All results from a given calculation for C₂₄H₁₂ (Coronene)

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-921.048613
Energy at 298.15K	-921.060275
HF Energy	-921.048613
Nuclear repulsion energy	1829.088037

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	Ag	3111	3073	0.00
2	Ag	3108	3071	0.00
3	Ag	3092	3055	0.00
4	Ag	1606	1587	0.00
5	Ag	1593	1573	0.00
6	Ag	1446	1429	0.00
7	Ag	1439	1421	0.00
8	Ag	1391	1374	0.00
9	Ag	1361	1345	0.00
10	Ag	1227	1212	0.00
11	Ag	1210	1195	0.00
12	Ag	1142	1129	0.00
13	Ag	1022	1010	0.00
14	Ag	985	973	0.00
15	Ag	674	666	0.00
16	Ag	479	474	0.00
17	Ag	478	472	0.00
18	Ag	360	355	0.00
19	Au	939	928	0.00
20	Au	923	912	0.00
21	Au	821	811	0.00
22	Au	764	754	0.00
23	Au	539	532	0.00
24	Au	517	511	0.00
25	Au	293	289	0.00
26	Au	85	84	0.00
27	B1g	930	919	0.00
28	B1g	830	820	0.00
29	B1g	748	739	0.00
30	B1g	661	653	0.00
31	B1g	443	438	0.00
32	B1g	287	284	0.00
33	B1g	159	157	0.00
34	B1u	3110	3072	85.96
35	B1u	3093	3055	0.13
36	B1u	3091	3053	5.99
37	B1u	1608	1589	7.72
38	B1u	1540	1521	0.00
39	B1u	1493	1475	3.01
40	B1u	1404	1387	0.85
41	B1u	1399	1382	0.00
42	B1u	1306	1290	21.67
43	B1u	1205	1190	0.59
44	B1u	1150	1136	0.00
45	B1u	1121	1107	10.98
46	B1u	806	797	0.01
47	B1u	761	752	4.61
48	B1u	665	657	0.00
49	B1u	548	541	0.00
50	B1u	373	369	3.85
51	B2g	943	932	0.00
52	B2g	930	919	0.00
53	B2g	871	861	0.00
54	B2g	830	820	0.00
55	B2g	662	654	0.00
56	B2g	643	635	0.00
57	B2g	443	437	0.00
58	B2g	288	284	0.00
59	B2g	220	217	0.00
60	B2u	3110	3072	81.89
61	B2u	3108	3070	4.00
62	B2u	3092	3054	6.23
63	B2u	1608	1588	7.79
64	B2u	1493	1475	2.99
65	B2u	1485	1467	0.00
66	B2u	1405	1388	0.85
67	B2u	1360	1343	0.00
68	B2u	1306	1290	21.67
69	B2u	1213	1199	0.00
70	B2u	1205	1190	0.59
71	B2u	1132	1118	0.01
72	B2u	1120	1106	11.04
73	B2u	807	797	0.01
74	B2u	761	752	4.57
75	B2u	466	460	0.00
76	B2u	375	370	3.88
77	B3g	3109	3071	0.00
78	B3g	3092	3055	0.00
79	B3g	3090	3053	0.00
80	B3g	1608	1589	0.00
81	B3g	1533	1515	0.00
82	B3g	1446	1428	0.00
83	B3g	1440	1422	0.00
84	B3g	1390	1373	0.00
85	B3g	1227	1212	0.00
86	B3g	1219	1205	0.00
87	B3g	1143	1129	0.00
88	B3g	985	973	0.00
89	B3g	915	904	0.00
90	B3g	674	666	0.00
91	B3g	621	614	0.00
92	B3g	480	474	0.00
93	B3g	360	355	0.00
94	B3u	940	929	0.04
95	B3u	847	837	140.01
96	B3u	820	810	0.00
97	B3u	762	753	0.01
98	B3u	549	542	40.23
99	B3u	539	533	0.28
100	B3u	292	289	0.00
101	B3u	122	121	6.11
102	B3u	85	84	0.00

Unscaled Zero Point Vibrational Energy (zpe) 59748.3 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 59025.4 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/Def2TZVPP

A	B	C
0.01111	0.01111	0.00556

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.431
C2	0.000	1.239	0.715
C3	0.000	1.239	-0.715
C4	0.000	0.000	-1.431
C5	0.000	-1.239	-0.715
C6	0.000	-1.239	0.715
C7	0.000	0.000	2.849
C8	0.000	2.467	1.424
C9	0.000	2.467	-1.424
C10	0.000	0.000	-2.849
C11	0.000	-2.467	-1.424
C12	0.000	-2.467	1.424
C13	0.000	1.250	3.538
C14	0.000	2.439	2.852
C15	0.000	3.689	0.687
C16	0.000	3.689	-0.687
C17	0.000	2.439	-2.852
C18	0.000	1.250	-3.538
C19	0.000	-1.250	-3.538
C20	0.000	-2.439	-2.852
C21	0.000	-3.689	-0.687
C22	0.000	-3.689	0.687
C23	0.000	-2.439	2.852
C24	0.000	-1.250	3.538
H25	0.000	1.242	4.630
H26	0.000	3.388	3.391
H27	0.000	4.630	1.239
H28	0.000	4.630	-1.239
H29	0.000	3.388	-3.391
H30	0.000	1.242	-4.630
H31	0.000	-1.242	-4.630
H32	0.000	-3.388	-3.391
H33	0.000	-4.630	-1.239
H34	0.000	-4.630	1.239
H35	0.000	-3.388	3.391
H36	0.000	-1.242	4.630

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		1.4306	2.4780	2.8614	2.4780	1.4306	1.4181	2.4668	3.7732	4.2795	3.7732	2.4668	2.4504	2.8228	3.7632	4.2533	4.9283	5.1238	5.1238	4.9283	4.2533	3.7632	2.8228	2.4504	3.4316	3.9140	4.6342	5.3446	5.8928	6.1863	6.1863	5.8928	5.3446	4.6342	3.9140	3.4316
C2	1.4306		1.4307	2.4780	2.8611	2.4777	2.4670	1.4180	2.4671	3.7733	4.2791	3.7729	2.8230	2.4504	2.4502	2.8227	3.7636	4.2537	4.9283	5.1236	5.1233	4.9278	4.2533	3.7634	3.9142	3.4317	3.4315	3.9140	4.6346	5.3450	5.8928	6.1861	6.1858	5.8924	5.3446	4.6343
C3	2.4780	1.4307		1.4306	2.4777	2.8611	3.7733	2.4671	1.4180	2.4670	3.7729	4.2791	4.2537	3.7636	2.8227	2.4502	2.4504	2.8230	3.7634	4.2533	4.9278	5.1233	5.1236	4.9283	5.3450	4.6346	3.9140	3.4315	3.4317	3.9142	4.6343	5.3446	5.8924	6.1858	6.1861	5.8928
C4	2.8614	2.4780	1.4306		1.4306	2.4780	4.2795	3.7732	2.4668	1.4181	2.4668	3.7732	5.1238	4.9283	4.2533	3.7632	2.8228	2.4504	2.4504	2.8228	3.7632	4.2533	4.9283	5.1238	6.1863	5.8928	5.3446	4.6342	3.9140	3.4316	3.4316	3.9140	4.6342	5.3446	5.8928	6.1863
C5	2.4780	2.8611	2.4777	1.4306		1.4307	3.7733	4.2791	3.7729	2.4670	1.4180	2.4671	4.9283	5.1236	5.1233	4.9278	4.2533	3.7634	2.8230	2.4504	2.4502	2.8227	3.7636	4.2537	5.8928	6.1861	6.1858	5.8924	5.3446	4.6343	3.9142	3.4317	3.4315	3.9140	4.6346	5.3450
C6	1.4306	2.4777	2.8611	2.4780	1.4307		2.4670	3.7729	4.2791	3.7733	2.4671	1.4180	3.7634	4.2533	4.9278	5.1233	5.1236	4.9283	4.2537	3.7636	2.8227	2.4502	2.4504	2.8230	4.6343	5.3446	5.8924	6.1858	6.1861	5.8928	5.3450	4.6346	3.9140	3.4315	3.4317	3.9142
C7	1.4181	2.4670	3.7733	4.2795	3.7733	2.4670		2.8485	4.9341	5.6976	4.9341	2.8485	1.4275	2.4390	4.2759	5.1094	6.2004	6.5082	6.5082	6.2004	5.1094	4.2759	2.4390	1.4275	2.1713	3.4309	4.9022	6.1763	7.1001	7.5808	7.5808	7.1001	6.1763	4.9022	3.4309	2.1713
C8	2.4668	1.4180	2.4671	3.7732	4.2791	3.7729	2.8485		2.8488	4.9341	5.6971	4.9337	2.4391	1.4276	1.4276	2.4391	4.2763	5.1097	6.2002	6.5079	6.5076	6.1998	5.1092	4.2758	3.4311	2.1715	2.1713	3.4311	4.9027	6.1766	7.0999	7.5805	7.5802	7.0995	6.1761	4.9021
C9	3.7732	2.4671	1.4180	2.4668	3.7729	4.2791	4.9341	2.8488		2.8485	4.9337	5.6971	5.1097	4.2763	2.4391	1.4276	1.4276	2.4391	4.2758	5.1092	6.1998	6.5076	6.5079	6.2002	6.1766	4.9027	3.4311	2.1713	2.1715	3.4311	4.9021	6.1761	7.0995	7.5802	7.5805	7.0999
C10	4.2795	3.7733	2.4670	1.4181	2.4670	3.7733	5.6976	4.9341	2.8485		2.8485	4.9341	6.5082	6.2004	5.1094	4.2759	2.4390	1.4275	1.4275	2.4390	4.2759	5.1094	6.2004	6.5082	7.5808	7.1001	6.1763	4.9022	3.4309	2.1713	2.1713	3.4309	4.9022	6.1763	7.1001	7.5808
C11	3.7732	4.2791	3.7729	2.4668	1.4180	2.4671	4.9341	5.6971	4.9337	2.8485		2.8488	6.2002	6.5079	6.5076	6.1998	5.1092	4.2758	2.4391	1.4276	1.4276	2.4391	4.2763	5.1097	7.0999	7.5805	7.5802	7.0995	6.1761	4.9021	3.4311	2.1715	2.1713	3.4311	4.9027	6.1766
C12	2.4668	3.7729	4.2791	3.7732	2.4671	1.4180	2.8485	4.9337	5.6971	4.9341	2.8488		4.2758	5.1092	6.1998	6.5076	6.5079	6.2002	5.1097	4.2763	2.4391	1.4276	1.4276	2.4391	4.9021	6.1761	7.0995	7.5802	7.5805	7.0999	6.1766	4.9027	3.4311	2.1713	2.1715	3.4311
C13	2.4504	2.8230	4.2537	5.1238	4.9283	3.7634	1.4275	2.4391	5.1097	6.5082	6.2002	4.2758		1.3730	3.7525	4.8783	6.4997	7.0766	7.5052	7.3784	6.4993	5.7030	3.7522	2.4999	1.0913	2.1429	4.0884	5.8520	7.2516	8.1679	8.5396	8.3381	7.5760	6.3138	4.6400	2.7207
C14	2.8228	2.4504	3.7636	4.9283	5.1236	4.2533	2.4390	1.4276	4.2763	6.2004	6.5079	5.1092	1.3730		2.5001	3.7526	5.7035	6.4997	7.3784	7.5050	7.0760	6.4991	4.8779	3.7522	2.1431	1.0913	2.7210	4.6404	6.3144	7.5764	8.3380	8.5395	8.1673	7.2509	5.8516	4.0881
C15	3.7632	2.4502	2.8227	4.2533	5.1233	4.9278	4.2759	1.4276	2.4391	5.1094	6.5076	6.1998	3.7525	2.5001		1.3730	3.7526	4.8783	6.4993	7.0760	7.5045	7.3778	6.4991	5.7030	4.6404	2.7212	1.0913	2.1430	4.0886	5.8521	7.2510	8.1673	8.5390	8.3374	7.5758	6.3138
C16	4.2533	2.8227	2.4502	3.7632	4.9278	5.1233	5.1094	2.4391	1.4276	4.2759	6.1998	6.5076	4.8783	3.7526	1.3730		2.5001	3.7525	5.7030	6.4991	7.3778	7.5045	7.0760	6.4993	5.8521	4.0886	2.1430	1.0913	2.7212	4.6404	6.3138	7.5758	8.3374	8.5390	8.1673	7.2510
C17	4.9283	3.7636	2.4504	2.8228	4.2533	5.1236	6.2004	4.2763	1.4276	2.4390	5.1092	6.5079	6.4997	5.7035	3.7526	2.5001		1.3730	3.7522	4.8779	6.4991	7.0760	7.5050	7.3784	7.5764	6.3144	4.6404	2.7210	1.0913	2.1431	4.0881	5.8516	7.2509	8.1673	8.5395	8.3380
C18	5.1238	4.2537	2.8230	2.4504	3.7634	4.9283	6.5082	5.1097	2.4391	1.4275	4.2758	6.2002	7.0766	6.4997	4.8783	3.7525	1.3730		2.4999	3.7522	5.7030	6.4993	7.3784	7.5052	8.1679	7.2516	5.8520	4.0884	2.1429	1.0913	2.7207	4.6400	6.3138	7.5760	8.3381	8.5396
C19	5.1238	4.9283	3.7634	2.4504	2.8230	4.2537	6.5082	6.2002	4.2758	1.4275	2.4391	5.1097	7.5052	7.3784	6.4993	5.7030	3.7522	2.4999		1.3730	3.7525	4.8783	6.4997	7.0766	8.5396	8.3381	7.5760	6.3138	4.6400	2.7207	1.0913	2.1429	4.0884	5.8520	7.2516	8.1679
C20	4.9283	5.1236	4.2533	2.8228	2.4504	3.7636	6.2004	6.5079	5.1092	2.4390	1.4276	4.2763	7.3784	7.5050	7.0760	6.4991	4.8779	3.7522	1.3730		2.5001	3.7526	5.7035	6.4997	8.3380	8.5395	8.1673	7.2509	5.8516	4.0881	2.1431	1.0913	2.7210	4.6404	6.3144	7.5764
C21	4.2533	5.1233	4.9278	3.7632	2.4502	2.8227	5.1094	6.5076	6.1998	4.2759	1.4276	2.4391	6.4993	7.0760	7.5045	7.3778	6.4991	5.7030	3.7525	2.5001		1.3730	3.7526	4.8783	7.2510	8.1673	8.5390	8.3374	7.5758	6.3138	4.6404	2.7212	1.0913	2.1430	4.0886	5.8521
C22	3.7632	4.9278	5.1233	4.2533	2.8227	2.4502	4.2759	6.1998	6.5076	5.1094	2.4391	1.4276	5.7030	6.4991	7.3778	7.5045	7.0760	6.4993	4.8783	3.7526	1.3730		2.5001	3.7525	6.3138	7.5758	8.3374	8.5390	8.1673	7.2510	5.8521	4.0886	2.1430	1.0913	2.7212	4.6404
C23	2.8228	4.2533	5.1236	4.9283	3.7636	2.4504	2.4390	5.1092	6.5079	6.2004	4.2763	1.4276	3.7522	4.8779	6.4991	7.0760	7.5050	7.3784	6.4997	5.7035	3.7526	2.5001		1.3730	4.0881	5.8516	7.2509	8.1673	8.5395	8.3380	7.5764	6.3144	4.6404	2.7210	1.0913	2.1431
C24	2.4504	3.7634	4.9283	5.1238	4.2537	2.8230	1.4275	4.2758	6.2002	6.5082	5.1097	2.4391	2.4999	3.7522	5.7030	6.4993	7.3784	7.5052	7.0766	6.4997	4.8783	3.7525	1.3730		2.7207	4.6400	6.3138	7.5760	8.3381	8.5396	8.1679	7.2516	5.8520	4.0884	2.1429	1.0913
H25	3.4316	3.9142	5.3450	6.1863	5.8928	4.6343	2.1713	3.4311	6.1766	7.5808	7.0999	4.9021	1.0913	2.1431	4.6404	5.8521	7.5764	8.1679	8.5396	8.3380	7.2510	6.3138	4.0881	2.7207		2.4773	4.7934	6.7760	8.3026	9.2592	9.5867	9.2610	8.3020	6.7812	4.7929	2.4846
H26	3.9140	3.4317	4.6346	5.8928	6.1861	5.3446	3.4309	2.1715	4.9027	7.1001	7.5805	6.1761	2.1429	1.0913	2.7212	4.0886	6.3144	7.2516	8.3381	8.5395	8.1673	7.5758	5.8516	4.6400	2.4773		2.4852	4.7935	6.7820	8.3026	9.2610	9.5866	9.2586	8.3018	6.7755	4.7929
H27	4.6342	3.4315	3.9140	5.3446	6.1858	5.8924	4.9022	2.1713	3.4311	6.1763	7.5802	7.0995	4.0884	2.7210	1.0913	2.1430	4.6404	5.8520	7.5760	8.1673	8.5390	8.3374	7.2509	6.3138	4.7934	2.4852		2.4773	4.7935	6.7760	8.3020	9.2586	9.5861	9.2604	8.3018	6.7812
H28	5.3446	3.9140	3.4315	4.6342	5.8924	6.1858	6.1763	3.4311	2.1713	4.9022	7.0995	7.5802	5.8520	4.6404	2.1430	1.0913	2.7210	4.0884	6.3138	7.2509	8.3374	8.5390	8.1673	7.5760	6.7760	4.7935	2.4773		2.4852	4.7934	6.7812	8.3018	9.2604	9.5861	9.2586	8.3020
H29	5.8928	4.6346	3.4317	3.9140	5.3446	6.1861	7.1001	4.9027	2.1715	3.4309	6.1761	7.5805	7.2516	6.3144	4.0886	2.7212	1.0913	2.1429	4.6400	5.8516	7.5758	8.1673	8.5395	8.3381	8.3026	6.7820	4.7935	2.4852		2.4773	4.7929	6.7755	8.3018	9.2586	9.5866	9.2610
H30	6.1863	5.3450	3.9142	3.4316	4.6343	5.8928	7.5808	6.1766	3.4311	2.1713	4.9021	7.0999	8.1679	7.5764	5.8521	4.6404	2.1431	1.0913	2.7207	4.0881	6.3138	7.2510	8.3380	8.5396	9.2592	8.3026	6.7760	4.7934	2.4773		2.4846	4.7929	6.7812	8.3020	9.2610	9.5867
H31	6.1863	5.8928	4.6343	3.4316	3.9142	5.3450	7.5808	7.0999	4.9021	2.1713	3.4311	6.1766	8.5396	8.3380	7.2510	6.3138	4.0881	2.7207	1.0913	2.1431	4.6404	5.8521	7.5764	8.1679	9.5867	9.2610	8.3020	6.7812	4.7929	2.4846		2.4773	4.7934	6.7760	8.3026	9.2592
H32	5.8928	6.1861	5.3446	3.9140	3.4317	4.6346	7.1001	7.5805	6.1761	3.4309	2.1715	4.9027	8.3381	8.5395	8.1673	7.5758	5.8516	4.6400	2.1429	1.0913	2.7212	4.0886	6.3144	7.2516	9.2610	9.5866	9.2586	8.3018	6.7755	4.7929	2.4773		2.4852	4.7935	6.7820	8.3026
H33	5.3446	6.1858	5.8924	4.6342	3.4315	3.9140	6.1763	7.5802	7.0995	4.9022	2.1713	3.4311	7.5760	8.1673	8.5390	8.3374	7.2509	6.3138	4.0884	2.7210	1.0913	2.1430	4.6404	5.8520	8.3020	9.2586	9.5861	9.2604	8.3018	6.7812	4.7934	2.4852		2.4773	4.7935	6.7760
H34	4.6342	5.8924	6.1858	5.3446	3.9140	3.4315	4.9022	7.0995	7.5802	6.1763	3.4311	2.1713	6.3138	7.2509	8.3374	8.5390	8.1673	7.5760	5.8520	4.6404	2.1430	1.0913	2.7210	4.0884	6.7812	8.3018	9.2604	9.5861	9.2586	8.3020	6.7760	4.7935	2.4773		2.4852	4.7934
H35	3.9140	5.3446	6.1861	5.8928	4.6346	3.4317	3.4309	6.1761	7.5805	7.1001	4.9027	2.1715	4.6400	5.8516	7.5758	8.1673	8.5395	8.3381	7.2516	6.3144	4.0886	2.7212	1.0913	2.1429	4.7929	6.7755	8.3018	9.2586	9.5866	9.2610	8.3026	6.7820	4.7935	2.4852		2.4773
H36	3.4316	4.6343	5.8928	6.1863	5.3450	3.9142	2.1713	4.9021	7.0999	7.5808	6.1766	3.4311	2.7207	4.0881	6.3138	7.2510	8.3380	8.5396	8.1679	7.5764	5.8521	4.6404	2.1431	1.0913	2.4846	4.7929	6.7812	8.3020	9.2610	9.5867	9.2592	8.3026	6.7760	4.7934	2.4773

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	120.002		C1	C2	C8	119.995
C1	C6	C5	120.002		C1	C6	C12	119.995
C1	C7	C13	118.883		C1	C7	C24	118.883
C2	C1	C6	119.995		C2	C1	C7	120.002
C2	C3	C4	120.002		C2	C3	C9	120.002
C2	C8	C14	118.884		C2	C8	C15	118.874
C3	C2	C8	120.002		C3	C4	C5	119.995
C3	C4	C10	120.002		C3	C9	C16	118.874
C3	C9	C17	118.884		C4	C3	C9	119.995
C4	C5	C6	120.002		C4	C5	C11	119.995
C4	C10	C18	118.883		C4	C10	C19	118.883
C5	C4	C10	120.002		C5	C6	C12	120.002
C5	C11	C20	118.884		C5	C11	C21	118.874
C6	C1	C7	120.002		C6	C5	C11	120.002
C6	C12	C22	118.874		C6	C12	C23	118.884
C7	C13	C14	121.115		C7	C13	H25	118.481
C7	C24	C23	121.115		C7	C24	H36	118.481
C8	C14	C13	121.120		C8	C14	H26	118.492
C8	C15	C16	121.124		C8	C15	H27	118.482
C9	C16	C15	121.124		C9	C16	H28	118.482
C9	C17	C18	121.120		C9	C17	H29	118.492
C10	C18	C17	121.115		C10	C18	H30	118.481
C10	C19	C20	121.115		C10	C19	H31	118.481
C11	C20	C19	121.120		C11	C20	H32	118.492
C11	C21	C22	121.124		C11	C21	H33	118.482
C12	C22	C21	121.124		C12	C22	H34	118.482
C12	C23	C24	121.120		C12	C23	H35	118.492
C13	C7	C24	122.234		C13	C14	H26	120.387
C14	C8	C15	122.242		C14	C13	H25	120.404
C15	C16	H28	120.394		C16	C9	C17	122.242
C16	C15	H27	120.394		C17	C18	H30	120.404
C18	C10	C19	122.234		C18	C17	H29	120.387
C19	C20	H32	120.387		C20	C11	C21	122.242
C20	C19	H31	120.404		C21	C22	H34	120.394
C22	C12	C23	122.242		C22	C21	H33	120.394
C23	C24	H36	120.404		C24	C23	H35	120.387

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.014
2	C	0.011
3	C	0.011
4	C	0.014
5	C	0.011
6	C	0.011
7	C	0.022
8	C	0.025
9	C	0.025
10	C	0.022
11	C	0.025
12	C	0.025
13	C	-0.121
14	C	-0.122
15	C	-0.120
16	C	-0.120
17	C	-0.122
18	C	-0.121
19	C	-0.121
20	C	-0.122
21	C	-0.120
22	C	-0.120
23	C	-0.122
24	C	-0.121
25	H	0.103
26	H	0.103
27	H	0.103
28	H	0.103
29	H	0.103
30	H	0.103
31	H	0.103
32	H	0.103
33	H	0.103
34	H	0.103
35	H	0.103
36	H	0.103

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -143.982 0.000 0.000 y 0.000 -118.855 0.000 z 0.000 0.000 -118.846

Traceless   x y z x -25.132 0.000 0.000 y 0.000 12.559 0.000 z 0.000 0.000 12.573

Polar 3z2-r2 25.145 x2-y2 -25.128 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	17.694	0.000	0.000
y	0.000	59.806	0.000
z	0.000	0.000	59.807

<r²> (average value of r²) Ų

<r2>	1733.259
(<r2>)1/2	41.632