All results from a given calculation for C₂₄H₁₂ (Coronene)

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-920.746720
Energy at 298.15K	-920.758140
HF Energy	-920.746720
Nuclear repulsion energy	1822.723908

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	3127	3082	0.00
2	A1g	1608	1585	0.00
3	A1g	1377	1358	0.00
4	A1g	1222	1204	0.00
5	A1g	1029	1014	0.00
6	A1g	478	471	0.00
7	A1u	907	894	0.00
8	A1u	512	505	0.00
9	A2g	3107	3062	0.00
10	A2g	1548	1526	0.00
11	A2g	1224	1207	0.00
12	A2g	905	892	0.00
13	A2g	620	611	0.00
14	A2u	846	834	146.49
15	A2u	548	540	23.09
16	A2u	126	124	4.56
17	B1g	749	738	0.00
18	B1g	161	159	0.00
19	B1u	3109	3064	0.00
20	B1u	1548	1526	0.00
21	B1u	1412	1392	0.00
22	B1u	1146	1129	0.00
23	B1u	666	656	0.00
24	B1u	546	538	0.00
25	B2g	933	919	0.00
26	B2g	763	752	0.00
27	B2g	613	604	0.00
28	B2g	221	218	0.00
29	B2u	3124	3079	0.00
30	B2u	1501	1480	0.00
31	B2u	1374	1355	0.00
32	B2u	1226	1208	0.00
33	B2u	1146	1129	0.00
34	B2u	466	459	0.00
35	E1g	915	902	0.00
35	E1g	915	902	0.00
36	E1g	826	814	0.00
36	E1g	826	814	0.00
37	E1g	651	641	0.00
37	E1g	651	641	0.00
38	E1g	441	435	0.00
38	E1g	441	435	0.00
39	E1g	292	288	0.00
39	E1g	292	288	0.00
40	E1u	3126	3081	107.82
40	E1u	3126	3081	107.84
41	E1u	3107	3063	7.96
41	E1u	3107	3063	7.96
42	E1u	1623	1600	10.98
42	E1u	1623	1600	10.98
43	E1u	1507	1486	1.54
43	E1u	1507	1486	1.54
44	E1u	1419	1399	1.44
44	E1u	1419	1399	1.44
45	E1u	1311	1293	24.41
45	E1u	1311	1293	24.41
46	E1u	1214	1197	0.49
46	E1u	1214	1197	0.49
47	E1u	1130	1114	9.92
47	E1u	1130	1114	9.92
48	E1u	807	795	0.04
48	E1u	807	795	0.04
49	E1u	760	749	4.66
49	E1u	760	749	4.66
50	E1u	374	369	3.13
50	E1u	374	369	3.13
51	E2g	3125	3080	0.00
51	E2g	3125	3080	0.00
52	E2g	3108	3064	0.00
52	E2g	3108	3064	0.00
53	E2g	1622	1599	0.00
53	E2g	1622	1599	0.00
54	E2g	1456	1436	0.00
54	E2g	1456	1436	0.00
55	E2g	1454	1433	0.00
55	E2g	1454	1433	0.00
56	E2g	1402	1382	0.00
56	E2g	1402	1382	0.00
57	E2g	1238	1220	0.00
57	E2g	1238	1220	0.00
58	E2g	1155	1138	0.00
58	E2g	1155	1138	0.00
59	E2g	986	972	0.00
59	E2g	986	972	0.00
60	E2g	674	664	0.00
60	E2g	674	664	0.00
61	E2g	480	473	0.00
61	E2g	480	473	0.00
62	E2g	360	355	0.00
62	E2g	360	355	0.00
63	E2u	926	912	0.00
63	E2u	926	912	0.00
64	E2u	789	777	0.00
64	E2u	789	777	0.00
65	E2u	747	736	0.00
65	E2u	747	736	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) 59882.5 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 59026.2 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
0.01103	0.01103	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	2.862	0.000
C8	2.478	1.431	0.000
C9	2.478	-1.431	0.000
C10	0.000	-2.862	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	4.644	0.000
H26	3.398	3.403	0.000
H27	4.646	1.242	0.000
H28	4.646	-1.242	0.000
H29	3.398	-3.403	0.000
H30	1.248	-4.644	0.000
H31	-1.248	-4.644	0.000
H32	-3.398	-3.403	0.000
H33	-4.646	-1.242	0.000
H34	-4.646	1.242	0.000
H35	-3.398	3.403	0.000
H36	-1.248	4.644	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	1.4304	2.4782	3.7858	4.2928	3.7858	2.4782	2.4594	2.8328	3.7721	4.2640	4.9382	5.1345	5.1345	4.9382	4.2640	3.7721	2.8328	2.4594	3.4468	3.9286	4.6497	5.3598	5.9088	6.2022	6.2022	5.9088	5.3598	4.6497	3.9286	3.4468
C2	1.4312		1.4312	2.4789	2.8624	2.4789	2.4782	1.4304	2.4782	3.7858	4.2928	3.7858	2.8328	2.4594	2.4594	2.8328	3.7721	4.2640	4.9382	5.1344	5.1344	4.9382	4.2640	3.7721	3.9286	3.4468	3.4468	3.9286	4.6497	5.3598	5.9088	6.2022	6.2022	5.9088	5.3598	4.6497
C3	2.4789	1.4312		1.4312	2.4789	2.8624	3.7858	2.4782	1.4304	2.4782	3.7858	4.2928	4.2640	3.7721	2.8328	2.4594	2.4594	2.8328	3.7721	4.2640	4.9382	5.1344	5.1344	4.9382	5.3598	4.6497	3.9286	3.4468	3.4468	3.9286	4.6497	5.3598	5.9088	6.2022	6.2022	5.9088
C4	2.8624	2.4789	1.4312		1.4312	2.4789	4.2928	3.7858	2.4782	1.4304	2.4782	3.7858	5.1345	4.9382	4.2640	3.7721	2.8328	2.4594	2.4594	2.8328	3.7721	4.2640	4.9382	5.1345	6.2022	5.9088	5.3598	4.6497	3.9286	3.4468	3.4468	3.9286	4.6497	5.3598	5.9088	6.2022
C5	2.4789	2.8624	2.4789	1.4312		1.4312	3.7858	4.2928	3.7858	2.4782	1.4304	2.4782	4.9382	5.1344	5.1344	4.9382	4.2640	3.7721	2.8328	2.4594	2.4594	2.8328	3.7721	4.2640	5.9088	6.2022	6.2022	5.9088	5.3598	4.6497	3.9286	3.4468	3.4468	3.9286	4.6497	5.3598
C6	1.4312	2.4789	2.8624	2.4789	1.4312		2.4782	3.7858	4.2928	3.7858	2.4782	1.4304	3.7721	4.2640	4.9382	5.1344	5.1344	4.9382	4.2640	3.7721	2.8328	2.4594	2.4594	2.8328	4.6497	5.3598	5.9088	6.2022	6.2022	5.9088	5.3598	4.6497	3.9286	3.4468	3.4468	3.9286
C7	1.4304	2.4782	3.7858	4.2928	3.7858	2.4782		2.8616	4.9564	5.7232	4.9564	2.8616	1.4275	2.4473	4.2888	5.1281	6.2211	6.5310	6.5310	6.2211	5.1281	4.2888	2.4473	1.4275	2.1759	3.4410	4.9202	6.1984	7.1266	7.6088	7.6088	7.1266	6.1984	4.9202	3.4410	2.1759
C8	2.4782	1.4304	2.4782	3.7858	4.2928	3.7858	2.8616		2.8616	4.9564	5.7232	4.9564	2.4473	1.4275	1.4275	2.4473	4.2888	5.1281	6.2211	6.5310	6.5310	6.2211	5.1281	4.2888	3.4410	2.1759	2.1759	3.4410	4.9202	6.1984	7.1266	7.6088	7.6088	7.1266	6.1984	4.9202
C9	3.7858	2.4782	1.4304	2.4782	3.7858	4.2928	4.9564	2.8616		2.8616	4.9564	5.7232	5.1281	4.2888	2.4473	1.4275	1.4275	2.4473	4.2888	5.1281	6.2211	6.5310	6.5310	6.2211	6.1984	4.9202	3.4410	2.1759	2.1759	3.4410	4.9202	6.1984	7.1266	7.6088	7.6088	7.1266
C10	4.2928	3.7858	2.4782	1.4304	2.4782	3.7858	5.7232	4.9564	2.8616		2.8616	4.9564	6.5310	6.2211	5.1281	4.2888	2.4473	1.4275	1.4275	2.4473	4.2888	5.1281	6.2211	6.5310	7.6088	7.1266	6.1984	4.9202	3.4410	2.1759	2.1759	3.4410	4.9202	6.1984	7.1266	7.6088
C11	3.7858	4.2928	3.7858	2.4782	1.4304	2.4782	4.9564	5.7232	4.9564	2.8616		2.8616	6.2211	6.5310	6.5310	6.2211	5.1281	4.2888	2.4473	1.4275	1.4275	2.4473	4.2888	5.1281	7.1266	7.6088	7.6088	7.1266	6.1984	4.9202	3.4410	2.1759	2.1759	3.4410	4.9202	6.1984
C12	2.4782	3.7858	4.2928	3.7858	2.4782	1.4304	2.8616	4.9564	5.7232	4.9564	2.8616		4.2888	5.1281	6.2211	6.5310	6.5310	6.2211	5.1281	4.2888	2.4473	1.4275	1.4275	2.4473	4.9202	6.1984	7.1266	7.6088	7.6088	7.1266	6.1984	4.9202	3.4410	2.1759	2.1759	3.4410
C13	2.4594	2.8328	4.2640	5.1345	4.9382	3.7721	1.4275	2.4473	5.1281	6.5310	6.2211	4.2888		1.3810	3.7626	4.8947	6.5170	7.0968	7.5252	7.3974	6.5170	5.7158	3.7626	2.5027	1.0958	2.1518	4.1042	5.8708	7.2750	8.1926	8.5653	8.3627	7.5974	6.3324	4.6518	2.7288
C14	2.8328	2.4594	3.7721	4.9382	5.1344	4.2640	2.4473	1.4275	4.2888	6.2211	6.5310	5.1281	1.3810		2.5027	3.7626	5.7158	6.5170	7.3974	7.5252	7.0968	6.5170	4.8947	3.7626	2.1518	1.0958	2.7288	4.6518	6.3324	7.5974	8.3627	8.5653	8.1926	7.2750	5.8708	4.1042
C15	3.7721	2.4594	2.8328	4.2640	5.1344	4.9382	4.2888	1.4275	2.4473	5.1281	6.5310	6.2211	3.7626	2.5027		1.3810	3.7626	4.8947	6.5170	7.0968	7.5252	7.3974	6.5170	5.7158	4.6518	2.7288	1.0958	2.1518	4.1042	5.8708	7.2750	8.1926	8.5653	8.3627	7.5974	6.3324
C16	4.2640	2.8328	2.4594	3.7721	4.9382	5.1344	5.1281	2.4473	1.4275	4.2888	6.2211	6.5310	4.8947	3.7626	1.3810		2.5027	3.7626	5.7158	6.5170	7.3974	7.5252	7.0968	6.5170	5.8708	4.1042	2.1518	1.0958	2.7288	4.6518	6.3324	7.5974	8.3627	8.5653	8.1926	7.2750
C17	4.9382	3.7721	2.4594	2.8328	4.2640	5.1344	6.2211	4.2888	1.4275	2.4473	5.1281	6.5310	6.5170	5.7158	3.7626	2.5027		1.3810	3.7626	4.8947	6.5170	7.0968	7.5252	7.3974	7.5974	6.3324	4.6518	2.7288	1.0958	2.1518	4.1042	5.8708	7.2750	8.1926	8.5653	8.3627
C18	5.1345	4.2640	2.8328	2.4594	3.7721	4.9382	6.5310	5.1281	2.4473	1.4275	4.2888	6.2211	7.0968	6.5170	4.8947	3.7626	1.3810		2.5027	3.7626	5.7158	6.5170	7.3974	7.5252	8.1926	7.2750	5.8708	4.1042	2.1518	1.0958	2.7288	4.6518	6.3324	7.5974	8.3627	8.5653
C19	5.1345	4.9382	3.7721	2.4594	2.8328	4.2640	6.5310	6.2211	4.2888	1.4275	2.4473	5.1281	7.5252	7.3974	6.5170	5.7158	3.7626	2.5027		1.3810	3.7626	4.8947	6.5170	7.0968	8.5653	8.3627	7.5974	6.3324	4.6518	2.7288	1.0958	2.1518	4.1042	5.8708	7.2750	8.1926
C20	4.9382	5.1344	4.2640	2.8328	2.4594	3.7721	6.2211	6.5310	5.1281	2.4473	1.4275	4.2888	7.3974	7.5252	7.0968	6.5170	4.8947	3.7626	1.3810		2.5027	3.7626	5.7158	6.5170	8.3627	8.5653	8.1926	7.2750	5.8708	4.1042	2.1518	1.0958	2.7288	4.6518	6.3324	7.5974
C21	4.2640	5.1344	4.9382	3.7721	2.4594	2.8328	5.1281	6.5310	6.2211	4.2888	1.4275	2.4473	6.5170	7.0968	7.5252	7.3974	6.5170	5.7158	3.7626	2.5027		1.3810	3.7626	4.8947	7.2750	8.1926	8.5653	8.3627	7.5974	6.3324	4.6518	2.7288	1.0958	2.1518	4.1042	5.8708
C22	3.7721	4.9382	5.1344	4.2640	2.8328	2.4594	4.2888	6.2211	6.5310	5.1281	2.4473	1.4275	5.7158	6.5170	7.3974	7.5252	7.0968	6.5170	4.8947	3.7626	1.3810		2.5027	3.7626	6.3324	7.5974	8.3627	8.5653	8.1926	7.2750	5.8708	4.1042	2.1518	1.0958	2.7288	4.6518
C23	2.8328	4.2640	5.1344	4.9382	3.7721	2.4594	2.4473	5.1281	6.5310	6.2211	4.2888	1.4275	3.7626	4.8947	6.5170	7.0968	7.5252	7.3974	6.5170	5.7158	3.7626	2.5027		1.3810	4.1042	5.8708	7.2750	8.1926	8.5653	8.3627	7.5974	6.3324	4.6518	2.7288	1.0958	2.1518
C24	2.4594	3.7721	4.9382	5.1345	4.2640	2.8328	1.4275	4.2888	6.2211	6.5310	5.1281	2.4473	2.5027	3.7626	5.7158	6.5170	7.3974	7.5252	7.0968	6.5170	4.8947	3.7626	1.3810		2.7288	4.6518	6.3324	7.5974	8.3627	8.5653	8.1926	7.2750	5.8708	4.1042	2.1518	1.0958
H25	3.4468	3.9286	5.3598	6.2022	5.9088	4.6497	2.1759	3.4410	6.1984	7.6088	7.1266	4.9202	1.0958	2.1518	4.6518	5.8708	7.5974	8.1926	8.5653	8.3627	7.2750	6.3324	4.1042	2.7288		2.4831	4.8089	6.7963	8.3293	9.2885	9.6178	9.2917	8.3293	6.8053	4.8089	2.4954
H26	3.9286	3.4468	4.6497	5.9088	6.2022	5.3598	3.4410	2.1759	4.9202	7.1266	7.6088	6.1984	2.1518	1.0958	2.7288	4.1042	6.3324	7.2750	8.3627	8.5653	8.1926	7.5974	5.8708	4.6518	2.4831		2.4954	4.8089	6.8053	8.3293	9.2917	9.6178	9.2885	8.3293	6.7963	4.8089
H27	4.6497	3.4468	3.9286	5.3598	6.2022	5.9088	4.9202	2.1759	3.4410	6.1984	7.6088	7.1266	4.1042	2.7288	1.0958	2.1518	4.6518	5.8708	7.5974	8.1926	8.5653	8.3627	7.2750	6.3324	4.8089	2.4954		2.4831	4.8089	6.7963	8.3293	9.2885	9.6178	9.2917	8.3293	6.8053
H28	5.3598	3.9286	3.4468	4.6497	5.9088	6.2022	6.1984	3.4410	2.1759	4.9202	7.1266	7.6088	5.8708	4.6518	2.1518	1.0958	2.7288	4.1042	6.3324	7.2750	8.3627	8.5653	8.1926	7.5974	6.7963	4.8089	2.4831		2.4954	4.8089	6.8053	8.3293	9.2917	9.6178	9.2885	8.3293
H29	5.9088	4.6497	3.4468	3.9286	5.3598	6.2022	7.1266	4.9202	2.1759	3.4410	6.1984	7.6088	7.2750	6.3324	4.1042	2.7288	1.0958	2.1518	4.6518	5.8708	7.5974	8.1926	8.5653	8.3627	8.3293	6.8053	4.8089	2.4954		2.4831	4.8089	6.7963	8.3293	9.2885	9.6178	9.2917
H30	6.2022	5.3598	3.9286	3.4468	4.6497	5.9088	7.6088	6.1984	3.4410	2.1759	4.9202	7.1266	8.1926	7.5974	5.8708	4.6518	2.1518	1.0958	2.7288	4.1042	6.3324	7.2750	8.3627	8.5653	9.2885	8.3293	6.7963	4.8089	2.4831		2.4954	4.8089	6.8053	8.3293	9.2917	9.6178
H31	6.2022	5.9088	4.6497	3.4468	3.9286	5.3598	7.6088	7.1266	4.9202	2.1759	3.4410	6.1984	8.5653	8.3627	7.2750	6.3324	4.1042	2.7288	1.0958	2.1518	4.6518	5.8708	7.5974	8.1926	9.6178	9.2917	8.3293	6.8053	4.8089	2.4954		2.4831	4.8089	6.7963	8.3293	9.2885
H32	5.9088	6.2022	5.3598	3.9286	3.4468	4.6497	7.1266	7.6088	6.1984	3.4410	2.1759	4.9202	8.3627	8.5653	8.1926	7.5974	5.8708	4.6518	2.1518	1.0958	2.7288	4.1042	6.3324	7.2750	9.2917	9.6178	9.2885	8.3293	6.7963	4.8089	2.4831		2.4954	4.8089	6.8053	8.3293
H33	5.3598	6.2022	5.9088	4.6497	3.4468	3.9286	6.1984	7.6088	7.1266	4.9202	2.1759	3.4410	7.5974	8.1926	8.5653	8.3627	7.2750	6.3324	4.1042	2.7288	1.0958	2.1518	4.6518	5.8708	8.3293	9.2885	9.6178	9.2917	8.3293	6.8053	4.8089	2.4954		2.4831	4.8089	6.7963
H34	4.6497	5.9088	6.2022	5.3598	3.9286	3.4468	4.9202	7.1266	7.6088	6.1984	3.4410	2.1759	6.3324	7.2750	8.3627	8.5653	8.1926	7.5974	5.8708	4.6518	2.1518	1.0958	2.7288	4.1042	6.8053	8.3293	9.2917	9.6178	9.2885	8.3293	6.7963	4.8089	2.4831		2.4954	4.8089
H35	3.9286	5.3598	6.2022	5.9088	4.6497	3.4468	3.4410	6.1984	7.6088	7.1266	4.9202	2.1759	4.6518	5.8708	7.5974	8.1926	8.5653	8.3627	7.2750	6.3324	4.1042	2.7288	1.0958	2.1518	4.8089	6.7963	8.3293	9.2885	9.6178	9.2917	8.3293	6.8053	4.8089	2.4954		2.4831
H36	3.4468	4.6497	5.9088	6.2022	5.3598	3.9286	2.1759	4.9202	7.1266	7.6088	6.1984	3.4410	2.7288	4.1042	6.3324	7.2750	8.3627	8.5653	8.1926	7.5974	5.8708	4.6518	2.1518	1.0958	2.4954	4.8089	6.8053	8.3293	9.2917	9.6178	9.2885	8.3293	6.7963	4.8089	2.4831

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	118.761		C1	C7	C24	118.761
C2	C1	C6	120.000		C2	C1	C7	120.000
C2	C3	C4	120.000		C2	C3	C9	120.000
C2	C8	C14	118.761		C2	C8	C15	118.761
C3	C2	C8	120.000		C3	C4	C5	120.000
C3	C4	C10	120.000		C3	C9	C16	118.761
C3	C9	C17	118.761		C4	C3	C9	120.000
C4	C5	C6	120.000		C4	C5	C11	120.000
C4	C10	C18	118.761		C4	C10	C19	118.761
C5	C4	C10	120.000		C5	C6	C12	120.000
C5	C11	C20	118.761		C5	C11	C21	118.761
C6	C1	C7	120.000		C6	C5	C11	120.000
C6	C12	C22	118.761		C6	C12	C23	118.761
C7	C13	C14	121.239		C7	C13	H25	118.570
C7	C24	C23	121.239		C7	C24	H36	118.570
C8	C14	C13	121.239		C8	C14	H26	118.570
C8	C15	C16	121.239		C8	C15	H27	118.570
C9	C16	C15	121.239		C9	C16	H28	118.570
C9	C17	C18	121.239		C9	C17	H29	118.570
C10	C18	C17	121.239		C10	C18	H30	118.570
C10	C19	C20	121.239		C10	C19	H31	118.570
C11	C20	C19	121.239		C11	C20	H32	118.570
C11	C21	C22	121.239		C11	C21	H33	118.570
C12	C22	C21	121.239		C12	C22	H34	118.570
C12	C23	C24	121.239		C12	C23	H35	118.570
C13	C7	C24	122.478		C13	C14	H26	120.191
C14	C8	C15	122.478		C14	C13	H25	120.191
C15	C16	H28	120.191		C16	C9	C17	122.478
C16	C15	H27	120.191		C17	C18	H30	120.191
C18	C10	C19	122.478		C18	C17	H29	120.191
C19	C20	H32	120.191		C20	C11	C21	122.478
C20	C19	H31	120.191		C21	C22	H34	120.191
C22	C12	C23	122.478		C22	C21	H33	120.191
C23	C24	H36	120.191		C24	C23	H35	120.191

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	0.013
2	C	0.013
3	C	0.013
4	C	0.013
5	C	0.013
6	C	0.013
7	C	0.146
8	C	0.146
9	C	0.146
10	C	0.146
11	C	0.146
12	C	0.146
13	C	-0.217
14	C	-0.217
15	C	-0.217
16	C	-0.217
17	C	-0.217
18	C	-0.217
19	C	-0.217
20	C	-0.217
21	C	-0.217
22	C	-0.217
23	C	-0.217
24	C	-0.217
25	H	0.138
26	H	0.138
27	H	0.138
28	H	0.138
29	H	0.138
30	H	0.138
31	H	0.138
32	H	0.138
33	H	0.138
34	H	0.138
35	H	0.138
36	H	0.138

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -115.266 0.000 0.000 y 0.000 -115.266 0.000 z 0.000 0.000 -141.642

Traceless   x y z x 13.188 0.000 0.000 y 0.000 13.188 0.000 z 0.000 0.000 -26.377

Polar 3z2-r2 -52.753 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	56.249	0.000	0.000
y	0.000	56.249	0.000
z	0.000	0.000	10.456

<r²> (average value of r²) Ų

<r2>	1742.836
(<r2>)1/2	41.747