.4124	2.4535	3.7508	5.0912	4.8970	4.2271	3.7401	2.8066	2.4365	2.4365	2.8066	3.7401	4.2271	4.8970	5.0912	6.1484	5.8575	5.3123	4.6081	3.8918	3.4136	3.4136	3.8918	4.6081	5.3123	5.8575	6.1484
C5	2.4605	2.8412	2.4605	1.4206		1.4206	3.7508	4.2536	3.7508	2.4535	1.4124	2.4535	4.8970	5.0912	5.0912	4.8970	4.2271	3.7401	2.8066	2.4365	2.4365	2.8066	3.7401	4.2271	5.8575	6.1484	6.1484	5.8575	5.3123	4.6081	3.8918	3.4136	3.4136	3.8918	4.6081	5.3123
C6	1.4206	2.4605	2.8412	2.4605	1.4206		2.4535	3.7508	4.2536	3.7508	2.4535	1.4124	3.7401	4.2271	4.8970	5.0912	5.0912	4.8970	4.2271	3.7401	2.8066	2.4365	2.4365	2.8066	4.6081	5.3123	5.8575	6.1484	6.1484	5.8575	5.3123	4.6081	3.8918	3.4136	3.4136	3.8918
C7	1.4124	2.4535	3.7508	4.2536	3.7508	2.4535		2.8330	4.9069	5.6660	4.9069	2.8330	1.4178	2.4247	4.2506	5.0799	6.1639	6.4702	6.4702	6.1639	5.0799	4.2506	2.4247	1.4178	2.1588	3.4098	4.8754	6.1402	7.0601	7.5373	7.5373	7.0601	6.1402	4.8754	3.4098	2.1588
C8	2.4535	1.4124	2.4535	3.7508	4.2536	3.7508	2.8330		2.8330	4.9069	5.6660	4.9069	2.4247	1.4178	1.4178	2.4247	4.2506	5.0799	6.1639	6.4702	6.4702	6.1639	5.0799	4.2506	3.4098	2.1588	2.1588	3.4098	4.8754	6.1402	7.0601	7.5373	7.5373	7.0601	6.1402	4.8754
C9	3.7508	2.4535	1.4124	2.4535	3.7508	4.2536	4.9069	2.8330		2.8330	4.9069	5.6660	5.0799	4.2506	2.4247	1.4178	1.4178	2.4247	4.2506	5.0799	6.1639	6.4702	6.4702	6.1639	6.1402	4.8754	3.4098	2.1588	2.1588	3.4098	4.8754	6.1402	7.0601	7.5373	7.5373	7.0601
C10	4.2536	3.7508	2.4535	1.4124	2.4535	3.7508	5.6660	4.9069	2.8330		2.8330	4.9069	6.4702	6.1639	5.0799	4.2506	2.4247	1.4178	1.4178	2.4247	4.2506	5.0799	6.1639	6.4702	7.5373	7.0601	6.1402	4.8754	3.4098	2.1588	2.1588	3.4098	4.8754	6.1402	7.0601	7.5373
C11	3.7508	4.2536	3.7508	2.4535	1.4124	2.4535	4.9069	5.6660	4.9069	2.8330		2.8330	6.1639	6.4702	6.4702	6.1639	5.0799	4.2506	2.4247	1.4178	1.4178	2.4247	4.2506	5.0799	7.0601	7.5373	7.5373	7.0601	6.1402	4.8754	3.4098	2.1588	2.1588	3.4098	4.8754	6.1402
C12	2.4535	3.7508	4.2536	3.7508	2.4535	1.4124	2.8330	4.9069	5.6660	4.9069	2.8330		4.2506	5.0799	6.1639	6.4702	6.4702	6.1639	5.0799	4.2506	2.4247	1.4178	1.4178	2.4247	4.8754	6.1402	7.0601	7.5373	7.5373	7.0601	6.1402	4.8754	3.4098	2.1588	2.1588	3.4098
C13	2.4365	2.8066	4.2271	5.0912	4.8970	3.7401	1.4178	2.4247	5.0799	6.4702	6.1639	4.2506		1.3657	3.7297	4.8494	6.4600	7.0337	7.4594	7.3333	6.4600	5.6680	3.7297	2.4839	1.0852	2.1298	4.0665	5.8165	7.2097	8.1189	8.4890	8.2888	7.5302	6.2776	4.6110	2.7064
C14	2.8066	2.4365	3.7401	4.8970	5.0912	4.2271	2.4247	1.4178	4.2506	6.1639	6.4702	5.0799	1.3657		2.4839	3.7297	5.6680	6.4600	7.3333	7.4594	7.0337	6.4600	4.8494	3.7297	2.1298	1.0852	2.7064	4.6110	6.2776	7.5302	8.2888	8.4890	8.1189	7.2097	5.8165	4.0665
C15	3.7401	2.4365	2.8066	4.2271	5.0912	4.8970	4.2506	1.4178	2.4247	5.0799	6.4702	6.1639	3.7297	2.4839		1.3657	3.7297	4.8494	6.4600	7.0337	7.4594	7.3333	6.4600	5.6680	4.6110	2.7064	1.0852	2.1298	4.0665	5.8165	7.2097	8.1189	8.4890	8.2888	7.5302	6.2776
C16	4.2271	2.8066	2.4365	3.7401	4.8970	5.0912	5.0799	2.4247	1.4178	4.2506	6.1639	6.4702	4.8494	3.7297	1.3657		2.4839	3.7297	5.6680	6.4600	7.3333	7.4594	7.0337	6.4600	5.8165	4.0665	2.1298	1.0852	2.7064	4.6110	6.2776	7.5302	8.2888	8.4890	8.1189	7.2097
C17	4.8970	3.7401	2.4365	2.8066	4.2271	5.0912	6.1639	4.2506	1.4178	2.4247	5.0799	6.4702	6.4600	5.6680	3.7297	2.4839		1.3657	3.7297	4.8494	6.4600	7.0337	7.4594	7.3333	7.5302	6.2776	4.6110	2.7064	1.0852	2.1298	4.0665	5.8165	7.2097	8.1189	8.4890	8.2888
C18	5.0912	4.2271	2.8066	2.4365	3.7401	4.8970	6.4702	5.0799	2.4247	1.4178	4.2506	6.1639	7.0337	6.4600	4.8494	3.7297	1.3657		2.4839	3.7297	5.6680	6.4600	7.3333	7.4594	8.1189	7.2097	5.8165	4.0665	2.1298	1.0852	2.7064	4.6110	6.2776	7.5302	8.2888	8.4890
C19	5.0912	4.8970	3.7401	2.4365	2.8066	4.2271	6.4702	6.1639	4.2506	1.4178	2.4247	5.0799	7.4594	7.3333	6.4600	5.6680	3.7297	2.4839		1.3657	3.7297	4.8494	6.4600	7.0337	8.4890	8.2888	7.5302	6.2776	4.6110	2.7064	1.0852	2.1298	4.0665	5.8165	7.2097	8.1189
C20	4.8970	5.0912	4.2271	2.8066	2.4365	3.7401	6.1639	6.4702	5.0799	2.4247	1.4178	4.2506	7.3333	7.4594	7.0337	6.4600	4.8494	3.7297	1.3657		2.4839	3.7297	5.6680	6.4600	8.2888	8.4890	8.1189	7.2097	5.8165	4.0665	2.1298	1.0852	2.7064	4.6110	6.2776	7.5302
C21	4.2271	5.0912	4.8970	3.7401	2.4365	2.8066	5.0799	6.4702	6.1639	4.2506	1.4178	2.4247	6.4600	7.0337	7.4594	7.3333	6.4600	5.6680	3.7297	2.4839		1.3657	3.7297	4.8494	7.2097	8.1189	8.4890	8.2888	7.5302	6.2776	4.6110	2.7064	1.0852	2.1298	4.0665	5.8165
C22	3.7401	4.8970	5.0912	4.2271	2.8066	2.4365	4.2506	6.1639	6.4702	5.0799	2.4247	1.4178	5.6680	6.4600	7.3333	7.4594	7.0337	6.4600	4.8494	3.7297	1.3657		2.4839	3.7297	6.2776	7.5302	8.2888	8.4890	8.1189	7.2097	5.8165	4.0665	2.1298	1.0852	2.7064	4.6110
C23	2.8066	4.2271	5.0912	4.8970	3.7401	2.4365	2.4247	5.0799	6.4702	6.1639	4.2506	1.4178	3.7297	4.8494	6.4600	7.0337	7.4594	7.3333	6.4600	5.6680	3.7297	2.4839		1.3657	4.0665	5.8165	7.2097	8.1189	8.4890	8.2888	7.5302	6.2776	4.6110	2.7064	1.0852	2.1298
C24	2.4365	3.7401	4.8970	5.0912	4.2271	2.8066	1.4178	4.2506	6.1639	6.4702	5.0799	2.4247	2.4839	3.7297	5.6680	6.4600	7.3333	7.4594	7.0337	6.4600	4.8494	3.7297	1.3657		2.7064	4.6110	6.2776	7.5302	8.2888	8.4890	8.1189	7.2097	5.8165	4.0665	2.1298	1.0852
H25	3.4136	3.8918	5.3123	6.1484	5.8575	4.6081	2.1588	3.4098	6.1402	7.5373	7.0601	4.8754	1.0852	2.1298	4.6110	5.8165	7.5302	8.1189	8.4890	8.2888	7.2097	6.2776	4.0665	2.7064		2.4590	4.7655	6.7337	8.2541	9.2041	9.5310	9.2083	8.2541	6.7451	4.7655	2.4746
H26	3.8918	3.4136	4.6081	5.8575	6.1484	5.3123	3.4098	2.1588	4.8754	7.0601	7.5373	6.1402	2.1298	1.0852	2.7064	4.0665	6.2776	7.2097	8.2888	8.4890	8.1189	7.5302	5.8165	4.6110	2.4590		2.4746	4.7655	6.7451	8.2541	9.2083	9.5310	9.2041	8.2541	6.7337	4.7655
H27	4.6081	3.4136	3.8918	5.3123	6.1484	5.8575	4.8754	2.1588	3.4098	6.1402	7.5373	7.0601	4.0665	2.7064	1.0852	2.1298	4.6110	5.8165	7.5302	8.1189	8.4890	8.2888	7.2097	6.2776	4.7655	2.4746		2.4590	4.7655	6.7337	8.2541	9.2041	9.5310	9.2083	8.2541	6.7451
H28	5.3123	3.8918	3.4136	4.6081	5.8575	6.1484	6.1402	3.4098	2.1588	4.8754	7.0601	7.5373	5.8165	4.6110	2.1298	1.0852	2.7064	4.0665	6.2776	7.2097	8.2888	8.4890	8.1189	7.5302	6.7337	4.7655	2.4590		2.4746	4.7655	6.7451	8.2541	9.2083	9.5310	9.2041	8.2541
H29	5.8575	4.6081	3.4136	3.8918	5.3123	6.1484	7.0601	4.8754	2.1588	3.4098	6.1402	7.5373	7.2097	6.2776	4.0665	2.7064	1.0852	2.1298	4.6110	5.8165	7.5302	8.1189	8.4890	8.2888	8.2541	6.7451	4.7655	2.4746		2.4590	4.7655	6.7337	8.2541	9.2041	9.5310	9.2083
H30	6.1484	5.3123	3.8918	3.4136	4.6081	5.8575	7.5373	6.1402	3.4098	2.1588	4.8754	7.0601	8.1189	7.5302	5.8165	4.6110	2.1298	1.0852	2.7064	4.0665	6.2776	7.2097	8.2888	8.4890	9.2041	8.2541	6.7337	4.7655	2.4590		2.4746	4.7655	6.7451	8.2541	9.2083	9.5310
H31	6.1484	5.8575	4.6081	3.4136	3.8918	5.3123	7.5373	7.0601	4.8754	2.1588	3.4098	6.1402	8.4890	8.2888	7.2097	6.2776	4.0665	2.7064	1.0852	2.1298	4.6110	5.8165	7.5302	8.1189	9.5310	9.2083	8.2541	6.7451	4.7655	2.4746		2.4590	4.7655	6.7337	8.2541	9.2041
H32	5.8575	6.1484	5.3123	3.8918	3.4136	4.6081	7.0601	7.5373	6.1402	3.4098	2.1588	4.8754	8.2888	8.4890	8.1189	7.5302	5.8165	4.6110	2.1298	1.0852	2.7064	4.0665	6.2776	7.2097	9.2083	9.5310	9.2041	8.2541	6.7337	4.7655	2.4590		2.4746	4.7655	6.7451	8.2541
H33	5.3123	6.1484	5.8575	4.6081	3.4136	3.8918	6.1402	7.5373	7.0601	4.8754	2.1588	3.4098	7.5302	8.1189	8.4890	8.2888	7.2097	6.2776	4.0665	2.7064	1.0852	2.1298	4.6110	5.8165	8.2541	9.2041	9.5310	9.2083	8.2541	6.7451	4.7655	2.4746		2.4590	4.7655	6.7337
H34	4.6081	5.8575	6.1484	5.3123	3.8918	3.4136	4.8754	7.0601	7.5373	6.1402	3.4098	2.1588	6.2776	7.2097	8.2888	8.4890	8.1189	7.5302	5.8165	4.6110	2.1298	1.0852	2.7064	4.0665	6.7451	8.2541	9.2083	9.5310	9.2041	8.2541	6.7337	4.7655	2.4590		2.4746	4.7655
H35	3.8918	5.3123	6.1484	5.8575	4.6081	3.4136	3.4098	6.1402	7.5373	7.0601	4.8754	2.1588	4.6110	5.8165	7.5302	8.1189	8.4890	8.2888	7.2097	6.2776	4.0665	2.7064	1.0852	2.1298	4.7655	6.7337	8.2541	9.2041	9.5310	9.2083	8.2541	6.7451	4.7655	2.4746		2.4590
H36	3.4136	4.6081	5.8575	6.1484	5.3123	3.8918	2.1588	4.8754	7.0601	7.5373	6.1402	3.4098	2.7064	4.0665	6.2776	7.2097	8.2888	8.4890	8.1189	7.5302	5.8165	4.6110	2.1298	1.0852	2.4746	4.7655	6.7451	8.2541	9.2083	9.5310	9.2041	8.2541	6.7337	4.7655	2.4590

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	118.838	C1	C7	C24	118.838
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.838	C2	C8	C15	118.838
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.838
C3	C9	C17	118.838	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.838	C4	C10	C19	118.838
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.838	C5	C11	C21	118.838
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.838	C6	C12	C23	118.838
C7	C13	C14	121.162	C7	C13	H25	118.593
C7	C24	C23	121.162	C7	C24	H36	118.593
C8	C14	C13	121.162	C8	C14	H26	118.593
C8	C15	C16	121.162	C8	C15	H27	118.593
C9	C16	C15	121.162	C9	C16	H28	118.593
C9	C17	C18	121.162	C9	C17	H29	118.593
C10	C18	C17	121.162	C10	C18	H30	118.593
C10	C19	C20	121.162	C10	C19	H31	118.593
C11	C20	C19	121.162	C11	C20	H32	118.593
C11	C21	C22	121.162	C11	C21	H33	118.593
C12	C22	C21	121.162	C12	C22	H34	118.593
C12	C23	C24	121.162	C12	C23	H35	118.593
C13	C7	C24	122.324	C13	C14	H26	120.245
C14	C8	C15	122.324	C14	C13	H25	120.245
C15	C16	H28	120.245	C16	C9	C17	122.324
C16	C15	H27	120.245	C17	C18	H30	120.245
C18	C10	C19	122.324	C18	C17	H29	120.245
C19	C20	H32	120.245	C20	C11	C21	122.324
C20	C19	H31	120.245	C21	C22	H34	120.245
C22	C12	C23	122.324	C22	C21	H33	120.245
C23	C24	H36	120.245	C24	C23	H35	120.245

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.001
2	C	0.001
3	C	0.001
4	C	0.001
5	C	0.001
6	C	0.001
7	C	0.103
8	C	0.103
9	C	0.103
10	C	0.103
11	C	0.103
12	C	0.103
13	C	-0.211
14	C	-0.211
15	C	-0.211
16	C	-0.211
17	C	-0.211
18	C	-0.211
19	C	-0.211
20	C	-0.211
21	C	-0.211
22	C	-0.211
23	C	-0.211
24	C	-0.211
25	H	0.159
26	H	0.159
27	H	0.159
28	H	0.159
29	H	0.159
30	H	0.159
31	H	0.159
32	H	0.159
33	H	0.159
34	H	0.159
35	H	0.159
36	H	0.159

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-114.137	0.000	0.000
y	0.000	-114.137	0.000
z	0.000	0.000	-141.602

Traceless
	x	y	z
x	13.732	0.000	0.000
y	0.000	13.732	0.000
z	0.000	0.000	-27.465

Polar
3z²-r²	-54.929
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	52.905	0.000	0.000
y	0.000	52.905	0.000
z	0.000	0.000	10.317

<r²> (average value of r²) Å²

<r²>	1712.669
(<r²>)^1/2	41.384

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)