All results from a given calculation for C₂₄H₁₂ (Coronene)

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-916.411788
Energy at 298.15K	-916.424187
HF Energy	-916.411788
Nuclear repulsion energy	1837.354221

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 B1B95/3-21G

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	3238	3097	0.00
2	A1g	1660	1589	0.00
3	A1g	1396	1336	0.00
4	A1g	1278	1222	0.00
5	A1g	1057	1012	0.00
6	A1g	490	469	0.00
7	A1u	1000	956	0.00
8	A1u	550	526	0.00
9	A2g	3216	3077	0.00
10	A2g	1584	1515	0.00
11	A2g	1296	1240	0.00
12	A2g	967	925	0.00
13	A2g	657	629	0.00
14	A2u	896	857	226.03
15	A2u	553	529	46.62
16	A2u	123	118	9.62
17	B1g	790	756	0.00
18	B1g	168	161	0.00
19	B1u	3218	3078	0.00
20	B1u	1595	1526	0.00
21	B1u	1480	1416	0.00
22	B1u	1211	1158	0.00
23	B1u	695	665	0.00
24	B1u	573	548	0.00
25	B2g	1027	982	0.00
26	B2g	829	793	0.00
27	B2g	655	626	0.00
28	B2g	228	218	0.00
29	B2u	3235	3095	0.00
30	B2u	1531	1465	0.00
31	B2u	1385	1325	0.00
32	B2u	1222	1169	0.00
33	B2u	1199	1147	0.00
34	B2u	492	471	0.00
35	E1g	1008	965	0.00
35	E1g	1008	965	0.00
36	E1g	875	837	0.00
36	E1g	875	837	0.00
37	E1g	680	651	0.00
37	E1g	680	651	0.00
38	E1g	461	441	0.00
38	E1g	461	441	0.00
39	E1g	295	282	0.00
39	E1g	295	282	0.00
40	E1u	3237	3097	60.38
40	E1u	3237	3097	60.38
41	E1u	3217	3078	3.05
41	E1u	3217	3078	3.05
42	E1u	1668	1596	16.85
42	E1u	1668	1596	16.82
43	E1u	1552	1485	2.07
43	E1u	1552	1485	2.06
44	E1u	1440	1378	0.51
44	E1u	1440	1378	0.51
45	E1u	1362	1303	28.22
45	E1u	1362	1303	28.21
46	E1u	1263	1208	1.08
46	E1u	1263	1208	1.07
47	E1u	1188	1137	9.04
47	E1u	1188	1137	9.05
48	E1u	836	800	0.14
48	E1u	836	800	0.15
49	E1u	802	767	6.37
49	E1u	802	767	6.37
50	E1u	390	373	2.86
50	E1u	390	373	2.86
51	E2g	3236	3096	0.00
51	E2g	3236	3096	0.00
52	E2g	3218	3078	0.00
52	E2g	3218	3078	0.00
53	E2g	1662	1590	0.00
53	E2g	1662	1590	0.00
54	E2g	1502	1437	0.00
54	E2g	1502	1437	0.00
55	E2g	1476	1412	0.00
55	E2g	1476	1412	0.00
56	E2g	1445	1382	0.00
56	E2g	1445	1382	0.00
57	E2g	1270	1215	0.00
57	E2g	1270	1215	0.00
58	E2g	1219	1167	0.00
58	E2g	1219	1167	0.00
59	E2g	1024	979	0.00
59	E2g	1024	979	0.00
60	E2g	705	675	0.00
60	E2g	705	675	0.00
61	E2g	504	482	0.00
61	E2g	504	482	0.00
62	E2g	378	361	0.00
62	E2g	378	361	0.00
63	E2u	1021	976	0.00
63	E2u	1021	976	0.00
64	E2u	836	800	0.00
64	E2u	836	800	0.00
65	E2u	781	747	0.00
65	E2u	781	747	0.00
66	E2u	548	524	0.00
66	E2u	548	524	0.00
67	E2u	304	291	0.00
67	E2u	304	291	0.00
68	E2u	90	86	0.00
68	E2u	90	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 62237.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 59542.3 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 B1B95/3-21G

A	B	C
0.01121	0.01121	0.00560

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

Geometric Data calculated at B1B95/3-21G

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.422	0.000
C2	1.232	0.711	0.000
C3	1.232	-0.711	0.000
C4	0.000	-1.422	0.000
C5	-1.232	-0.711	0.000
C6	-1.232	0.711	0.000
C7	0.000	2.836	0.000
C8	2.456	1.418	0.000
C9	2.456	-1.418	0.000
C10	0.000	-2.836	0.000
C11	-2.456	-1.418	0.000
C12	-2.456	1.418	0.000
C13	1.244	3.521	0.000
C14	2.427	2.838	0.000
C15	3.671	0.683	0.000
C16	3.671	-0.683	0.000
C17	2.427	-2.838	0.000
C18	1.244	-3.521	0.000
C19	-1.244	-3.521	0.000
C20	-2.427	-2.838	0.000
C21	-3.671	-0.683	0.000
C22	-3.671	0.683	0.000
C23	-2.427	2.838	0.000
C24	-1.244	3.521	0.000
H25	1.237	4.604	0.000
H26	3.369	3.373	0.000
H27	4.605	1.231	0.000
H28	4.605	-1.231	0.000
H29	3.369	-3.373	0.000
H30	1.237	-4.604	0.000
H31	-1.237	-4.604	0.000
H32	-3.369	-3.373	0.000
H33	-4.605	-1.231	0.000
H34	-4.605	1.231	0.000
H35	-3.369	3.373	0.000
H36	-1.237	4.604	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		1.4223	2.4635	2.8446	2.4635	1.4223	1.4133	2.4557	3.7546	4.2579	3.7546	2.4557	2.4398	2.8100	3.7451	4.2323	4.9033	5.0976	5.0976	4.9033	4.2323	3.7451	2.8100	2.4398	3.4133	3.8926	4.6093	5.3149	5.8601	6.1517	6.1517	5.8601	5.3149	4.6093	3.8926	3.4133
C2	1.4223		1.4223	2.4635	2.8446	2.4635	2.4557	1.4133	2.4557	3.7546	4.2579	3.7546	2.8100	2.4398	2.4398	2.8100	3.7451	4.2323	4.9033	5.0976	5.0976	4.9033	4.2323	3.7451	3.8926	3.4133	3.4133	3.8926	4.6093	5.3149	5.8601	6.1517	6.1517	5.8601	5.3149	4.6093
C3	2.4635	1.4223		1.4223	2.4635	2.8446	3.7546	2.4557	1.4133	2.4557	3.7546	4.2579	4.2323	3.7451	2.8100	2.4398	2.4398	2.8100	3.7451	4.2323	4.9033	5.0976	5.0976	4.9033	5.3149	4.6093	3.8926	3.4133	3.4133	3.8926	4.6093	5.3149	5.8601	6.1517	6.1517	5.8601
C4	2.8446	2.4635	1.4223		1.4223	2.4635	4.2579	3.7546	2.4557	1.4133	2.4557	3.7546	5.0976	4.9033	4.2323	3.7451	2.8100	2.4398	2.4398	2.8100	3.7451	4.2323	4.9033	5.0976	6.1517	5.8601	5.3149	4.6093	3.8926	3.4133	3.4133	3.8926	4.6093	5.3149	5.8601	6.1517
C5	2.4635	2.8446	2.4635	1.4223		1.4223	3.7546	4.2579	3.7546	2.4557	1.4133	2.4557	4.9033	5.0976	5.0976	4.9033	4.2323	3.7451	2.8100	2.4398	2.4398	2.8100	3.7451	4.2323	5.8601	6.1517	6.1517	5.8601	5.3149	4.6093	3.8926	3.4133	3.4133	3.8926	4.6093	5.3149
C6	1.4223	2.4635	2.8446	2.4635	1.4223		2.4557	3.7546	4.2579	3.7546	2.4557	1.4133	3.7451	4.2323	4.9033	5.0976	5.0976	4.9033	4.2323	3.7451	2.8100	2.4398	2.4398	2.8100	4.6093	5.3149	5.8601	6.1517	6.1517	5.8601	5.3149	4.6093	3.8926	3.4133	3.4133	3.8926
C7	1.4133	2.4557	3.7546	4.2579	3.7546	2.4557		2.8356	4.9115	5.6713	4.9115	2.8356	1.4205	2.4273	4.2559	5.0854	6.1710	6.4773	6.4773	6.1710	5.0854	4.2559	2.4273	1.4205	2.1577	3.4113	4.8768	6.1438	7.0635	7.5415	7.5415	7.0635	6.1438	4.8768	3.4113	2.1577
C8	2.4557	1.4133	2.4557	3.7546	4.2579	3.7546	2.8356		2.8356	4.9115	5.6713	4.9115	2.4273	1.4205	1.4205	2.4273	4.2559	5.0854	6.1710	6.4773	6.4773	6.1710	5.0854	4.2559	3.4113	2.1577	2.1577	3.4113	4.8768	6.1438	7.0635	7.5415	7.5415	7.0635	6.1438	4.8768
C9	3.7546	2.4557	1.4133	2.4557	3.7546	4.2579	4.9115	2.8356		2.8356	4.9115	5.6713	5.0854	4.2559	2.4273	1.4205	1.4205	2.4273	4.2559	5.0854	6.1710	6.4773	6.4773	6.1710	6.1438	4.8768	3.4113	2.1577	2.1577	3.4113	4.8768	6.1438	7.0635	7.5415	7.5415	7.0635
C10	4.2579	3.7546	2.4557	1.4133	2.4557	3.7546	5.6713	4.9115	2.8356		2.8356	4.9115	6.4773	6.1710	5.0854	4.2559	2.4273	1.4205	1.4205	2.4273	4.2559	5.0854	6.1710	6.4773	7.5415	7.0635	6.1438	4.8768	3.4113	2.1577	2.1577	3.4113	4.8768	6.1438	7.0635	7.5415
C11	3.7546	4.2579	3.7546	2.4557	1.4133	2.4557	4.9115	5.6713	4.9115	2.8356		2.8356	6.1710	6.4773	6.4773	6.1710	5.0854	4.2559	2.4273	1.4205	1.4205	2.4273	4.2559	5.0854	7.0635	7.5415	7.5415	7.0635	6.1438	4.8768	3.4113	2.1577	2.1577	3.4113	4.8768	6.1438
C12	2.4557	3.7546	4.2579	3.7546	2.4557	1.4133	2.8356	4.9115	5.6713	4.9115	2.8356		4.2559	5.0854	6.1710	6.4773	6.4773	6.1710	5.0854	4.2559	2.4273	1.4205	1.4205	2.4273	4.8768	6.1438	7.0635	7.5415	7.5415	7.0635	6.1438	4.8768	3.4113	2.1577	2.1577	3.4113
C13	2.4398	2.8100	4.2323	5.0976	4.9033	3.7451	1.4205	2.4273	5.0854	6.4773	6.1710	4.2559		1.3662	3.7344	4.8546	6.4682	7.0422	7.4689	7.3428	6.4682	5.6760	3.7344	2.4883	1.0827	2.1298	4.0672	5.8206	7.2139	8.1249	8.4952	8.2948	7.5364	6.2817	4.6152	2.7067
C14	2.8100	2.4398	3.7451	4.9033	5.0976	4.2323	2.4273	1.4205	4.2559	6.1710	6.4773	5.0854	1.3662		2.4883	3.7344	5.6760	6.4682	7.3428	7.4689	7.0422	6.4682	4.8546	3.7344	2.1297	1.0827	2.7067	4.6152	6.2817	7.5364	8.2948	8.4952	8.1249	7.2139	5.8206	4.0672
C15	3.7451	2.4398	2.8100	4.2323	5.0976	4.9033	4.2559	1.4205	2.4273	5.0854	6.4773	6.1710	3.7344	2.4883		1.3662	3.7344	4.8546	6.4682	7.0422	7.4689	7.3428	6.4682	5.6760	4.6152	2.7067	1.0827	2.1297	4.0672	5.8206	7.2139	8.1249	8.4952	8.2948	7.5364	6.2817
C16	4.2323	2.8100	2.4398	3.7451	4.9033	5.0976	5.0854	2.4273	1.4205	4.2559	6.1710	6.4773	4.8546	3.7344	1.3662		2.4883	3.7344	5.6760	6.4682	7.3428	7.4689	7.0422	6.4682	5.8206	4.0672	2.1297	1.0827	2.7067	4.6152	6.2817	7.5364	8.2948	8.4952	8.1249	7.2139
C17	4.9033	3.7451	2.4398	2.8100	4.2323	5.0976	6.1710	4.2559	1.4205	2.4273	5.0854	6.4773	6.4682	5.6760	3.7344	2.4883		1.3662	3.7344	4.8546	6.4682	7.0422	7.4689	7.3428	7.5364	6.2817	4.6152	2.7067	1.0827	2.1297	4.0672	5.8206	7.2139	8.1249	8.4952	8.2948
C18	5.0976	4.2323	2.8100	2.4398	3.7451	4.9033	6.4773	5.0854	2.4273	1.4205	4.2559	6.1710	7.0422	6.4682	4.8546	3.7344	1.3662		2.4883	3.7344	5.6760	6.4682	7.3428	7.4689	8.1249	7.2139	5.8206	4.0672	2.1298	1.0827	2.7067	4.6152	6.2817	7.5364	8.2948	8.4952
C19	5.0976	4.9033	3.7451	2.4398	2.8100	4.2323	6.4773	6.1710	4.2559	1.4205	2.4273	5.0854	7.4689	7.3428	6.4682	5.6760	3.7344	2.4883		1.3662	3.7344	4.8546	6.4682	7.0422	8.4952	8.2948	7.5364	6.2817	4.6152	2.7067	1.0827	2.1298	4.0672	5.8206	7.2139	8.1249
C20	4.9033	5.0976	4.2323	2.8100	2.4398	3.7451	6.1710	6.4773	5.0854	2.4273	1.4205	4.2559	7.3428	7.4689	7.0422	6.4682	4.8546	3.7344	1.3662		2.4883	3.7344	5.6760	6.4682	8.2948	8.4952	8.1249	7.2139	5.8206	4.0672	2.1297	1.0827	2.7067	4.6152	6.2817	7.5364
C21	4.2323	5.0976	4.9033	3.7451	2.4398	2.8100	5.0854	6.4773	6.1710	4.2559	1.4205	2.4273	6.4682	7.0422	7.4689	7.3428	6.4682	5.6760	3.7344	2.4883		1.3662	3.7344	4.8546	7.2139	8.1249	8.4952	8.2948	7.5364	6.2817	4.6152	2.7067	1.0827	2.1297	4.0672	5.8206
C22	3.7451	4.9033	5.0976	4.2323	2.8100	2.4398	4.2559	6.1710	6.4773	5.0854	2.4273	1.4205	5.6760	6.4682	7.3428	7.4689	7.0422	6.4682	4.8546	3.7344	1.3662		2.4883	3.7344	6.2817	7.5364	8.2948	8.4952	8.1249	7.2139	5.8206	4.0672	2.1297	1.0827	2.7067	4.6152
C23	2.8100	4.2323	5.0976	4.9033	3.7451	2.4398	2.4273	5.0854	6.4773	6.1710	4.2559	1.4205	3.7344	4.8546	6.4682	7.0422	7.4689	7.3428	6.4682	5.6760	3.7344	2.4883		1.3662	4.0672	5.8206	7.2139	8.1249	8.4952	8.2948	7.5364	6.2817	4.6152	2.7067	1.0827	2.1297
C24	2.4398	3.7451	4.9033	5.0976	4.2323	2.8100	1.4205	4.2559	6.1710	6.4773	5.0854	2.4273	2.4883	3.7344	5.6760	6.4682	7.3428	7.4689	7.0422	6.4682	4.8546	3.7344	1.3662		2.7067	4.6152	6.2817	7.5364	8.2948	8.4952	8.1249	7.2139	5.8206	4.0672	2.1298	1.0827
H25	3.4133	3.8926	5.3149	6.1517	5.8601	4.6093	2.1577	3.4113	6.1438	7.5415	7.0635	4.8768	1.0827	2.1297	4.6152	5.8206	7.5364	8.1249	8.4952	8.2948	7.2139	6.2817	4.0672	2.7067		2.4620	4.7670	6.7374	8.2566	9.2076	9.5339	9.2106	8.2566	6.7456	4.7670	2.4732
H26	3.8926	3.4133	4.6093	5.8601	6.1517	5.3149	3.4113	2.1577	4.8768	7.0635	7.5415	6.1438	2.1298	1.0827	2.7067	4.0672	6.2817	7.2139	8.2948	8.4952	8.1249	7.5364	5.8206	4.6152	2.4620		2.4732	4.7670	6.7456	8.2566	9.2106	9.5339	9.2076	8.2566	6.7374	4.7670
H27	4.6093	3.4133	3.8926	5.3149	6.1517	5.8601	4.8768	2.1577	3.4113	6.1438	7.5415	7.0635	4.0672	2.7067	1.0827	2.1297	4.6152	5.8206	7.5364	8.1249	8.4952	8.2948	7.2139	6.2817	4.7670	2.4732		2.4620	4.7670	6.7374	8.2566	9.2076	9.5339	9.2106	8.2566	6.7456
H28	5.3149	3.8926	3.4133	4.6093	5.8601	6.1517	6.1438	3.4113	2.1577	4.8768	7.0635	7.5415	5.8206	4.6152	2.1297	1.0827	2.7067	4.0672	6.2817	7.2139	8.2948	8.4952	8.1249	7.5364	6.7374	4.7670	2.4620		2.4732	4.7670	6.7456	8.2566	9.2106	9.5339	9.2076	8.2566
H29	5.8601	4.6093	3.4133	3.8926	5.3149	6.1517	7.0635	4.8768	2.1577	3.4113	6.1438	7.5415	7.2139	6.2817	4.0672	2.7067	1.0827	2.1298	4.6152	5.8206	7.5364	8.1249	8.4952	8.2948	8.2566	6.7456	4.7670	2.4732		2.4620	4.7670	6.7374	8.2566	9.2076	9.5339	9.2106
H30	6.1517	5.3149	3.8926	3.4133	4.6093	5.8601	7.5415	6.1438	3.4113	2.1577	4.8768	7.0635	8.1249	7.5364	5.8206	4.6152	2.1297	1.0827	2.7067	4.0672	6.2817	7.2139	8.2948	8.4952	9.2076	8.2566	6.7374	4.7670	2.4620		2.4732	4.7670	6.7456	8.2566	9.2106	9.5339
H31	6.1517	5.8601	4.6093	3.4133	3.8926	5.3149	7.5415	7.0635	4.8768	2.1577	3.4113	6.1438	8.4952	8.2948	7.2139	6.2817	4.0672	2.7067	1.0827	2.1297	4.6152	5.8206	7.5364	8.1249	9.5339	9.2106	8.2566	6.7456	4.7670	2.4732		2.4620	4.7670	6.7374	8.2566	9.2076
H32	5.8601	6.1517	5.3149	3.8926	3.4133	4.6093	7.0635	7.5415	6.1438	3.4113	2.1577	4.8768	8.2948	8.4952	8.1249	7.5364	5.8206	4.6152	2.1298	1.0827	2.7067	4.0672	6.2817	7.2139	9.2106	9.5339	9.2076	8.2566	6.7374	4.7670	2.4620		2.4732	4.7670	6.7456	8.2566
H33	5.3149	6.1517	5.8601	4.6093	3.4133	3.8926	6.1438	7.5415	7.0635	4.8768	2.1577	3.4113	7.5364	8.1249	8.4952	8.2948	7.2139	6.2817	4.0672	2.7067	1.0827	2.1297	4.6152	5.8206	8.2566	9.2076	9.5339	9.2106	8.2566	6.7456	4.7670	2.4732		2.4620	4.7670	6.7374
H34	4.6093	5.8601	6.1517	5.3149	3.8926	3.4133	4.8768	7.0635	7.5415	6.1438	3.4113	2.1577	6.2817	7.2139	8.2948	8.4952	8.1249	7.5364	5.8206	4.6152	2.1297	1.0827	2.7067	4.0672	6.7456	8.2566	9.2106	9.5339	9.2076	8.2566	6.7374	4.7670	2.4620		2.4732	4.7670
H35	3.8926	5.3149	6.1517	5.8601	4.6093	3.4133	3.4113	6.1438	7.5415	7.0635	4.8768	2.1577	4.6152	5.8206	7.5364	8.1249	8.4952	8.2948	7.2139	6.2817	4.0672	2.7067	1.0827	2.1298	4.7670	6.7374	8.2566	9.2076	9.5339	9.2106	8.2566	6.7456	4.7670	2.4732		2.4620
H36	3.4133	4.6093	5.8601	6.1517	5.3149	3.8926	2.1577	4.8768	7.0635	7.5415	6.1438	3.4113	2.7067	4.0672	6.2817	7.2139	8.2948	8.4952	8.1249	7.5364	5.8206	4.6152	2.1297	1.0827	2.4732	4.7670	6.7456	8.2566	9.2106	9.5339	9.2076	8.2566	6.7374	4.7670	2.4620

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	118.853		C1	C7	C24	118.853
C2	C1	C6	120.000		C2	C1	C7	120.000
C2	C3	C4	120.000		C2	C3	C9	120.000
C2	C8	C14	118.853		C2	C8	C15	118.853
C3	C2	C8	120.000		C3	C4	C5	120.000
C3	C4	C10	120.000		C3	C9	C16	118.853
C3	C9	C17	118.853		C4	C3	C9	120.000
C4	C5	C6	120.000		C4	C5	C11	120.000
C4	C10	C18	118.853		C4	C10	C19	118.853
C5	C4	C10	120.000		C5	C6	C12	120.000
C5	C11	C20	118.853		C5	C11	C21	118.853
C6	C1	C7	120.000		C6	C5	C11	120.000
C6	C12	C22	118.853		C6	C12	C23	118.853
C7	C13	C14	121.147		C7	C13	H25	118.453
C7	C24	C23	121.147		C7	C24	H36	118.453
C8	C14	C13	121.147		C8	C14	H26	118.453
C8	C15	C16	121.147		C8	C15	H27	118.453
C9	C16	C15	121.147		C9	C16	H28	118.453
C9	C17	C18	121.147		C9	C17	H29	118.453
C10	C18	C17	121.147		C10	C18	H30	118.453
C10	C19	C20	121.147		C10	C19	H31	118.453
C11	C20	C19	121.147		C11	C20	H32	118.453
C11	C21	C22	121.147		C11	C21	H33	118.453
C12	C22	C21	121.147		C12	C22	H34	118.453
C12	C23	C24	121.147		C12	C23	H35	118.453
C13	C7	C24	122.294		C13	C14	H26	120.400
C14	C8	C15	122.294		C14	C13	H25	120.400
C15	C16	H28	120.400		C16	C9	C17	122.294
C16	C15	H27	120.400		C17	C18	H30	120.400
C18	C10	C19	122.294		C18	C17	H29	120.400
C19	C20	H32	120.400		C20	C11	C21	122.294
C20	C19	H31	120.400		C21	C22	H34	120.400
C22	C12	C23	122.294		C22	C21	H33	120.400
C23	C24	H36	120.400		C24	C23	H35	120.400

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.012
2	C	-0.012
3	C	-0.012
4	C	-0.012
5	C	-0.012
6	C	-0.012
7	C	-0.036
8	C	-0.036
9	C	-0.036
10	C	-0.036
11	C	-0.036
12	C	-0.036
13	C	-0.190
14	C	-0.190
15	C	-0.190
16	C	-0.190
17	C	-0.190
18	C	-0.190
19	C	-0.190
20	C	-0.190
21	C	-0.190
22	C	-0.190
23	C	-0.190
24	C	-0.190
25	H	0.214
26	H	0.214
27	H	0.214
28	H	0.214
29	H	0.214
30	H	0.214
31	H	0.214
32	H	0.214
33	H	0.214
34	H	0.214
35	H	0.214
36	H	0.214

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -111.783 0.000 0.000 y 0.000 -111.783 0.000 z 0.000 0.000 -148.245

Traceless   x y z x 18.231 0.000 0.000 y 0.000 18.231 0.000 z 0.000 0.000 -36.462

Polar 3z2-r2 -72.924 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	50.860	0.000	0.000
y	0.000	50.862	0.000
z	0.000	0.000	7.604

<r²> (average value of r²) Ų

<r2>	1716.502
(<r2>)1/2	41.431