All results from a given calculation for C₂₄H₁₂ (Coronene)

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-921.860932
Energy at 298.15K	-921.873069
HF Energy	-921.860932
Nuclear repulsion energy	1838.677946

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 mPW1PW91/6-311G*

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	3211	3065	0.00
2	A1g	1668	1592	0.00
3	A1g	1409	1345	0.00
4	A1g	1259	1202	0.00
5	A1g	1061	1013	0.00
6	A1g	492	470	0.00
7	A1u	953	909	0.00
8	A1u	534	509	0.00
9	A2g	3189	3044	0.00
10	A2g	1601	1528	0.00
11	A2g	1265	1207	0.00
12	A2g	943	900	0.00
13	A2g	642	613	0.00
14	A2u	876	836	177.68
15	A2u	564	538	42.18
16	A2u	128	123	8.06
17	B1g	775	739	0.00
18	B1g	166	158	0.00
19	B1u	3192	3046	0.00
20	B1u	1616	1543	0.00
21	B1u	1456	1390	0.00
22	B1u	1191	1136	0.00
23	B1u	685	654	0.00
24	B1u	567	541	0.00
25	B2g	978	933	0.00
26	B2g	761	726	0.00
27	B2g	609	581	0.00
28	B2g	227	216	0.00
29	B2u	3207	3061	0.00
30	B2u	1554	1484	0.00
31	B2u	1402	1338	0.00
32	B2u	1235	1179	0.00
33	B2u	1168	1115	0.00
34	B2u	481	459	0.00
35	E1g	959	916	0.00
35	E1g	959	916	0.00
36	E1g	855	816	0.00
36	E1g	855	816	0.00
37	E1g	672	642	0.00
37	E1g	672	642	0.00
38	E1g	458	437	0.00
38	E1g	458	437	0.00
39	E1g	299	286	0.00
39	E1g	299	286	0.00
40	E1u	3210	3064	121.13
40	E1u	3210	3064	121.15
41	E1u	3190	3044	8.54
41	E1u	3190	3044	8.55
42	E1u	1686	1609	11.65
42	E1u	1686	1609	11.64
43	E1u	1557	1486	3.06
43	E1u	1557	1486	3.06
44	E1u	1461	1395	0.37
44	E1u	1461	1395	0.37
45	E1u	1352	1291	24.89
45	E1u	1352	1291	24.89
46	E1u	1251	1194	0.49
46	E1u	1251	1194	0.49
47	E1u	1168	1115	11.17
47	E1u	1168	1115	11.16
48	E1u	834	796	0.00
48	E1u	834	796	0.00
49	E1u	787	751	6.79
49	E1u	787	751	6.79
50	E1u	386	369	3.58
50	E1u	386	369	3.58
51	E2g	3208	3062	0.00
51	E2g	3208	3062	0.00
52	E2g	3191	3046	0.00
52	E2g	3191	3046	0.00
53	E2g	1690	1613	0.00
53	E2g	1690	1613	0.00
54	E2g	1505	1436	0.00
54	E2g	1505	1436	0.00
55	E2g	1493	1425	0.00
55	E2g	1493	1425	0.00
56	E2g	1447	1381	0.00
56	E2g	1447	1381	0.00
57	E2g	1268	1210	0.00
57	E2g	1268	1210	0.00
58	E2g	1190	1136	0.00
58	E2g	1190	1136	0.00
59	E2g	1020	974	0.00
59	E2g	1020	974	0.00
60	E2g	695	663	0.00
60	E2g	695	663	0.00
61	E2g	497	474	0.00
61	E2g	497	474	0.00
62	E2g	372	355	0.00
62	E2g	372	355	0.00
63	E2u	970	926	0.00
63	E2u	970	926	0.00
64	E2u	816	779	0.00
64	E2u	816	779	0.00
65	E2u	772	736	0.00
65	E2u	772	736	0.00
66	E2u	554	529	0.00
66	E2u	554	529	0.00
67	E2u	303	289	0.00
67	E2u	303	289	0.00
68	E2u	89	85	0.00
68	E2u	89	85	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61738.2 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 58922.9 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 mPW1PW91/6-311G*

A	B	C
0.01123	0.01123	0.00561

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.421	0.000
C2	1.231	0.710	0.000
C3	1.231	-0.710	0.000
C4	0.000	-1.421	0.000
C5	-1.231	-0.710	0.000
C6	-1.231	0.710	0.000
C7	0.000	2.834	0.000
C8	2.455	1.417	0.000
C9	2.455	-1.417	0.000
C10	0.000	-2.834	0.000
C11	-2.455	-1.417	0.000
C12	-2.455	1.417	0.000
C13	1.243	3.518	0.000
C14	2.425	2.835	0.000
C15	3.668	0.683	0.000
C16	3.668	-0.683	0.000
C17	2.425	-2.835	0.000
C18	1.243	-3.518	0.000
C19	-1.243	-3.518	0.000
C20	-2.425	-2.835	0.000
C21	-3.668	-0.683	0.000
C22	-3.668	0.683	0.000
C23	-2.425	2.835	0.000
C24	-1.243	3.518	0.000
H25	1.241	4.603	0.000
H26	3.366	3.376	0.000
H27	4.607	1.227	0.000
H28	4.607	-1.227	0.000
H29	3.366	-3.376	0.000
H30	1.241	-4.603	0.000
H31	-1.241	-4.603	0.000
H32	-3.366	-3.376	0.000
H33	-4.607	-1.227	0.000
H34	-4.607	1.227	0.000
H35	-3.366	3.376	0.000
H36	-1.241	4.603	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		1.4209	2.4611	2.8419	2.4611	1.4209	1.4135	2.4547	3.7525	4.2554	3.7525	2.4547	2.4373	2.8073	3.7412	4.2282	4.8983	5.0925	5.0925	4.8983	4.2282	3.7412	2.8073	2.4373	3.4153	3.8925	4.6106	5.3134	5.8599	6.1503	6.1503	5.8599	5.3134	4.6106	3.8925	3.4153
C2	1.4209		1.4209	2.4611	2.8419	2.4611	2.4547	1.4135	2.4547	3.7525	4.2554	3.7525	2.8073	2.4373	2.4373	2.8073	3.7412	4.2282	4.8983	5.0925	5.0925	4.8983	4.2282	3.7412	3.8925	3.4153	3.4153	3.8925	4.6106	5.3134	5.8599	6.1503	6.1503	5.8599	5.3134	4.6106
C3	2.4611	1.4209		1.4209	2.4611	2.8419	3.7525	2.4547	1.4135	2.4547	3.7525	4.2554	4.2282	3.7412	2.8073	2.4373	2.4373	2.8073	3.7412	4.2282	4.8983	5.0925	5.0925	4.8983	5.3134	4.6106	3.8925	3.4153	3.4153	3.8925	4.6106	5.3134	5.8599	6.1503	6.1503	5.8599
C4	2.8419	2.4611	1.4209		1.4209	2.4611	4.2554	3.7525	2.4547	1.4135	2.4547	3.7525	5.0925	4.8983	4.2282	3.7412	2.8073	2.4373	2.4373	2.8073	3.7412	4.2282	4.8983	5.0925	6.1503	5.8599	5.3134	4.6106	3.8925	3.4153	3.4153	3.8925	4.6106	5.3134	5.8599	6.1503
C5	2.4611	2.8419	2.4611	1.4209		1.4209	3.7525	4.2554	3.7525	2.4547	1.4135	2.4547	4.8983	5.0925	5.0925	4.8983	4.2282	3.7412	2.8073	2.4373	2.4373	2.8073	3.7412	4.2282	5.8599	6.1503	6.1503	5.8599	5.3134	4.6106	3.8925	3.4153	3.4153	3.8925	4.6106	5.3134
C6	1.4209	2.4611	2.8419	2.4611	1.4209		2.4547	3.7525	4.2554	3.7525	2.4547	1.4135	3.7412	4.2282	4.8983	5.0925	5.0925	4.8983	4.2282	3.7412	2.8073	2.4373	2.4373	2.8073	4.6106	5.3134	5.8599	6.1503	6.1503	5.8599	5.3134	4.6106	3.8925	3.4153	3.4153	3.8925
C7	1.4135	2.4547	3.7525	4.2554	3.7525	2.4547		2.8345	4.9095	5.6690	4.9095	2.8345	1.4180	2.4252	4.2522	5.0817	6.1663	6.4726	6.4726	6.1663	5.0817	4.2522	2.4252	1.4180	2.1602	3.4092	4.8789	6.1414	7.0638	7.5402	7.5402	7.0638	6.1414	4.8789	3.4092	2.1602
C8	2.4547	1.4135	2.4547	3.7525	4.2554	3.7525	2.8345		2.8345	4.9095	5.6690	4.9095	2.4252	1.4180	1.4180	2.4252	4.2522	5.0817	6.1663	6.4726	6.4726	6.1663	5.0817	4.2522	3.4092	2.1602	2.1602	3.4092	4.8789	6.1414	7.0638	7.5402	7.5402	7.0638	6.1414	4.8789
C9	3.7525	2.4547	1.4135	2.4547	3.7525	4.2554	4.9095	2.8345		2.8345	4.9095	5.6690	5.0817	4.2522	2.4252	1.4180	1.4180	2.4252	4.2522	5.0817	6.1663	6.4726	6.4726	6.1663	6.1414	4.8789	3.4092	2.1602	2.1602	3.4092	4.8789	6.1414	7.0638	7.5402	7.5402	7.0638
C10	4.2554	3.7525	2.4547	1.4135	2.4547	3.7525	5.6690	4.9095	2.8345		2.8345	4.9095	6.4726	6.1663	5.0817	4.2522	2.4252	1.4180	1.4180	2.4252	4.2522	5.0817	6.1663	6.4726	7.5402	7.0638	6.1414	4.8789	3.4092	2.1602	2.1602	3.4092	4.8789	6.1414	7.0638	7.5402
C11	3.7525	4.2554	3.7525	2.4547	1.4135	2.4547	4.9095	5.6690	4.9095	2.8345		2.8345	6.1663	6.4726	6.4726	6.1663	5.0817	4.2522	2.4252	1.4180	1.4180	2.4252	4.2522	5.0817	7.0638	7.5402	7.5402	7.0638	6.1414	4.8789	3.4092	2.1602	2.1602	3.4092	4.8789	6.1414
C12	2.4547	3.7525	4.2554	3.7525	2.4547	1.4135	2.8345	4.9095	5.6690	4.9095	2.8345		4.2522	5.0817	6.1663	6.4726	6.4726	6.1663	5.0817	4.2522	2.4252	1.4180	1.4180	2.4252	4.8789	6.1414	7.0638	7.5402	7.5402	7.0638	6.1414	4.8789	3.4092	2.1602	2.1602	3.4092
C13	2.4373	2.8073	4.2282	5.0925	4.8983	3.7412	1.4180	2.4252	5.0817	6.4726	6.1663	4.2522		1.3656	3.7307	4.8503	6.4618	7.0354	7.4614	7.3354	6.4618	5.6698	3.7307	2.4850	1.0852	2.1282	4.0699	5.8163	7.2132	8.1206	8.4918	8.2921	7.5316	6.2816	4.6106	2.7099
C14	2.8073	2.4373	3.7412	4.8983	5.0925	4.2282	2.4252	1.4180	4.2522	6.1663	6.4726	5.0817	1.3656		2.4850	3.7307	5.6698	6.4618	7.3354	7.4614	7.0354	6.4618	4.8503	3.7307	2.1282	1.0852	2.7099	4.6106	6.2816	7.5316	8.2921	8.4918	8.1206	7.2132	5.8163	4.0699
C15	3.7412	2.4373	2.8073	4.2282	5.0925	4.8983	4.2522	1.4180	2.4252	5.0817	6.4726	6.1663	3.7307	2.4850		1.3656	3.7307	4.8503	6.4618	7.0354	7.4614	7.3354	6.4618	5.6698	4.6106	2.7099	1.0852	2.1282	4.0699	5.8163	7.2132	8.1206	8.4918	8.2921	7.5316	6.2816
C16	4.2282	2.8073	2.4373	3.7412	4.8983	5.0925	5.0817	2.4252	1.4180	4.2522	6.1663	6.4726	4.8503	3.7307	1.3656		2.4850	3.7307	5.6698	6.4618	7.3354	7.4614	7.0354	6.4618	5.8163	4.0699	2.1282	1.0852	2.7099	4.6106	6.2816	7.5316	8.2921	8.4918	8.1206	7.2132
C17	4.8983	3.7412	2.4373	2.8073	4.2282	5.0925	6.1663	4.2522	1.4180	2.4252	5.0817	6.4726	6.4618	5.6698	3.7307	2.4850		1.3656	3.7307	4.8503	6.4618	7.0354	7.4614	7.3354	7.5316	6.2816	4.6106	2.7099	1.0852	2.1282	4.0699	5.8163	7.2132	8.1206	8.4918	8.2921
C18	5.0925	4.2282	2.8073	2.4373	3.7412	4.8983	6.4726	5.0817	2.4252	1.4180	4.2522	6.1663	7.0354	6.4618	4.8503	3.7307	1.3656		2.4850	3.7307	5.6698	6.4618	7.3354	7.4614	8.1206	7.2132	5.8163	4.0699	2.1282	1.0852	2.7099	4.6106	6.2816	7.5316	8.2921	8.4918
C19	5.0925	4.8983	3.7412	2.4373	2.8073	4.2282	6.4726	6.1663	4.2522	1.4180	2.4252	5.0817	7.4614	7.3354	6.4618	5.6698	3.7307	2.4850		1.3656	3.7307	4.8503	6.4618	7.0354	8.4918	8.2921	7.5316	6.2816	4.6106	2.7099	1.0852	2.1282	4.0699	5.8163	7.2132	8.1206
C20	4.8983	5.0925	4.2282	2.8073	2.4373	3.7412	6.1663	6.4726	5.0817	2.4252	1.4180	4.2522	7.3354	7.4614	7.0354	6.4618	4.8503	3.7307	1.3656		2.4850	3.7307	5.6698	6.4618	8.2921	8.4918	8.1206	7.2132	5.8163	4.0699	2.1282	1.0852	2.7099	4.6106	6.2816	7.5316
C21	4.2282	5.0925	4.8983	3.7412	2.4373	2.8073	5.0817	6.4726	6.1663	4.2522	1.4180	2.4252	6.4618	7.0354	7.4614	7.3354	6.4618	5.6698	3.7307	2.4850		1.3656	3.7307	4.8503	7.2132	8.1206	8.4918	8.2921	7.5316	6.2816	4.6106	2.7099	1.0852	2.1282	4.0699	5.8163
C22	3.7412	4.8983	5.0925	4.2282	2.8073	2.4373	4.2522	6.1663	6.4726	5.0817	2.4252	1.4180	5.6698	6.4618	7.3354	7.4614	7.0354	6.4618	4.8503	3.7307	1.3656		2.4850	3.7307	6.2816	7.5316	8.2921	8.4918	8.1206	7.2132	5.8163	4.0699	2.1282	1.0852	2.7099	4.6106
C23	2.8073	4.2282	5.0925	4.8983	3.7412	2.4373	2.4252	5.0817	6.4726	6.1663	4.2522	1.4180	3.7307	4.8503	6.4618	7.0354	7.4614	7.3354	6.4618	5.6698	3.7307	2.4850		1.3656	4.0699	5.8163	7.2132	8.1206	8.4918	8.2921	7.5316	6.2816	4.6106	2.7099	1.0852	2.1282
C24	2.4373	3.7412	4.8983	5.0925	4.2282	2.8073	1.4180	4.2522	6.1663	6.4726	5.0817	2.4252	2.4850	3.7307	5.6698	6.4618	7.3354	7.4614	7.0354	6.4618	4.8503	3.7307	1.3656		2.7099	4.6106	6.2816	7.5316	8.2921	8.4918	8.1206	7.2132	5.8163	4.0699	2.1282	1.0852
H25	3.4153	3.8925	5.3134	6.1503	5.8599	4.6106	2.1602	3.4092	6.1414	7.5402	7.0638	4.8789	1.0852	2.1282	4.6106	5.8163	7.5316	8.1206	8.4918	8.2921	7.2132	6.2816	4.0699	2.7099		2.4541	4.7672	6.7319	8.2570	9.2058	9.5343	9.2131	8.2570	6.7517	4.7672	2.4812
H26	3.8925	3.4153	4.6106	5.8599	6.1503	5.3134	3.4092	2.1602	4.8789	7.0638	7.5402	6.1414	2.1282	1.0852	2.7099	4.0699	6.2816	7.2132	8.2921	8.4918	8.1206	7.5316	5.8163	4.6106	2.4541		2.4812	4.7672	6.7517	8.2570	9.2131	9.5343	9.2058	8.2570	6.7319	4.7672
H27	4.6106	3.4153	3.8925	5.3134	6.1503	5.8599	4.8789	2.1602	3.4092	6.1414	7.5402	7.0638	4.0699	2.7099	1.0852	2.1282	4.6106	5.8163	7.5316	8.1206	8.4918	8.2921	7.2132	6.2816	4.7672	2.4812		2.4541	4.7672	6.7319	8.2570	9.2058	9.5343	9.2131	8.2570	6.7517
H28	5.3134	3.8925	3.4153	4.6106	5.8599	6.1503	6.1414	3.4092	2.1602	4.8789	7.0638	7.5402	5.8163	4.6106	2.1282	1.0852	2.7099	4.0699	6.2816	7.2132	8.2921	8.4918	8.1206	7.5316	6.7319	4.7672	2.4541		2.4812	4.7672	6.7517	8.2570	9.2131	9.5343	9.2058	8.2570
H29	5.8599	4.6106	3.4153	3.8925	5.3134	6.1503	7.0638	4.8789	2.1602	3.4092	6.1414	7.5402	7.2132	6.2816	4.0699	2.7099	1.0852	2.1282	4.6106	5.8163	7.5316	8.1206	8.4918	8.2921	8.2570	6.7517	4.7672	2.4812		2.4541	4.7672	6.7319	8.2570	9.2058	9.5343	9.2131
H30	6.1503	5.3134	3.8925	3.4153	4.6106	5.8599	7.5402	6.1414	3.4092	2.1602	4.8789	7.0638	8.1206	7.5316	5.8163	4.6106	2.1282	1.0852	2.7099	4.0699	6.2816	7.2132	8.2921	8.4918	9.2058	8.2570	6.7319	4.7672	2.4541		2.4812	4.7672	6.7517	8.2570	9.2131	9.5343
H31	6.1503	5.8599	4.6106	3.4153	3.8925	5.3134	7.5402	7.0638	4.8789	2.1602	3.4092	6.1414	8.4918	8.2921	7.2132	6.2816	4.0699	2.7099	1.0852	2.1282	4.6106	5.8163	7.5316	8.1206	9.5343	9.2131	8.2570	6.7517	4.7672	2.4812		2.4541	4.7672	6.7319	8.2570	9.2058
H32	5.8599	6.1503	5.3134	3.8925	3.4153	4.6106	7.0638	7.5402	6.1414	3.4092	2.1602	4.8789	8.2921	8.4918	8.1206	7.5316	5.8163	4.6106	2.1282	1.0852	2.7099	4.0699	6.2816	7.2132	9.2131	9.5343	9.2058	8.2570	6.7319	4.7672	2.4541		2.4812	4.7672	6.7517	8.2570
H33	5.3134	6.1503	5.8599	4.6106	3.4153	3.8925	6.1414	7.5402	7.0638	4.8789	2.1602	3.4092	7.5316	8.1206	8.4918	8.2921	7.2132	6.2816	4.0699	2.7099	1.0852	2.1282	4.6106	5.8163	8.2570	9.2058	9.5343	9.2131	8.2570	6.7517	4.7672	2.4812		2.4541	4.7672	6.7319
H34	4.6106	5.8599	6.1503	5.3134	3.8925	3.4153	4.8789	7.0638	7.5402	6.1414	3.4092	2.1602	6.2816	7.2132	8.2921	8.4918	8.1206	7.5316	5.8163	4.6106	2.1282	1.0852	2.7099	4.0699	6.7517	8.2570	9.2131	9.5343	9.2058	8.2570	6.7319	4.7672	2.4541		2.4812	4.7672
H35	3.8925	5.3134	6.1503	5.8599	4.6106	3.4153	3.4092	6.1414	7.5402	7.0638	4.8789	2.1602	4.6106	5.8163	7.5316	8.1206	8.4918	8.2921	7.2132	6.2816	4.0699	2.7099	1.0852	2.1282	4.7672	6.7319	8.2570	9.2058	9.5343	9.2131	8.2570	6.7517	4.7672	2.4812		2.4541
H36	3.4153	4.6106	5.8599	6.1503	5.3134	3.8925	2.1602	4.8789	7.0638	7.5402	6.1414	3.4092	2.7099	4.0699	6.2816	7.2132	8.2921	8.4918	8.1206	7.5316	5.8163	4.6106	2.1282	1.0852	2.4812	4.7672	6.7517	8.2570	9.2131	9.5343	9.2058	8.2570	6.7319	4.7672	2.4541

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	118.806		C1	C7	C24	118.806
C2	C1	C6	120.000		C2	C1	C7	120.000
C2	C3	C4	120.000		C2	C3	C9	120.000
C2	C8	C14	118.806		C2	C8	C15	118.806
C3	C2	C8	120.000		C3	C4	C5	120.000
C3	C4	C10	120.000		C3	C9	C16	118.806
C3	C9	C17	118.806		C4	C3	C9	120.000
C4	C5	C6	120.000		C4	C5	C11	120.000
C4	C10	C18	118.806		C4	C10	C19	118.806
C5	C4	C10	120.000		C5	C6	C12	120.000
C5	C11	C20	118.806		C5	C11	C21	118.806
C6	C1	C7	120.000		C6	C5	C11	120.000
C6	C12	C22	118.806		C6	C12	C23	118.806
C7	C13	C14	121.194		C7	C13	H25	118.704
C7	C24	C23	121.194		C7	C24	H36	118.704
C8	C14	C13	121.194		C8	C14	H26	118.704
C8	C15	C16	121.194		C8	C15	H27	118.704
C9	C16	C15	121.194		C9	C16	H28	118.704
C9	C17	C18	121.194		C9	C17	H29	118.704
C10	C18	C17	121.194		C10	C18	H30	118.704
C10	C19	C20	121.194		C10	C19	H31	118.704
C11	C20	C19	121.194		C11	C20	H32	118.704
C11	C21	C22	121.194		C11	C21	H33	118.704
C12	C22	C21	121.194		C12	C22	H34	118.704
C12	C23	C24	121.194		C12	C23	H35	118.704
C13	C7	C24	122.389		C13	C14	H26	120.101
C14	C8	C15	122.389		C14	C13	H25	120.101
C15	C16	H28	120.101		C16	C9	C17	122.389
C16	C15	H27	120.101		C17	C18	H30	120.101
C18	C10	C19	122.389		C18	C17	H29	120.101
C19	C20	H32	120.101		C20	C11	C21	122.389
C20	C19	H31	120.101		C21	C22	H34	120.101
C22	C12	C23	122.389		C22	C21	H33	120.101
C23	C24	H36	120.101		C24	C23	H35	120.101

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.009
2	C	-0.009
3	C	-0.009
4	C	-0.009
5	C	-0.009
6	C	-0.009
7	C	0.056
8	C	0.056
9	C	0.056
10	C	0.056
11	C	0.056
12	C	0.056
13	C	-0.220
14	C	-0.220
15	C	-0.220
16	C	-0.220
17	C	-0.220
18	C	-0.220
19	C	-0.220
20	C	-0.220
21	C	-0.220
22	C	-0.220
23	C	-0.220
24	C	-0.220
25	H	0.197
26	H	0.197
27	H	0.197
28	H	0.197
29	H	0.197
30	H	0.197
31	H	0.197
32	H	0.197
33	H	0.197
34	H	0.197
35	H	0.197
36	H	0.197

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -114.515 0.000 0.000 y 0.000 -114.515 0.000 z 0.000 0.000 -145.337

Traceless   x y z x 15.411 0.000 0.000 y 0.000 15.411 0.000 z 0.000 0.000 -30.822

Polar 3z2-r2 -61.644 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	54.561	0.000	0.000
y	0.000	54.561	0.000
z	0.000	0.000	12.813

<r²> (average value of r²) Ų

<r2>	1714.678
(<r2>)1/2	41.409