All results from a given calculation for C₂₄H₁₂ (Coronene)

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-920.764500
Energy at 298.15K	-920.775991
HF Energy	-920.764500
Nuclear repulsion energy	1822.847911

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 PBEPBE/6-31G**

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	3128	3085	0.00
2	A1g	1605	1583	0.00
3	A1g	1376	1358	0.00
4	A1g	1217	1201	0.00
5	A1g	1028	1014	0.00
6	A1g	478	471	0.00
7	A1u	912	899	0.00
8	A1u	512	505	0.00
9	A2g	3108	3065	0.00
10	A2g	1544	1523	0.00
11	A2g	1218	1202	0.00
12	A2g	904	892	0.00
13	A2g	619	611	0.00
14	A2u	845	833	138.39
15	A2u	547	539	22.62
16	A2u	126	124	4.42
17	B1g	749	739	0.00
18	B1g	161	159	0.00
19	B1u	3109	3067	0.00
20	B1u	1547	1526	0.00
21	B1u	1404	1385	0.00
22	B1u	1144	1128	0.00
23	B1u	665	656	0.00
24	B1u	546	538	0.00
25	B2g	936	923	0.00
26	B2g	756	746	0.00
27	B2g	612	604	0.00
28	B2g	222	219	0.00
29	B2u	3125	3082	0.00
30	B2u	1500	1480	0.00
31	B2u	1373	1355	0.00
32	B2u	1224	1207	0.00
33	B2u	1139	1124	0.00
34	B2u	466	460	0.00
35	E1g	919	907	0.00
35	E1g	919	907	0.00
36	E1g	825	814	0.00
36	E1g	825	814	0.00
37	E1g	649	641	0.00
37	E1g	649	641	0.00
38	E1g	441	435	0.00
38	E1g	441	435	0.00
39	E1g	291	287	0.00
39	E1g	291	287	0.00
40	E1u	3127	3084	94.63
40	E1u	3127	3084	94.62
41	E1u	3108	3066	6.72
41	E1u	3108	3066	6.72
42	E1u	1621	1599	10.38
42	E1u	1621	1599	10.38
43	E1u	1503	1483	1.70
43	E1u	1503	1483	1.70
44	E1u	1418	1398	1.27
44	E1u	1418	1398	1.27
45	E1u	1308	1290	24.25
45	E1u	1308	1290	24.25
46	E1u	1209	1193	0.43
46	E1u	1209	1193	0.43
47	E1u	1126	1111	10.44
47	E1u	1126	1111	10.44
48	E1u	806	795	0.03
48	E1u	806	795	0.03
49	E1u	759	749	4.65
49	E1u	759	749	4.65
50	E1u	374	369	3.17
50	E1u	374	369	3.17
51	E2g	3126	3083	0.00
51	E2g	3126	3083	0.00
52	E2g	3109	3066	0.00
52	E2g	3109	3066	0.00
53	E2g	1621	1598	0.00
53	E2g	1621	1598	0.00
54	E2g	1454	1434	0.00
54	E2g	1454	1434	0.00
55	E2g	1452	1432	0.00
55	E2g	1452	1432	0.00
56	E2g	1397	1378	0.00
56	E2g	1397	1378	0.00
57	E2g	1234	1217	0.00
57	E2g	1234	1217	0.00
58	E2g	1149	1134	0.00
58	E2g	1149	1134	0.00
59	E2g	985	972	0.00
59	E2g	985	972	0.00
60	E2g	673	664	0.00
60	E2g	673	664	0.00
61	E2g	480	474	0.00
61	E2g	480	474	0.00
62	E2g	360	355	0.00
62	E2g	360	355	0.00
63	E2u	930	917	0.00
63	E2u	930	917	0.00
64	E2u	787	777	0.00
64	E2u	787	777	0.00
65	E2u	744	734	0.00
65	E2u	744	734	0.00
66	E2u	535	528	0.00
66	E2u	535	528	0.00
67	E2u	294	290	0.00
67	E2u	294	290	0.00
68	E2u	87	86	0.00
68	E2u	87	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 59824.5 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 59004.9 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 PBEPBE/6-31G**

A	B	C
0.01104	0.01104	0.00552

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.431	0.000
C2	1.239	0.716	0.000
C3	1.239	-0.716	0.000
C4	0.000	-1.431	0.000
C5	-1.239	-0.716	0.000
C6	-1.239	0.716	0.000
C7	0.000	2.861	0.000
C8	2.478	1.431	0.000
C9	2.478	-1.431	0.000
C10	0.000	-2.861	0.000
C11	-2.478	-1.431	0.000
C12	-2.478	1.431	0.000
C13	1.251	3.548	0.000
C14	2.447	2.858	0.000
C15	3.699	0.690	0.000
C16	3.699	-0.690	0.000
C17	2.447	-2.858	0.000
C18	1.251	-3.548	0.000
C19	-1.251	-3.548	0.000
C20	-2.447	-2.858	0.000
C21	-3.699	-0.690	0.000
C22	-3.699	0.690	0.000
C23	-2.447	2.858	0.000
C24	-1.251	3.548	0.000
H25	1.248	4.643	0.000
H26	3.397	3.402	0.000
H27	4.645	1.241	0.000
H28	4.645	-1.241	0.000
H29	3.397	-3.402	0.000
H30	1.248	-4.643	0.000
H31	-1.248	-4.643	0.000
H32	-3.397	-3.402	0.000
H33	-4.645	-1.241	0.000
H34	-4.645	1.241	0.000
H35	-3.397	3.402	0.000
H36	-1.248	4.643	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		1.4312	2.4789	2.8624	2.4789	1.4312	1.4302	2.4780	3.7856	4.2926	3.7856	2.4780	2.4593	2.8327	3.7720	4.2639	4.9381	5.1343	5.1343	4.9381	4.2639	3.7720	2.8327	2.4593	3.4459	3.9277	4.6489	5.3589	5.9078	6.2012	6.2012	5.9078	5.3589	4.6489	3.9277	3.4459
C2	1.4312		1.4312	2.4789	2.8624	2.4789	2.4780	1.4302	2.4780	3.7856	4.2926	3.7856	2.8327	2.4593	2.4593	2.8327	3.7720	4.2639	4.9381	5.1343	5.1343	4.9381	4.2639	3.7720	3.9277	3.4459	3.4459	3.9277	4.6489	5.3589	5.9078	6.2012	6.2012	5.9078	5.3589	4.6489
C3	2.4789	1.4312		1.4312	2.4789	2.8624	3.7856	2.4780	1.4302	2.4780	3.7856	4.2926	4.2639	3.7720	2.8327	2.4593	2.4593	2.8327	3.7720	4.2639	4.9381	5.1343	5.1343	4.9381	5.3589	4.6489	3.9277	3.4459	3.4459	3.9277	4.6489	5.3589	5.9078	6.2012	6.2012	5.9078
C4	2.8624	2.4789	1.4312		1.4312	2.4789	4.2926	3.7856	2.4780	1.4302	2.4780	3.7856	5.1343	4.9381	4.2639	3.7720	2.8327	2.4593	2.4593	2.8327	3.7720	4.2639	4.9381	5.1343	6.2012	5.9078	5.3589	4.6489	3.9277	3.4459	3.4459	3.9277	4.6489	5.3589	5.9078	6.2012
C5	2.4789	2.8624	2.4789	1.4312		1.4312	3.7856	4.2926	3.7856	2.4780	1.4302	2.4780	4.9381	5.1343	5.1343	4.9381	4.2639	3.7720	2.8327	2.4593	2.4593	2.8327	3.7720	4.2639	5.9078	6.2012	6.2012	5.9078	5.3589	4.6489	3.9277	3.4459	3.4459	3.9277	4.6489	5.3589
C6	1.4312	2.4789	2.8624	2.4789	1.4312		2.4780	3.7856	4.2926	3.7856	2.4780	1.4302	3.7720	4.2639	4.9381	5.1343	5.1343	4.9381	4.2639	3.7720	2.8327	2.4593	2.4593	2.8327	4.6489	5.3589	5.9078	6.2012	6.2012	5.9078	5.3589	4.6489	3.9277	3.4459	3.4459	3.9277
C7	1.4302	2.4780	3.7856	4.2926	3.7856	2.4780		2.8614	4.9561	5.7228	4.9561	2.8614	1.4275	2.4472	4.2887	5.1279	6.2208	6.5307	6.5307	6.2208	5.1279	4.2887	2.4472	1.4275	2.1752	3.4402	4.9194	6.1974	7.1255	7.6077	7.6077	7.1255	6.1974	4.9194	3.4402	2.1752
C8	2.4780	1.4302	2.4780	3.7856	4.2926	3.7856	2.8614		2.8614	4.9561	5.7228	4.9561	2.4472	1.4275	1.4275	2.4472	4.2887	5.1279	6.2208	6.5307	6.5307	6.2208	5.1279	4.2887	3.4402	2.1752	2.1752	3.4402	4.9194	6.1974	7.1255	7.6077	7.6077	7.1255	6.1974	4.9194
C9	3.7856	2.4780	1.4302	2.4780	3.7856	4.2926	4.9561	2.8614		2.8614	4.9561	5.7228	5.1279	4.2887	2.4472	1.4275	1.4275	2.4472	4.2887	5.1279	6.2208	6.5307	6.5307	6.2208	6.1974	4.9194	3.4402	2.1752	2.1752	3.4402	4.9194	6.1974	7.1255	7.6077	7.6077	7.1255
C10	4.2926	3.7856	2.4780	1.4302	2.4780	3.7856	5.7228	4.9561	2.8614		2.8614	4.9561	6.5307	6.2208	5.1279	4.2887	2.4472	1.4275	1.4275	2.4472	4.2887	5.1279	6.2208	6.5307	7.6077	7.1255	6.1974	4.9194	3.4402	2.1752	2.1752	3.4402	4.9194	6.1974	7.1255	7.6077
C11	3.7856	4.2926	3.7856	2.4780	1.4302	2.4780	4.9561	5.7228	4.9561	2.8614		2.8614	6.2208	6.5307	6.5307	6.2208	5.1279	4.2887	2.4472	1.4275	1.4275	2.4472	4.2887	5.1279	7.1255	7.6077	7.6077	7.1255	6.1974	4.9194	3.4402	2.1752	2.1752	3.4402	4.9194	6.1974
C12	2.4780	3.7856	4.2926	3.7856	2.4780	1.4302	2.8614	4.9561	5.7228	4.9561	2.8614		4.2887	5.1279	6.2208	6.5307	6.5307	6.2208	5.1279	4.2887	2.4472	1.4275	1.4275	2.4472	4.9194	6.1974	7.1255	7.6077	7.6077	7.1255	6.1974	4.9194	3.4402	2.1752	2.1752	3.4402
C13	2.4593	2.8327	4.2639	5.1343	4.9381	3.7720	1.4275	2.4472	5.1279	6.5307	6.2208	4.2887		1.3808	3.7625	4.8944	6.5168	7.0966	7.5250	7.3972	6.5168	5.7157	3.7625	2.5028	1.0950	2.1510	4.1035	5.8699	7.2741	8.1916	8.5643	8.3617	7.5965	6.3316	4.6511	2.7283
C14	2.8327	2.4593	3.7720	4.9381	5.1343	4.2639	2.4472	1.4275	4.2887	6.2208	6.5307	5.1279	1.3808		2.5028	3.7625	5.7157	6.5168	7.3972	7.5250	7.0966	6.5168	4.8944	3.7625	2.1510	1.0950	2.7283	4.6511	6.3316	7.5965	8.3617	8.5643	8.1916	7.2741	5.8699	4.1035
C15	3.7720	2.4593	2.8327	4.2639	5.1343	4.9381	4.2887	1.4275	2.4472	5.1279	6.5307	6.2208	3.7625	2.5028		1.3808	3.7625	4.8944	6.5168	7.0966	7.5250	7.3972	6.5168	5.7157	4.6511	2.7283	1.0950	2.1510	4.1035	5.8699	7.2741	8.1916	8.5643	8.3617	7.5965	6.3316
C16	4.2639	2.8327	2.4593	3.7720	4.9381	5.1343	5.1279	2.4472	1.4275	4.2887	6.2208	6.5307	4.8944	3.7625	1.3808		2.5028	3.7625	5.7157	6.5168	7.3972	7.5250	7.0966	6.5168	5.8699	4.1035	2.1510	1.0950	2.7283	4.6511	6.3316	7.5965	8.3617	8.5643	8.1916	7.2741
C17	4.9381	3.7720	2.4593	2.8327	4.2639	5.1343	6.2208	4.2887	1.4275	2.4472	5.1279	6.5307	6.5168	5.7157	3.7625	2.5028		1.3808	3.7625	4.8944	6.5168	7.0966	7.5250	7.3972	7.5965	6.3316	4.6511	2.7283	1.0950	2.1510	4.1035	5.8699	7.2741	8.1916	8.5643	8.3617
C18	5.1343	4.2639	2.8327	2.4593	3.7720	4.9381	6.5307	5.1279	2.4472	1.4275	4.2887	6.2208	7.0966	6.5168	4.8944	3.7625	1.3808		2.5028	3.7625	5.7157	6.5168	7.3972	7.5250	8.1916	7.2741	5.8699	4.1035	2.1510	1.0950	2.7283	4.6511	6.3316	7.5965	8.3617	8.5643
C19	5.1343	4.9381	3.7720	2.4593	2.8327	4.2639	6.5307	6.2208	4.2887	1.4275	2.4472	5.1279	7.5250	7.3972	6.5168	5.7157	3.7625	2.5028		1.3808	3.7625	4.8944	6.5168	7.0966	8.5643	8.3617	7.5965	6.3316	4.6511	2.7283	1.0950	2.1510	4.1035	5.8699	7.2741	8.1916
C20	4.9381	5.1343	4.2639	2.8327	2.4593	3.7720	6.2208	6.5307	5.1279	2.4472	1.4275	4.2887	7.3972	7.5250	7.0966	6.5168	4.8944	3.7625	1.3808		2.5028	3.7625	5.7157	6.5168	8.3617	8.5643	8.1916	7.2741	5.8699	4.1035	2.1510	1.0950	2.7283	4.6511	6.3316	7.5965
C21	4.2639	5.1343	4.9381	3.7720	2.4593	2.8327	5.1279	6.5307	6.2208	4.2887	1.4275	2.4472	6.5168	7.0966	7.5250	7.3972	6.5168	5.7157	3.7625	2.5028		1.3808	3.7625	4.8944	7.2741	8.1916	8.5643	8.3617	7.5965	6.3316	4.6511	2.7283	1.0950	2.1510	4.1035	5.8699
C22	3.7720	4.9381	5.1343	4.2639	2.8327	2.4593	4.2887	6.2208	6.5307	5.1279	2.4472	1.4275	5.7157	6.5168	7.3972	7.5250	7.0966	6.5168	4.8944	3.7625	1.3808		2.5028	3.7625	6.3316	7.5965	8.3617	8.5643	8.1916	7.2741	5.8699	4.1035	2.1510	1.0950	2.7283	4.6511
C23	2.8327	4.2639	5.1343	4.9381	3.7720	2.4593	2.4472	5.1279	6.5307	6.2208	4.2887	1.4275	3.7625	4.8944	6.5168	7.0966	7.5250	7.3972	6.5168	5.7157	3.7625	2.5028		1.3808	4.1035	5.8699	7.2741	8.1916	8.5643	8.3617	7.5965	6.3316	4.6511	2.7283	1.0950	2.1510
C24	2.4593	3.7720	4.9381	5.1343	4.2639	2.8327	1.4275	4.2887	6.2208	6.5307	5.1279	2.4472	2.5028	3.7625	5.7157	6.5168	7.3972	7.5250	7.0966	6.5168	4.8944	3.7625	1.3808		2.7283	4.6511	6.3316	7.5965	8.3617	8.5643	8.1916	7.2741	5.8699	4.1035	2.1510	1.0950
H25	3.4459	3.9277	5.3589	6.2012	5.9078	4.6489	2.1752	3.4402	6.1974	7.6077	7.1255	4.9194	1.0950	2.1510	4.6511	5.8699	7.5965	8.1916	8.5643	8.3617	7.2741	6.3316	4.1035	2.7283		2.4825	4.8080	6.7949	8.3276	9.2866	9.6159	9.2899	8.3276	6.8041	4.8080	2.4951
H26	3.9277	3.4459	4.6489	5.9078	6.2012	5.3589	3.4402	2.1752	4.9194	7.1255	7.6077	6.1974	2.1510	1.0950	2.7283	4.1035	6.3316	7.2741	8.3617	8.5643	8.1916	7.5965	5.8699	4.6511	2.4825		2.4951	4.8080	6.8041	8.3276	9.2899	9.6159	9.2866	8.3276	6.7949	4.8080
H27	4.6489	3.4459	3.9277	5.3589	6.2012	5.9078	4.9194	2.1752	3.4402	6.1974	7.6077	7.1255	4.1035	2.7283	1.0950	2.1510	4.6511	5.8699	7.5965	8.1916	8.5643	8.3617	7.2741	6.3316	4.8080	2.4951		2.4825	4.8080	6.7949	8.3276	9.2866	9.6159	9.2899	8.3276	6.8041
H28	5.3589	3.9277	3.4459	4.6489	5.9078	6.2012	6.1974	3.4402	2.1752	4.9194	7.1255	7.6077	5.8699	4.6511	2.1510	1.0950	2.7283	4.1035	6.3316	7.2741	8.3617	8.5643	8.1916	7.5965	6.7949	4.8080	2.4825		2.4951	4.8080	6.8041	8.3276	9.2899	9.6159	9.2866	8.3276
H29	5.9078	4.6489	3.4459	3.9277	5.3589	6.2012	7.1255	4.9194	2.1752	3.4402	6.1974	7.6077	7.2741	6.3316	4.1035	2.7283	1.0950	2.1510	4.6511	5.8699	7.5965	8.1916	8.5643	8.3617	8.3276	6.8041	4.8080	2.4951		2.4825	4.8080	6.7949	8.3276	9.2866	9.6159	9.2899
H30	6.2012	5.3589	3.9277	3.4459	4.6489	5.9078	7.6077	6.1974	3.4402	2.1752	4.9194	7.1255	8.1916	7.5965	5.8699	4.6511	2.1510	1.0950	2.7283	4.1035	6.3316	7.2741	8.3617	8.5643	9.2866	8.3276	6.7949	4.8080	2.4825		2.4951	4.8080	6.8041	8.3276	9.2899	9.6159
H31	6.2012	5.9078	4.6489	3.4459	3.9277	5.3589	7.6077	7.1255	4.9194	2.1752	3.4402	6.1974	8.5643	8.3617	7.2741	6.3316	4.1035	2.7283	1.0950	2.1510	4.6511	5.8699	7.5965	8.1916	9.6159	9.2899	8.3276	6.8041	4.8080	2.4951		2.4825	4.8080	6.7949	8.3276	9.2866
H32	5.9078	6.2012	5.3589	3.9277	3.4459	4.6489	7.1255	7.6077	6.1974	3.4402	2.1752	4.9194	8.3617	8.5643	8.1916	7.5965	5.8699	4.6511	2.1510	1.0950	2.7283	4.1035	6.3316	7.2741	9.2899	9.6159	9.2866	8.3276	6.7949	4.8080	2.4825		2.4951	4.8080	6.8041	8.3276
H33	5.3589	6.2012	5.9078	4.6489	3.4459	3.9277	6.1974	7.6077	7.1255	4.9194	2.1752	3.4402	7.5965	8.1916	8.5643	8.3617	7.2741	6.3316	4.1035	2.7283	1.0950	2.1510	4.6511	5.8699	8.3276	9.2866	9.6159	9.2899	8.3276	6.8041	4.8080	2.4951		2.4825	4.8080	6.7949
H34	4.6489	5.9078	6.2012	5.3589	3.9277	3.4459	4.9194	7.1255	7.6077	6.1974	3.4402	2.1752	6.3316	7.2741	8.3617	8.5643	8.1916	7.5965	5.8699	4.6511	2.1510	1.0950	2.7283	4.1035	6.8041	8.3276	9.2899	9.6159	9.2866	8.3276	6.7949	4.8080	2.4825		2.4951	4.8080
H35	3.9277	5.3589	6.2012	5.9078	4.6489	3.4459	3.4402	6.1974	7.6077	7.1255	4.9194	2.1752	4.6511	5.8699	7.5965	8.1916	8.5643	8.3617	7.2741	6.3316	4.1035	2.7283	1.0950	2.1510	4.8080	6.7949	8.3276	9.2866	9.6159	9.2899	8.3276	6.8041	4.8080	2.4951		2.4825
H36	3.4459	4.6489	5.9078	6.2012	5.3589	3.9277	2.1752	4.9194	7.1255	7.6077	6.1974	3.4402	2.7283	4.1035	6.3316	7.2741	8.3617	8.5643	8.1916	7.5965	5.8699	4.6511	2.1510	1.0950	2.4951	4.8080	6.8041	8.3276	9.2899	9.6159	9.2866	8.3276	6.7949	4.8080	2.4825

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	118.763		C1	C7	C24	118.763
C2	C1	C6	120.000		C2	C1	C7	120.000
C2	C3	C4	120.000		C2	C3	C9	120.000
C2	C8	C14	118.763		C2	C8	C15	118.763
C3	C2	C8	120.000		C3	C4	C5	120.000
C3	C4	C10	120.000		C3	C9	C16	118.763
C3	C9	C17	118.763		C4	C3	C9	120.000
C4	C5	C6	120.000		C4	C5	C11	120.000
C4	C10	C18	118.763		C4	C10	C19	118.763
C5	C4	C10	120.000		C5	C6	C12	120.000
C5	C11	C20	118.763		C5	C11	C21	118.763
C6	C1	C7	120.000		C6	C5	C11	120.000
C6	C12	C22	118.763		C6	C12	C23	118.763
C7	C13	C14	121.237		C7	C13	H25	118.561
C7	C24	C23	121.237		C7	C24	H36	118.561
C8	C14	C13	121.237		C8	C14	H26	118.561
C8	C15	C16	121.237		C8	C15	H27	118.561
C9	C16	C15	121.237		C9	C16	H28	118.561
C9	C17	C18	121.237		C9	C17	H29	118.561
C10	C18	C17	121.237		C10	C18	H30	118.561
C10	C19	C20	121.237		C10	C19	H31	118.561
C11	C20	C19	121.237		C11	C20	H32	118.561
C11	C21	C22	121.237		C11	C21	H33	118.561
C12	C22	C21	121.237		C12	C22	H34	118.561
C12	C23	C24	121.237		C12	C23	H35	118.561
C13	C7	C24	122.474		C13	C14	H26	120.202
C14	C8	C15	122.474		C14	C13	H25	120.202
C15	C16	H28	120.202		C16	C9	C17	122.474
C16	C15	H27	120.202		C17	C18	H30	120.202
C18	C10	C19	122.474		C18	C17	H29	120.202
C19	C20	H32	120.202		C20	C11	C21	122.474
C20	C19	H31	120.202		C21	C22	H34	120.202
C22	C12	C23	122.474		C22	C21	H33	120.202
C23	C24	H36	120.202		C24	C23	H35	120.202

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.016
2	C	0.016
3	C	0.016
4	C	0.016
5	C	0.016
6	C	0.016
7	C	0.102
8	C	0.102
9	C	0.102
10	C	0.102
11	C	0.102
12	C	0.102
13	C	-0.155
14	C	-0.155
15	C	-0.155
16	C	-0.155
17	C	-0.155
18	C	-0.155
19	C	-0.155
20	C	-0.155
21	C	-0.155
22	C	-0.155
23	C	-0.155
24	C	-0.155
25	H	0.096
26	H	0.096
27	H	0.096
28	H	0.096
29	H	0.096
30	H	0.096
31	H	0.096
32	H	0.096
33	H	0.096
34	H	0.096
35	H	0.096
36	H	0.096

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -115.531 0.000 0.000 y 0.000 -115.531 0.000 z 0.000 0.000 -141.496

Traceless   x y z x 12.983 0.000 0.000 y 0.000 12.983 0.000 z 0.000 0.000 -25.966

Polar 3z2-r2 -51.931 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	56.455	0.000	0.000
y	0.000	56.455	0.000
z	0.000	0.000	10.572

<r²> (average value of r²) Ų

<r2>	1742.705
(<r2>)1/2	41.746