All results from a given calculation for C₂₄H₁₂ (Coronene)

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-916.806774
Energy at 298.15K	-916.819141
HF Energy	-916.806774
Nuclear repulsion energy	1829.142389

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A1g	3206	3093	0.00
2	A1g	1637	1580	0.00
3	A1g	1366	1318	0.00
4	A1g	1267	1222	0.00
5	A1g	1052	1015	0.00
6	A1g	483	467	0.00
7	A1u	989	954	0.00
8	A1u	548	529	0.00
9	A2g	3183	3071	0.00
10	A2g	1567	1512	0.00
11	A2g	1293	1248	0.00
12	A2g	967	933	0.00
13	A2g	670	646	0.00
14	A2u	887	856	200.71
15	A2u	555	536	38.17
16	A2u	123	119	7.78
17	B1g	786	758	0.00
18	B1g	169	163	0.00
19	B1u	3186	3074	0.00
20	B1u	1567	1512	0.00
21	B1u	1480	1428	0.00
22	B1u	1209	1166	0.00
23	B1u	692	668	0.00
24	B1u	574	554	0.00
25	B2g	1014	978	0.00
26	B2g	825	796	0.00
27	B2g	651	629	0.00
28	B2g	230	222	0.00
29	B2u	3201	3089	0.00
30	B2u	1504	1451	0.00
31	B2u	1365	1317	0.00
32	B2u	1210	1167	0.00
33	B2u	1190	1149	0.00
34	B2u	496	478	0.00
35	E1g	996	961	0.00
35	E1g	996	961	0.00
36	E1g	867	837	0.00
36	E1g	867	837	0.00
37	E1g	678	654	0.00
37	E1g	678	654	0.00
38	E1g	462	446	0.00
38	E1g	462	446	0.00
39	E1g	294	284	0.00
39	E1g	294	284	0.00
40	E1u	3204	3092	77.27
40	E1u	3204	3092	77.28
41	E1u	3184	3072	3.13
41	E1u	3184	3072	3.13
42	E1u	1643	1585	16.37
42	E1u	1643	1585	16.37
43	E1u	1539	1485	1.74
43	E1u	1539	1485	1.74
44	E1u	1411	1361	0.28
44	E1u	1411	1361	0.28
45	E1u	1356	1309	25.30
45	E1u	1356	1309	25.30
46	E1u	1252	1208	1.17
46	E1u	1252	1208	1.17
47	E1u	1185	1144	6.17
47	E1u	1185	1144	6.17
48	E1u	828	799	0.15
48	E1u	828	799	0.15
49	E1u	805	777	6.15
49	E1u	805	777	6.15
50	E1u	392	379	3.24
50	E1u	392	379	3.24
51	E2g	3203	3090	0.00
51	E2g	3203	3090	0.00
52	E2g	3185	3074	0.00
52	E2g	3185	3074	0.00
53	E2g	1634	1577	0.00
53	E2g	1634	1577	0.00
54	E2g	1495	1442	0.00
54	E2g	1495	1442	0.00
55	E2g	1459	1408	0.00
55	E2g	1459	1408	0.00
56	E2g	1421	1371	0.00
56	E2g	1421	1371	0.00
57	E2g	1257	1213	0.00
57	E2g	1257	1213	0.00
58	E2g	1215	1173	0.00
58	E2g	1215	1173	0.00
59	E2g	1018	982	0.00
59	E2g	1018	982	0.00
60	E2g	705	680	0.00
60	E2g	705	680	0.00
61	E2g	510	492	0.00
61	E2g	510	492	0.00
62	E2g	379	366	0.00
62	E2g	379	366	0.00
63	E2u	1008	973	0.00
63	E2u	1008	973	0.00
64	E2u	831	801	0.00
64	E2u	831	801	0.00
65	E2u	777	750	0.00
65	E2u	777	750	0.00
66	E2u	548	529	0.00
66	E2u	548	529	0.00
67	E2u	305	294	0.00
67	E2u	305	294	0.00
68	E2u	91	88	0.00
68	E2u	91	88	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61706.5 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 59540.6 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 B3LYP/3-21G

A	B	C
0.01111	0.01111	0.00555

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

Geometric Data calculated at B3LYP/3-21G

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.429	0.000
C2	1.237	0.714	0.000
C3	1.237	-0.714	0.000
C4	0.000	-1.429	0.000
C5	-1.237	-0.714	0.000
C6	-1.237	0.714	0.000
C7	0.000	2.850	0.000
C8	2.468	1.425	0.000
C9	2.468	-1.425	0.000
C10	0.000	-2.850	0.000
C11	-2.468	-1.425	0.000
C12	-2.468	1.425	0.000
C13	1.250	3.537	0.000
C14	2.438	2.851	0.000
C15	3.688	0.686	0.000
C16	3.688	-0.686	0.000
C17	2.438	-2.851	0.000
C18	1.250	-3.537	0.000
C19	-1.250	-3.537	0.000
C20	-2.438	-2.851	0.000
C21	-3.688	-0.686	0.000
C22	-3.688	0.686	0.000
C23	-2.438	2.851	0.000
C24	-1.250	3.537	0.000
H25	1.244	4.621	0.000
H26	3.380	3.388	0.000
H27	4.625	1.233	0.000
H28	4.625	-1.233	0.000
H29	3.380	-3.388	0.000
H30	1.244	-4.621	0.000
H31	-1.244	-4.621	0.000
H32	-3.380	-3.388	0.000
H33	-4.625	-1.233	0.000
H34	-4.625	1.233	0.000
H35	-3.380	3.388	0.000
H36	-1.244	4.621	0.000

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		1.4285	2.4742	2.8570	2.4742	1.4285	1.4218	2.4684	3.7731	4.2788	3.7731	2.4684	2.4510	2.8226	3.7620	4.2511	4.9252	5.1203	5.1203	4.9252	4.2511	3.7620	2.8226	2.4510	3.4269	3.9073	4.6287	5.3358	5.8846	6.1767	6.1767	5.8846	5.3358	4.6287	3.9073	3.4269
C2	1.4285		1.4285	2.4742	2.8570	2.4742	2.4684	1.4218	2.4684	3.7731	4.2788	3.7731	2.8226	2.4510	2.4510	2.8226	3.7620	4.2511	4.9252	5.1203	5.1203	4.9252	4.2511	3.7620	3.9073	3.4269	3.4269	3.9073	4.6287	5.3358	5.8846	6.1767	6.1767	5.8846	5.3358	4.6287
C3	2.4742	1.4285		1.4285	2.4742	2.8570	3.7731	2.4684	1.4218	2.4684	3.7731	4.2788	4.2511	3.7620	2.8226	2.4510	2.4510	2.8226	3.7620	4.2511	4.9252	5.1203	5.1203	4.9252	5.3358	4.6287	3.9073	3.4269	3.4269	3.9073	4.6287	5.3358	5.8846	6.1767	6.1767	5.8846
C4	2.8570	2.4742	1.4285		1.4285	2.4742	4.2788	3.7731	2.4684	1.4218	2.4684	3.7731	5.1203	4.9252	4.2511	3.7620	2.8226	2.4510	2.4510	2.8226	3.7620	4.2511	4.9252	5.1203	6.1767	5.8846	5.3358	4.6287	3.9073	3.4269	3.4269	3.9073	4.6287	5.3358	5.8846	6.1767
C5	2.4742	2.8570	2.4742	1.4285		1.4285	3.7731	4.2788	3.7731	2.4684	1.4218	2.4684	4.9252	5.1203	5.1203	4.9252	4.2511	3.7620	2.8226	2.4510	2.4510	2.8226	3.7620	4.2511	5.8846	6.1767	6.1767	5.8846	5.3358	4.6287	3.9073	3.4269	3.4269	3.9073	4.6287	5.3358
C6	1.4285	2.4742	2.8570	2.4742	1.4285		2.4684	3.7731	4.2788	3.7731	2.4684	1.4218	3.7620	4.2511	4.9252	5.1203	5.1203	4.9252	4.2511	3.7620	2.8226	2.4510	2.4510	2.8226	4.6287	5.3358	5.8846	6.1767	6.1767	5.8846	5.3358	4.6287	3.9073	3.4269	3.4269	3.9073
C7	1.4218	2.4684	3.7731	4.2788	3.7731	2.4684		2.8503	4.9369	5.7006	4.9369	2.8503	1.4261	2.4380	4.2762	5.1094	6.2006	6.5083	6.5083	6.2006	5.1094	4.2762	2.4380	1.4261	2.1647	3.4227	4.8992	6.1693	7.0956	7.5747	7.5747	7.0956	6.1693	4.8992	3.4227	2.1647
C8	2.4684	1.4218	2.4684	3.7731	4.2788	3.7731	2.8503		2.8503	4.9369	5.7006	4.9369	2.4380	1.4261	1.4261	2.4380	4.2762	5.1094	6.2006	6.5083	6.5083	6.2006	5.1094	4.2762	3.4227	2.1647	2.1647	3.4227	4.8992	6.1693	7.0956	7.5747	7.5747	7.0956	6.1693	4.8992
C9	3.7731	2.4684	1.4218	2.4684	3.7731	4.2788	4.9369	2.8503		2.8503	4.9369	5.7006	5.1094	4.2762	2.4380	1.4261	1.4261	2.4380	4.2762	5.1094	6.2006	6.5083	6.5083	6.2006	6.1693	4.8992	3.4227	2.1647	2.1647	3.4227	4.8992	6.1693	7.0956	7.5747	7.5747	7.0956
C10	4.2788	3.7731	2.4684	1.4218	2.4684	3.7731	5.7006	4.9369	2.8503		2.8503	4.9369	6.5083	6.2006	5.1094	4.2762	2.4380	1.4261	1.4261	2.4380	4.2762	5.1094	6.2006	6.5083	7.5747	7.0956	6.1693	4.8992	3.4227	2.1647	2.1647	3.4227	4.8992	6.1693	7.0956	7.5747
C11	3.7731	4.2788	3.7731	2.4684	1.4218	2.4684	4.9369	5.7006	4.9369	2.8503		2.8503	6.2006	6.5083	6.5083	6.2006	5.1094	4.2762	2.4380	1.4261	1.4261	2.4380	4.2762	5.1094	7.0956	7.5747	7.5747	7.0956	6.1693	4.8992	3.4227	2.1647	2.1647	3.4227	4.8992	6.1693
C12	2.4684	3.7731	4.2788	3.7731	2.4684	1.4218	2.8503	4.9369	5.7006	4.9369	2.8503		4.2762	5.1094	6.2006	6.5083	6.5083	6.2006	5.1094	4.2762	2.4380	1.4261	1.4261	2.4380	4.8992	6.1693	7.0956	7.5747	7.5747	7.0956	6.1693	4.8992	3.4227	2.1647	2.1647	3.4227
C13	2.4510	2.8226	4.2511	5.1203	4.9252	3.7620	1.4261	2.4380	5.1094	6.5083	6.2006	4.2762		1.3719	3.7512	4.8761	6.4973	7.0737	7.5025	7.3760	6.4973	5.7018	3.7512	2.4999	1.0846	2.1353	4.0860	5.8429	7.2455	8.1584	8.5312	8.3305	7.5671	6.3101	4.6324	2.7200
C14	2.8226	2.4510	3.7620	4.9252	5.1203	4.2511	2.4380	1.4261	4.2762	6.2006	6.5083	5.1094	1.3719		2.4999	3.7512	5.7018	6.4973	7.3760	7.5025	7.0737	6.4973	4.8761	3.7512	2.1353	1.0846	2.7200	4.6324	6.3101	7.5671	8.3305	8.5312	8.1584	7.2456	5.8429	4.0860
C15	3.7620	2.4510	2.8226	4.2511	5.1203	4.9252	4.2762	1.4261	2.4380	5.1094	6.5083	6.2006	3.7512	2.4999		1.3719	3.7512	4.8761	6.4973	7.0737	7.5025	7.3760	6.4973	5.7018	4.6324	2.7200	1.0846	2.1353	4.0860	5.8429	7.2455	8.1584	8.5312	8.3305	7.5671	6.3101
C16	4.2511	2.8226	2.4510	3.7620	4.9252	5.1203	5.1094	2.4380	1.4261	4.2762	6.2006	6.5083	4.8761	3.7512	1.3719		2.4999	3.7512	5.7018	6.4973	7.3760	7.5025	7.0737	6.4973	5.8429	4.0860	2.1353	1.0846	2.7200	4.6324	6.3101	7.5671	8.3305	8.5312	8.1584	7.2455
C17	4.9252	3.7620	2.4510	2.8226	4.2511	5.1203	6.2006	4.2762	1.4261	2.4380	5.1094	6.5083	6.4973	5.7018	3.7512	2.4999		1.3719	3.7512	4.8761	6.4973	7.0737	7.5025	7.3760	7.5671	6.3101	4.6324	2.7200	1.0846	2.1353	4.0860	5.8429	7.2456	8.1584	8.5312	8.3305
C18	5.1203	4.2511	2.8226	2.4510	3.7620	4.9252	6.5083	5.1094	2.4380	1.4261	4.2762	6.2006	7.0737	6.4973	4.8761	3.7512	1.3719		2.4999	3.7512	5.7018	6.4973	7.3760	7.5025	8.1584	7.2455	5.8429	4.0860	2.1353	1.0846	2.7200	4.6324	6.3101	7.5671	8.3305	8.5312
C19	5.1203	4.9252	3.7620	2.4510	2.8226	4.2511	6.5083	6.2006	4.2762	1.4261	2.4380	5.1094	7.5025	7.3760	6.4973	5.7018	3.7512	2.4999		1.3719	3.7512	4.8761	6.4973	7.0737	8.5312	8.3305	7.5671	6.3101	4.6324	2.7200	1.0846	2.1353	4.0860	5.8429	7.2455	8.1584
C20	4.9252	5.1203	4.2511	2.8226	2.4510	3.7620	6.2006	6.5083	5.1094	2.4380	1.4261	4.2762	7.3760	7.5025	7.0737	6.4973	4.8761	3.7512	1.3719		2.4999	3.7512	5.7018	6.4973	8.3305	8.5312	8.1584	7.2456	5.8429	4.0860	2.1353	1.0846	2.7200	4.6324	6.3101	7.5671
C21	4.2511	5.1203	4.9252	3.7620	2.4510	2.8226	5.1094	6.5083	6.2006	4.2762	1.4261	2.4380	6.4973	7.0737	7.5025	7.3760	6.4973	5.7018	3.7512	2.4999		1.3719	3.7512	4.8761	7.2455	8.1584	8.5312	8.3305	7.5671	6.3101	4.6324	2.7200	1.0846	2.1353	4.0860	5.8429
C22	3.7620	4.9252	5.1203	4.2511	2.8226	2.4510	4.2762	6.2006	6.5083	5.1094	2.4380	1.4261	5.7018	6.4973	7.3760	7.5025	7.0737	6.4973	4.8761	3.7512	1.3719		2.4999	3.7512	6.3101	7.5671	8.3305	8.5312	8.1584	7.2455	5.8429	4.0860	2.1353	1.0846	2.7200	4.6324
C23	2.8226	4.2511	5.1203	4.9252	3.7620	2.4510	2.4380	5.1094	6.5083	6.2006	4.2762	1.4261	3.7512	4.8761	6.4973	7.0737	7.5025	7.3760	6.4973	5.7018	3.7512	2.4999		1.3719	4.0860	5.8429	7.2456	8.1584	8.5312	8.3305	7.5671	6.3101	4.6324	2.7200	1.0846	2.1353
C24	2.4510	3.7620	4.9252	5.1203	4.2511	2.8226	1.4261	4.2762	6.2006	6.5083	5.1094	2.4380	2.4999	3.7512	5.7018	6.4973	7.3760	7.5025	7.0737	6.4973	4.8761	3.7512	1.3719		2.7200	4.6324	6.3101	7.5671	8.3305	8.5312	8.1584	7.2455	5.8429	4.0860	2.1353	1.0846
H25	3.4269	3.9073	5.3358	6.1767	5.8846	4.6287	2.1647	3.4227	6.1693	7.5747	7.0956	4.8992	1.0846	2.1353	4.6324	5.8429	7.5671	8.1584	8.5312	8.3305	7.2455	6.3101	4.0860	2.7200		2.4660	4.7861	6.7602	8.2898	9.2430	9.5722	9.2491	8.2898	6.7770	4.7861	2.4889
H26	3.9073	3.4269	4.6287	5.8846	6.1767	5.3358	3.4227	2.1647	4.8992	7.0956	7.5747	6.1693	2.1353	1.0846	2.7200	4.0860	6.3101	7.2455	8.3305	8.5312	8.1584	7.5671	5.8429	4.6324	2.4660		2.4889	4.7861	6.7770	8.2898	9.2491	9.5722	9.2430	8.2898	6.7602	4.7861
H27	4.6287	3.4269	3.9073	5.3358	6.1767	5.8846	4.8992	2.1647	3.4227	6.1693	7.5747	7.0956	4.0860	2.7200	1.0846	2.1353	4.6324	5.8429	7.5671	8.1584	8.5312	8.3305	7.2456	6.3101	4.7861	2.4889		2.4660	4.7861	6.7602	8.2898	9.2430	9.5722	9.2491	8.2898	6.7770
H28	5.3358	3.9073	3.4269	4.6287	5.8846	6.1767	6.1693	3.4227	2.1647	4.8992	7.0956	7.5747	5.8429	4.6324	2.1353	1.0846	2.7200	4.0860	6.3101	7.2456	8.3305	8.5312	8.1584	7.5671	6.7602	4.7861	2.4660		2.4889	4.7861	6.7770	8.2898	9.2491	9.5722	9.2430	8.2898
H29	5.8846	4.6287	3.4269	3.9073	5.3358	6.1767	7.0956	4.8992	2.1647	3.4227	6.1693	7.5747	7.2455	6.3101	4.0860	2.7200	1.0846	2.1353	4.6324	5.8429	7.5671	8.1584	8.5312	8.3305	8.2898	6.7770	4.7861	2.4889		2.4660	4.7861	6.7602	8.2898	9.2430	9.5722	9.2491
H30	6.1767	5.3358	3.9073	3.4269	4.6287	5.8846	7.5747	6.1693	3.4227	2.1647	4.8992	7.0956	8.1584	7.5671	5.8429	4.6324	2.1353	1.0846	2.7200	4.0860	6.3101	7.2455	8.3305	8.5312	9.2430	8.2898	6.7602	4.7861	2.4660		2.4889	4.7861	6.7770	8.2898	9.2491	9.5722
H31	6.1767	5.8846	4.6287	3.4269	3.9073	5.3358	7.5747	7.0956	4.8992	2.1647	3.4227	6.1693	8.5312	8.3305	7.2455	6.3101	4.0860	2.7200	1.0846	2.1353	4.6324	5.8429	7.5671	8.1584	9.5722	9.2491	8.2898	6.7770	4.7861	2.4889		2.4660	4.7861	6.7602	8.2898	9.2430
H32	5.8846	6.1767	5.3358	3.9073	3.4269	4.6287	7.0956	7.5747	6.1693	3.4227	2.1647	4.8992	8.3305	8.5312	8.1584	7.5671	5.8429	4.6324	2.1353	1.0846	2.7200	4.0860	6.3101	7.2455	9.2491	9.5722	9.2430	8.2898	6.7602	4.7861	2.4660		2.4889	4.7861	6.7770	8.2898
H33	5.3358	6.1767	5.8846	4.6287	3.4269	3.9073	6.1693	7.5747	7.0956	4.8992	2.1647	3.4227	7.5671	8.1584	8.5312	8.3305	7.2456	6.3101	4.0860	2.7200	1.0846	2.1353	4.6324	5.8429	8.2898	9.2430	9.5722	9.2491	8.2898	6.7770	4.7861	2.4889		2.4660	4.7861	6.7602
H34	4.6287	5.8846	6.1767	5.3358	3.9073	3.4269	4.8992	7.0956	7.5747	6.1693	3.4227	2.1647	6.3101	7.2456	8.3305	8.5312	8.1584	7.5671	5.8429	4.6324	2.1353	1.0846	2.7200	4.0860	6.7770	8.2898	9.2491	9.5722	9.2430	8.2898	6.7602	4.7861	2.4660		2.4889	4.7861
H35	3.9073	5.3358	6.1767	5.8846	4.6287	3.4269	3.4227	6.1693	7.5747	7.0956	4.8992	2.1647	4.6324	5.8429	7.5671	8.1584	8.5312	8.3305	7.2455	6.3101	4.0860	2.7200	1.0846	2.1353	4.7861	6.7602	8.2898	9.2430	9.5722	9.2491	8.2898	6.7770	4.7861	2.4889		2.4660
H36	3.4269	4.6287	5.8846	6.1767	5.3358	3.9073	2.1647	4.8992	7.0956	7.5747	6.1693	3.4227	2.7200	4.0860	6.3101	7.2455	8.3305	8.5312	8.1584	7.5671	5.8429	4.6324	2.1353	1.0846	2.4889	4.7861	6.7770	8.2898	9.2491	9.5722	9.2430	8.2898	6.7602	4.7861	2.4660

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	118.779		C1	C7	C24	118.779
C2	C1	C6	120.000		C2	C1	C7	120.000
C2	C3	C4	120.000		C2	C3	C9	120.000
C2	C8	C14	118.779		C2	C8	C15	118.779
C3	C2	C8	120.000		C3	C4	C5	120.000
C3	C4	C10	120.000		C3	C9	C16	118.779
C3	C9	C17	118.779		C4	C3	C9	120.000
C4	C5	C6	120.000		C4	C5	C11	120.000
C4	C10	C18	118.779		C4	C10	C19	118.779
C5	C4	C10	120.000		C5	C6	C12	120.000
C5	C11	C20	118.779		C5	C11	C21	118.779
C6	C1	C7	120.000		C6	C5	C11	120.000
C6	C12	C22	118.779		C6	C12	C23	118.779
C7	C13	C14	121.221		C7	C13	H25	118.489
C7	C24	C23	121.221		C7	C24	H36	118.489
C8	C14	C13	121.221		C8	C14	H26	118.489
C8	C15	C16	121.221		C8	C15	H27	118.489
C9	C16	C15	121.221		C9	C16	H28	118.489
C9	C17	C18	121.221		C9	C17	H29	118.489
C10	C18	C17	121.221		C10	C18	H30	118.489
C10	C19	C20	121.221		C10	C19	H31	118.489
C11	C20	C19	121.221		C11	C20	H32	118.489
C11	C21	C22	121.221		C11	C21	H33	118.489
C12	C22	C21	121.221		C12	C22	H34	118.489
C12	C23	C24	121.221		C12	C23	H35	118.489
C13	C7	C24	122.441		C13	C14	H26	120.290
C14	C8	C15	122.441		C14	C13	H25	120.290
C15	C16	H28	120.290		C16	C9	C17	122.441
C16	C15	H27	120.290		C17	C18	H30	120.290
C18	C10	C19	122.441		C18	C17	H29	120.290
C19	C20	H32	120.290		C20	C11	C21	122.441
C20	C19	H31	120.290		C21	C22	H34	120.290
C22	C12	C23	122.441		C22	C21	H33	120.290
C23	C24	H36	120.290		C24	C23	H35	120.290

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.007
2	C	-0.007
3	C	-0.007
4	C	-0.007
5	C	-0.007
6	C	-0.007
7	C	-0.005
8	C	-0.005
9	C	-0.005
10	C	-0.005
11	C	-0.005
12	C	-0.005
13	C	-0.180
14	C	-0.180
15	C	-0.180
16	C	-0.180
17	C	-0.180
18	C	-0.180
19	C	-0.180
20	C	-0.180
21	C	-0.180
22	C	-0.180
23	C	-0.180
24	C	-0.180
25	H	0.186
26	H	0.186
27	H	0.186
28	H	0.186
29	H	0.186
30	H	0.186
31	H	0.186
32	H	0.186
33	H	0.186
34	H	0.186
35	H	0.186
36	H	0.186

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -114.084 0.000 0.000 y 0.000 -114.084 0.000 z 0.000 0.000 -147.656

Traceless   x y z x 16.786 0.000 0.000 y 0.000 16.786 0.000 z 0.000 0.000 -33.572

Polar 3z2-r2 -67.143 x2-y2 0.000 xy 0.000 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	51.837	0.000	0.000
y	0.000	51.838	0.000
z	0.000	0.000	7.597

<r²> (average value of r²) Ų

<r2>	1732.227
(<r2>)1/2	41.620