All results from a given calculation for C₂₄H₁₂ (Coronene)

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-920.910929
Energy at 298.15K	-920.922303
HF Energy	-920.910929
Nuclear repulsion energy	1825.605165

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/6-311G*

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	3111	3078	0.00
2	A1g	1598	1582	0.00
3	A1g	1364	1350	0.00
4	A1g	1216	1204	0.00
5	A1g	1026	1015	0.00
6	A1g	477	472	0.00
7	A1u	894	885	0.00
8	A1u	511	506	0.00
9	A2g	3089	3057	0.00
10	A2g	1540	1524	0.00
11	A2g	1222	1209	0.00
12	A2g	910	901	0.00
13	A2g	621	615	0.00
14	A2u	835	826	165.00
15	A2u	542	536	37.07
16	A2u	124	122	7.15
17	B1g	738	730	0.00
18	B1g	159	157	0.00
19	B1u	3092	3059	0.00
20	B1u	1541	1525	0.00
21	B1u	1404	1390	0.00
22	B1u	1149	1137	0.00
23	B1u	666	659	0.00
24	B1u	547	542	0.00
25	B2g	919	910	0.00
26	B2g	730	722	0.00
27	B2g	574	568	0.00
28	B2g	218	216	0.00
29	B2u	3107	3075	0.00
30	B2u	1491	1475	0.00
31	B2u	1364	1350	0.00
32	B2u	1216	1204	0.00
33	B2u	1138	1126	0.00
34	B2u	466	462	0.00
35	E1g	901	891	0.00
35	E1g	901	891	0.00
36	E1g	814	806	0.00
36	E1g	814	806	0.00
37	E1g	644	637	0.00
37	E1g	644	637	0.00
38	E1g	438	434	0.00
38	E1g	438	434	0.00
39	E1g	286	283	0.00
39	E1g	286	283	0.00
40	E1u	3109	3077	134.27
40	E1u	3109	3077	134.26
41	E1u	3090	3058	10.20
41	E1u	3090	3058	10.21
42	E1u	1614	1597	11.00
42	E1u	1614	1597	11.01
43	E1u	1498	1483	2.41
43	E1u	1498	1483	2.42
44	E1u	1408	1393	1.04
44	E1u	1408	1393	1.04
45	E1u	1306	1293	24.88
45	E1u	1306	1293	24.88
46	E1u	1209	1197	0.40
46	E1u	1209	1197	0.40
47	E1u	1127	1115	11.61
47	E1u	1127	1115	11.61
48	E1u	805	797	0.00
48	E1u	805	797	0.00
49	E1u	761	753	4.68
49	E1u	761	753	4.68
50	E1u	375	371	3.60
50	E1u	375	371	3.60
51	E2g	3108	3075	0.00
51	E2g	3108	3075	0.00
52	E2g	3091	3059	0.00
52	E2g	3091	3059	0.00
53	E2g	1613	1596	0.00
53	E2g	1613	1596	0.00
54	E2g	1449	1434	0.00
54	E2g	1449	1434	0.00
55	E2g	1444	1429	0.00
55	E2g	1444	1429	0.00
56	E2g	1393	1379	0.00
56	E2g	1393	1379	0.00
57	E2g	1231	1218	0.00
57	E2g	1231	1218	0.00
58	E2g	1149	1137	0.00
58	E2g	1149	1137	0.00
59	E2g	985	974	0.00
59	E2g	985	974	0.00
60	E2g	674	667	0.00
60	E2g	674	667	0.00
61	E2g	482	477	0.00
61	E2g	482	477	0.00
62	E2g	360	356	0.00
62	E2g	360	356	0.00
63	E2u	911	902	0.00
63	E2u	911	902	0.00
64	E2u	776	768	0.00
64	E2u	776	768	0.00
65	E2u	736	728	0.00
65	E2u	736	728	0.00
66	E2u	528	522	0.00
66	E2u	528	522	0.00
67	E2u	290	287	0.00
67	E2u	290	287	0.00
68	E2u	85	84	0.00
68	E2u	85	84	0.00

Unscaled Zero Point Vibrational Energy (zpe) 59485.7 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 58867.0 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/6-311G*

A	B	C
0.01107	0.01107	0.00553

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.429	0.000
C2	1.238	0.715	0.000
C3	1.238	-0.715	0.000
C4	0.000	-1.429	0.000
C5	-1.238	-0.715	0.000
C6	-1.238	0.715	0.000
C7	0.000	2.857	0.000
C8	2.474	1.429	0.000
C9	2.474	-1.429	0.000
C10	0.000	-2.857	0.000
C11	-2.474	-1.429	0.000
C12	-2.474	1.429	0.000
C13	1.250	3.543	0.000
C14	2.443	2.854	0.000
C15	3.693	0.689	0.000
C16	3.693	-0.689	0.000
C17	2.443	-2.854	0.000
C18	1.250	-3.543	0.000
C19	-1.250	-3.543	0.000
C20	-2.443	-2.854	0.000
C21	-3.693	-0.689	0.000
C22	-3.693	0.689	0.000
C23	-2.443	2.854	0.000
C24	-1.250	3.543	0.000
H25	1.248	4.637	0.000
H26	3.392	3.399	0.000
H27	4.640	1.238	0.000
H28	4.640	-1.238	0.000
H29	3.392	-3.399	0.000
H30	1.248	-4.637	0.000
H31	-1.248	-4.637	0.000
H32	-3.392	-3.399	0.000
H33	-4.640	-1.238	0.000
H34	-4.640	1.238	0.000
H35	-3.392	3.399	0.000
H36	-1.248	4.637	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		1.4292	2.4754	2.8584	2.4754	1.4292	1.4279	2.4744	3.7801	4.2863	3.7801	2.4744	2.4552	2.8279	3.7662	4.2571	4.9306	5.1264	5.1264	4.9306	4.2571	3.7662	2.8279	2.4552	3.4421	3.9226	4.6438	5.3518	5.9008	6.1934	6.1934	5.9008	5.3518	4.6438	3.9226	3.4421
C2	1.4292		1.4292	2.4754	2.8584	2.4754	2.4744	1.4279	2.4744	3.7801	4.2863	3.7801	2.8279	2.4552	2.4552	2.8279	3.7662	4.2571	4.9306	5.1264	5.1264	4.9306	4.2571	3.7662	3.9226	3.4421	3.4421	3.9226	4.6438	5.3518	5.9008	6.1934	6.1934	5.9008	5.3518	4.6438
C3	2.4754	1.4292		1.4292	2.4754	2.8584	3.7801	2.4744	1.4279	2.4744	3.7801	4.2863	4.2571	3.7662	2.8279	2.4552	2.4552	2.8279	3.7662	4.2571	4.9306	5.1264	5.1264	4.9306	5.3518	4.6438	3.9226	3.4421	3.4421	3.9226	4.6438	5.3518	5.9008	6.1934	6.1934	5.9008
C4	2.8584	2.4754	1.4292		1.4292	2.4754	4.2863	3.7801	2.4744	1.4279	2.4744	3.7801	5.1264	4.9306	4.2571	3.7662	2.8279	2.4552	2.4552	2.8279	3.7662	4.2571	4.9306	5.1264	6.1934	5.9008	5.3518	4.6438	3.9226	3.4421	3.4421	3.9226	4.6438	5.3518	5.9008	6.1934
C5	2.4754	2.8584	2.4754	1.4292		1.4292	3.7801	4.2863	3.7801	2.4744	1.4279	2.4744	4.9306	5.1264	5.1264	4.9306	4.2571	3.7662	2.8279	2.4552	2.4552	2.8279	3.7662	4.2571	5.9008	6.1934	6.1934	5.9008	5.3518	4.6438	3.9226	3.4421	3.4421	3.9226	4.6438	5.3518
C6	1.4292	2.4754	2.8584	2.4754	1.4292		2.4744	3.7801	4.2863	3.7801	2.4744	1.4279	3.7662	4.2571	4.9306	5.1264	5.1264	4.9306	4.2571	3.7662	2.8279	2.4552	2.4552	2.8279	4.6438	5.3518	5.9008	6.1934	6.1934	5.9008	5.3518	4.6438	3.9226	3.4421	3.4421	3.9226
C7	1.4279	2.4744	3.7801	4.2863	3.7801	2.4744		2.8571	4.9487	5.7143	4.9487	2.8571	1.4253	2.4430	4.2823	5.1197	6.2113	6.5205	6.5205	6.2113	5.1197	4.2823	2.4430	1.4253	2.1739	3.4350	4.9143	6.1885	7.1168	7.5975	7.5975	7.1168	6.1885	4.9143	3.4350	2.1739
C8	2.4744	1.4279	2.4744	3.7801	4.2863	3.7801	2.8571		2.8571	4.9487	5.7143	4.9487	2.4430	1.4253	1.4253	2.4430	4.2823	5.1197	6.2113	6.5205	6.5205	6.2113	5.1197	4.2823	3.4350	2.1739	2.1739	3.4350	4.9143	6.1885	7.1168	7.5975	7.5975	7.1168	6.1885	4.9143
C9	3.7801	2.4744	1.4279	2.4744	3.7801	4.2863	4.9487	2.8571		2.8571	4.9487	5.7143	5.1197	4.2823	2.4430	1.4253	1.4253	2.4430	4.2823	5.1197	6.2113	6.5205	6.5205	6.2113	6.1885	4.9143	3.4350	2.1739	2.1739	3.4350	4.9143	6.1885	7.1168	7.5975	7.5975	7.1168
C10	4.2863	3.7801	2.4744	1.4279	2.4744	3.7801	5.7143	4.9487	2.8571		2.8571	4.9487	6.5205	6.2113	5.1197	4.2823	2.4430	1.4253	1.4253	2.4430	4.2823	5.1197	6.2113	6.5205	7.5975	7.1168	6.1885	4.9143	3.4350	2.1739	2.1739	3.4350	4.9143	6.1885	7.1168	7.5975
C11	3.7801	4.2863	3.7801	2.4744	1.4279	2.4744	4.9487	5.7143	4.9487	2.8571		2.8571	6.2113	6.5205	6.5205	6.2113	5.1197	4.2823	2.4430	1.4253	1.4253	2.4430	4.2823	5.1197	7.1168	7.5975	7.5975	7.1168	6.1885	4.9143	3.4350	2.1739	2.1739	3.4350	4.9143	6.1885
C12	2.4744	3.7801	4.2863	3.7801	2.4744	1.4279	2.8571	4.9487	5.7143	4.9487	2.8571		4.2823	5.1197	6.2113	6.5205	6.5205	6.2113	5.1197	4.2823	2.4430	1.4253	1.4253	2.4430	4.9143	6.1885	7.1168	7.5975	7.5975	7.1168	6.1885	4.9143	3.4350	2.1739	2.1739	3.4350
C13	2.4552	2.8279	4.2571	5.1264	4.9306	3.7662	1.4253	2.4430	5.1197	6.5205	6.2113	4.2823		1.3779	3.7565	4.8861	6.5064	7.0850	7.5130	7.3856	6.5064	5.7071	3.7565	2.4995	1.0947	2.1470	4.0993	5.8605	7.2648	8.1797	8.5525	8.3507	7.5855	6.3245	4.6439	2.7270
C14	2.8279	2.4552	3.7662	4.9306	5.1264	4.2571	2.4430	1.4253	4.2823	6.2113	6.5205	5.1197	1.3779		2.4995	3.7565	5.7071	6.5064	7.3856	7.5130	7.0850	6.5064	4.8861	3.7565	2.1470	1.0947	2.7270	4.6439	6.3245	7.5855	8.3507	8.5525	8.1797	7.2648	5.8605	4.0993
C15	3.7662	2.4552	2.8279	4.2571	5.1264	4.9306	4.2823	1.4253	2.4430	5.1197	6.5205	6.2113	3.7565	2.4995		1.3779	3.7565	4.8861	6.5064	7.0850	7.5130	7.3856	6.5064	5.7071	4.6439	2.7270	1.0947	2.1470	4.0993	5.8605	7.2648	8.1797	8.5525	8.3507	7.5855	6.3245
C16	4.2571	2.8279	2.4552	3.7662	4.9306	5.1264	5.1197	2.4430	1.4253	4.2823	6.2113	6.5205	4.8861	3.7565	1.3779		2.4995	3.7565	5.7071	6.5064	7.3856	7.5130	7.0850	6.5064	5.8605	4.0993	2.1470	1.0947	2.7270	4.6439	6.3245	7.5855	8.3507	8.5525	8.1797	7.2648
C17	4.9306	3.7662	2.4552	2.8279	4.2571	5.1264	6.2113	4.2823	1.4253	2.4430	5.1197	6.5205	6.5064	5.7071	3.7565	2.4995		1.3779	3.7565	4.8861	6.5064	7.0850	7.5130	7.3856	7.5855	6.3245	4.6439	2.7270	1.0947	2.1470	4.0993	5.8605	7.2648	8.1797	8.5525	8.3507
C18	5.1264	4.2571	2.8279	2.4552	3.7662	4.9306	6.5205	5.1197	2.4430	1.4253	4.2823	6.2113	7.0850	6.5064	4.8861	3.7565	1.3779		2.4995	3.7565	5.7071	6.5064	7.3856	7.5130	8.1797	7.2648	5.8605	4.0993	2.1470	1.0947	2.7270	4.6439	6.3245	7.5855	8.3507	8.5525
C19	5.1264	4.9306	3.7662	2.4552	2.8279	4.2571	6.5205	6.2113	4.2823	1.4253	2.4430	5.1197	7.5130	7.3856	6.5064	5.7071	3.7565	2.4995		1.3779	3.7565	4.8861	6.5064	7.0850	8.5525	8.3507	7.5855	6.3245	4.6439	2.7270	1.0947	2.1470	4.0993	5.8605	7.2648	8.1797
C20	4.9306	5.1264	4.2571	2.8279	2.4552	3.7662	6.2113	6.5205	5.1197	2.4430	1.4253	4.2823	7.3856	7.5130	7.0850	6.5064	4.8861	3.7565	1.3779		2.4995	3.7565	5.7071	6.5064	8.3507	8.5525	8.1797	7.2648	5.8605	4.0993	2.1470	1.0947	2.7270	4.6439	6.3245	7.5855
C21	4.2571	5.1264	4.9306	3.7662	2.4552	2.8279	5.1197	6.5205	6.2113	4.2823	1.4253	2.4430	6.5064	7.0850	7.5130	7.3856	6.5064	5.7071	3.7565	2.4995		1.3779	3.7565	4.8861	7.2648	8.1797	8.5525	8.3507	7.5855	6.3245	4.6439	2.7270	1.0947	2.1470	4.0993	5.8605
C22	3.7662	4.9306	5.1264	4.2571	2.8279	2.4552	4.2823	6.2113	6.5205	5.1197	2.4430	1.4253	5.7071	6.5064	7.3856	7.5130	7.0850	6.5064	4.8861	3.7565	1.3779		2.4995	3.7565	6.3245	7.5855	8.3507	8.5525	8.1797	7.2648	5.8605	4.0993	2.1470	1.0947	2.7270	4.6439
C23	2.8279	4.2571	5.1264	4.9306	3.7662	2.4552	2.4430	5.1197	6.5205	6.2113	4.2823	1.4253	3.7565	4.8861	6.5064	7.0850	7.5130	7.3856	6.5064	5.7071	3.7565	2.4995		1.3779	4.0993	5.8605	7.2648	8.1797	8.5525	8.3507	7.5855	6.3245	4.6439	2.7270	1.0947	2.1470
C24	2.4552	3.7662	4.9306	5.1264	4.2571	2.8279	1.4253	4.2823	6.2113	6.5205	5.1197	2.4430	2.4995	3.7565	5.7071	6.5064	7.3856	7.5130	7.0850	6.5064	4.8861	3.7565	1.3779		2.7270	4.6439	6.3245	7.5855	8.3507	8.5525	8.1797	7.2648	5.8605	4.0993	2.1470	1.0947
H25	3.4421	3.9226	5.3518	6.1934	5.9008	4.6438	2.1739	3.4350	6.1885	7.5975	7.1168	4.9143	1.0947	2.1470	4.6439	5.8605	7.5855	8.1797	8.5525	8.3507	7.2648	6.3245	4.0993	2.7270		2.4757	4.8021	6.7839	8.3176	9.2743	9.6043	9.2797	8.3176	6.7986	4.8021	2.4958
H26	3.9226	3.4421	4.6438	5.9008	6.1934	5.3518	3.4350	2.1739	4.9143	7.1168	7.5975	6.1885	2.1470	1.0947	2.7270	4.0993	6.3245	7.2648	8.3507	8.5525	8.1797	7.5855	5.8605	4.6439	2.4757		2.4958	4.8021	6.7986	8.3176	9.2797	9.6043	9.2743	8.3176	6.7839	4.8021
H27	4.6438	3.4421	3.9226	5.3518	6.1934	5.9008	4.9143	2.1739	3.4350	6.1885	7.5975	7.1168	4.0993	2.7270	1.0947	2.1470	4.6439	5.8605	7.5855	8.1797	8.5525	8.3507	7.2648	6.3245	4.8021	2.4958		2.4757	4.8021	6.7839	8.3176	9.2743	9.6043	9.2797	8.3176	6.7986
H28	5.3518	3.9226	3.4421	4.6438	5.9008	6.1934	6.1885	3.4350	2.1739	4.9143	7.1168	7.5975	5.8605	4.6439	2.1470	1.0947	2.7270	4.0993	6.3245	7.2648	8.3507	8.5525	8.1797	7.5855	6.7839	4.8021	2.4757		2.4958	4.8021	6.7986	8.3176	9.2797	9.6043	9.2743	8.3176
H29	5.9008	4.6438	3.4421	3.9226	5.3518	6.1934	7.1168	4.9143	2.1739	3.4350	6.1885	7.5975	7.2648	6.3245	4.0993	2.7270	1.0947	2.1470	4.6439	5.8605	7.5855	8.1797	8.5525	8.3507	8.3176	6.7986	4.8021	2.4958		2.4757	4.8021	6.7839	8.3176	9.2743	9.6043	9.2797
H30	6.1934	5.3518	3.9226	3.4421	4.6438	5.9008	7.5975	6.1885	3.4350	2.1739	4.9143	7.1168	8.1797	7.5855	5.8605	4.6439	2.1470	1.0947	2.7270	4.0993	6.3245	7.2648	8.3507	8.5525	9.2743	8.3176	6.7839	4.8021	2.4757		2.4958	4.8021	6.7986	8.3176	9.2797	9.6043
H31	6.1934	5.9008	4.6438	3.4421	3.9226	5.3518	7.5975	7.1168	4.9143	2.1739	3.4350	6.1885	8.5525	8.3507	7.2648	6.3245	4.0993	2.7270	1.0947	2.1470	4.6439	5.8605	7.5855	8.1797	9.6043	9.2797	8.3176	6.7986	4.8021	2.4958		2.4757	4.8021	6.7839	8.3176	9.2743
H32	5.9008	6.1934	5.3518	3.9226	3.4421	4.6438	7.1168	7.5975	6.1885	3.4350	2.1739	4.9143	8.3507	8.5525	8.1797	7.5855	5.8605	4.6439	2.1470	1.0947	2.7270	4.0993	6.3245	7.2648	9.2797	9.6043	9.2743	8.3176	6.7839	4.8021	2.4757		2.4958	4.8021	6.7986	8.3176
H33	5.3518	6.1934	5.9008	4.6438	3.4421	3.9226	6.1885	7.5975	7.1168	4.9143	2.1739	3.4350	7.5855	8.1797	8.5525	8.3507	7.2648	6.3245	4.0993	2.7270	1.0947	2.1470	4.6439	5.8605	8.3176	9.2743	9.6043	9.2797	8.3176	6.7986	4.8021	2.4958		2.4757	4.8021	6.7839
H34	4.6438	5.9008	6.1934	5.3518	3.9226	3.4421	4.9143	7.1168	7.5975	6.1885	3.4350	2.1739	6.3245	7.2648	8.3507	8.5525	8.1797	7.5855	5.8605	4.6439	2.1470	1.0947	2.7270	4.0993	6.7986	8.3176	9.2797	9.6043	9.2743	8.3176	6.7839	4.8021	2.4757		2.4958	4.8021
H35	3.9226	5.3518	6.1934	5.9008	4.6438	3.4421	3.4350	6.1885	7.5975	7.1168	4.9143	2.1739	4.6439	5.8605	7.5855	8.1797	8.5525	8.3507	7.2648	6.3245	4.0993	2.7270	1.0947	2.1470	4.8021	6.7839	8.3176	9.2743	9.6043	9.2797	8.3176	6.7986	4.8021	2.4958		2.4757
H36	3.4421	4.6438	5.9008	6.1934	5.3518	3.9226	2.1739	4.9143	7.1168	7.5975	6.1885	3.4350	2.7270	4.0993	6.3245	7.2648	8.3507	8.5525	8.1797	7.5855	5.8605	4.6439	2.1470	1.0947	2.4958	4.8021	6.7986	8.3176	9.2797	9.6043	9.2743	8.3176	6.7839	4.8021	2.4757

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	118.741		C1	C7	C24	118.741
C2	C1	C6	120.000		C2	C1	C7	120.000
C2	C3	C4	120.000		C2	C3	C9	120.000
C2	C8	C14	118.741		C2	C8	C15	118.741
C3	C2	C8	120.000		C3	C4	C5	120.000
C3	C4	C10	120.000		C3	C9	C16	118.741
C3	C9	C17	118.741		C4	C3	C9	120.000
C4	C5	C6	120.000		C4	C5	C11	120.000
C4	C10	C18	118.741		C4	C10	C19	118.741
C5	C4	C10	120.000		C5	C6	C12	120.000
C5	C11	C20	118.741		C5	C11	C21	118.741
C6	C1	C7	120.000		C6	C5	C11	120.000
C6	C12	C22	118.741		C6	C12	C23	118.741
C7	C13	C14	121.259		C7	C13	H25	118.645
C7	C24	C23	121.259		C7	C24	H36	118.645
C8	C14	C13	121.259		C8	C14	H26	118.645
C8	C15	C16	121.259		C8	C15	H27	118.645
C9	C16	C15	121.259		C9	C16	H28	118.645
C9	C17	C18	121.259		C9	C17	H29	118.645
C10	C18	C17	121.259		C10	C18	H30	118.645
C10	C19	C20	121.259		C10	C19	H31	118.645
C11	C20	C19	121.259		C11	C20	H32	118.645
C11	C21	C22	121.259		C11	C21	H33	118.645
C12	C22	C21	121.259		C12	C22	H34	118.645
C12	C23	C24	121.259		C12	C23	H35	118.645
C13	C7	C24	122.518		C13	C14	H26	120.096
C14	C8	C15	122.518		C14	C13	H25	120.096
C15	C16	H28	120.096		C16	C9	C17	122.518
C16	C15	H27	120.096		C17	C18	H30	120.096
C18	C10	C19	122.518		C18	C17	H29	120.096
C19	C20	H32	120.096		C20	C11	C21	122.518
C20	C19	H31	120.096		C21	C22	H34	120.096
C22	C12	C23	122.518		C22	C21	H33	120.096
C23	C24	H36	120.096		C24	C23	H35	120.096

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* 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	0.081
8	C	0.081
9	C	0.081
10	C	0.081
11	C	0.081
12	C	0.081
13	C	-0.216
14	C	-0.216
15	C	-0.216
16	C	-0.216
17	C	-0.216
18	C	-0.216
19	C	-0.216
20	C	-0.216
21	C	-0.216
22	C	-0.216
23	C	-0.216
24	C	-0.216
25	H	0.182
26	H	0.182
27	H	0.182
28	H	0.182
29	H	0.182
30	H	0.182
31	H	0.182
32	H	0.182
33	H	0.182
34	H	0.182
35	H	0.182
36	H	0.182

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -116.247 0.000 0.000 y 0.000 -116.247 0.000 z 0.000 0.000 -145.327

Traceless   x y z x 14.540 0.000 0.000 y 0.000 14.540 0.000 z 0.000 0.000 -29.081

Polar 3z2-r2 -58.161 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	57.868	0.000	0.000
y	0.000	57.868	0.000
z	0.000	0.000	12.923

<r²> (average value of r²) Ų

<r2>	1738.811
(<r2>)1/2	41.699