All results from a given calculation for C₂₄H₁₂ (Coronene)

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-922.188336
Energy at 298.15K	-922.200730
HF Energy	-922.188336
Nuclear repulsion energy	1837.020071

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 B3LYP/cc-pVTZ

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	3180	3073	0.00
2	A1g	1640	1586	0.00
3	A1g	1370	1324	0.00
4	A1g	1247	1205	0.00
5	A1g	1051	1016	0.00
6	A1g	486	470	0.00
7	A1u	971	939	0.00
8	A1u	537	519	0.00
9	A2g	3158	3052	0.00
10	A2g	1574	1522	0.00
11	A2g	1263	1221	0.00
12	A2g	949	917	0.00
13	A2g	648	627	0.00
14	A2u	883	853	143.75
15	A2u	570	551	36.86
16	A2u	128	123	5.67
17	B1g	784	758	0.00
18	B1g	167	162	0.00
19	B1u	3161	3056	0.00
20	B1u	1584	1531	0.00
21	B1u	1452	1403	0.00
22	B1u	1192	1152	0.00
23	B1u	683	660	0.00
24	B1u	568	549	0.00
25	B2g	991	958	0.00
26	B2g	911	881	0.00
27	B2g	668	646	0.00
28	B2g	229	221	0.00
29	B2u	3175	3069	0.00
30	B2u	1516	1466	0.00
31	B2u	1373	1327	0.00
32	B2u	1213	1172	0.00
33	B2u	1160	1121	0.00
34	B2u	482	466	0.00
35	E1g	976	944	0.00
35	E1g	976	944	0.00
36	E1g	865	836	0.00
36	E1g	865	836	0.00
37	E1g	683	660	0.00
37	E1g	683	660	0.00
38	E1g	462	447	0.00
38	E1g	462	447	0.00
39	E1g	300	290	0.00
39	E1g	300	290	0.00
40	E1u	3178	3072	96.84
40	E1u	3178	3072	96.82
41	E1u	3159	3053	5.48
41	E1u	3159	3053	5.48
42	E1u	1654	1598	9.06
42	E1u	1654	1598	9.06
43	E1u	1536	1485	2.84
43	E1u	1536	1485	2.84
44	E1u	1424	1376	0.44
44	E1u	1424	1376	0.44
45	E1u	1342	1298	21.26
45	E1u	1342	1298	21.25
46	E1u	1240	1198	1.10
46	E1u	1240	1198	1.10
47	E1u	1161	1123	7.59
47	E1u	1161	1123	7.59
48	E1u	826	799	0.00
48	E1u	826	799	0.00
49	E1u	788	762	6.47
49	E1u	788	762	6.47
50	E1u	386	373	3.82
50	E1u	386	373	3.82
51	E2g	3176	3070	0.00
51	E2g	3176	3070	0.00
52	E2g	3160	3055	0.00
52	E2g	3160	3055	0.00
53	E2g	1652	1597	0.00
53	E2g	1652	1597	0.00
54	E2g	1484	1435	0.00
54	E2g	1484	1435	0.00
55	E2g	1466	1417	0.00
55	E2g	1466	1417	0.00
56	E2g	1425	1377	0.00
56	E2g	1425	1377	0.00
57	E2g	1250	1208	0.00
57	E2g	1250	1208	0.00
58	E2g	1184	1145	0.00
58	E2g	1184	1145	0.00
59	E2g	1012	978	0.00
59	E2g	1012	978	0.00
60	E2g	693	670	0.00
60	E2g	693	670	0.00
61	E2g	499	482	0.00
61	E2g	499	482	0.00
62	E2g	371	359	0.00
62	E2g	371	359	0.00
63	E2u	985	952	0.00
63	E2u	985	952	0.00
64	E2u	836	808	0.00
64	E2u	836	808	0.00
65	E2u	791	765	0.00
65	E2u	791	765	0.00
66	E2u	563	544	0.00
66	E2u	563	544	0.00
67	E2u	305	295	0.00
67	E2u	305	295	0.00
68	E2u	89	86	0.00
68	E2u	89	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61404.0 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 59353.1 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 B3LYP/cc-pVTZ

A	B	C
0.01121	0.01121	0.00560

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

Geometric Data calculated at B3LYP/cc-pVTZ

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	2.838	0.000
C8	2.458	1.419	0.000
C9	2.458	-1.419	0.000
C10	0.000	-2.838	0.000
C11	-2.458	-1.419	0.000
C12	-2.458	1.419	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	1.242	4.604	0.000
H26	3.366	3.377	0.000
H27	4.608	1.226	0.000
H28	4.608	-1.226	0.000
H29	3.366	-3.377	0.000
H30	1.242	-4.604	0.000
H31	-1.242	-4.604	0.000
H32	-3.366	-3.377	0.000
H33	-4.608	-1.226	0.000
H34	-4.608	1.226	0.000
H35	-3.366	3.377	0.000
H36	-1.242	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		1.4225	2.4638	2.8449	2.4638	1.4225	1.4158	2.4580	3.7572	4.2607	3.7572	2.4580	2.4397	2.8099	3.7451	4.2324	4.9034	5.0977	5.0977	4.9034	4.2324	3.7451	2.8099	2.4397	3.4152	3.8926	4.6121	5.3151	5.8625	6.1529	6.1529	5.8625	5.3151	4.6121	3.8926	3.4152
C2	1.4225		1.4225	2.4638	2.8449	2.4638	2.4580	1.4158	2.4580	3.7572	4.2607	3.7572	2.8099	2.4397	2.4397	2.8099	3.7451	4.2324	4.9034	5.0977	5.0977	4.9034	4.2324	3.7451	3.8926	3.4152	3.4152	3.8926	4.6121	5.3151	5.8625	6.1529	6.1529	5.8625	5.3151	4.6121
C3	2.4638	1.4225		1.4225	2.4638	2.8449	3.7572	2.4580	1.4158	2.4580	3.7572	4.2607	4.2324	3.7451	2.8099	2.4397	2.4397	2.8099	3.7451	4.2324	4.9034	5.0977	5.0977	4.9034	5.3151	4.6121	3.8926	3.4152	3.4152	3.8926	4.6121	5.3151	5.8625	6.1529	6.1529	5.8625
C4	2.8449	2.4638	1.4225		1.4225	2.4638	4.2607	3.7572	2.4580	1.4158	2.4580	3.7572	5.0977	4.9034	4.2324	3.7451	2.8099	2.4397	2.4397	2.8099	3.7451	4.2324	4.9034	5.0977	6.1529	5.8625	5.3151	4.6121	3.8926	3.4152	3.4152	3.8926	4.6121	5.3151	5.8625	6.1529
C5	2.4638	2.8449	2.4638	1.4225		1.4225	3.7572	4.2607	3.7572	2.4580	1.4158	2.4580	4.9034	5.0977	5.0977	4.9034	4.2324	3.7451	2.8099	2.4397	2.4397	2.8099	3.7451	4.2324	5.8625	6.1529	6.1529	5.8625	5.3151	4.6121	3.8926	3.4152	3.4152	3.8926	4.6121	5.3151
C6	1.4225	2.4638	2.8449	2.4638	1.4225		2.4580	3.7572	4.2607	3.7572	2.4580	1.4158	3.7451	4.2324	4.9034	5.0977	5.0977	4.9034	4.2324	3.7451	2.8099	2.4397	2.4397	2.8099	4.6121	5.3151	5.8625	6.1529	6.1529	5.8625	5.3151	4.6121	3.8926	3.4152	3.4152	3.8926
C7	1.4158	2.4580	3.7572	4.2607	3.7572	2.4580		2.8383	4.9160	5.6765	4.9160	2.8383	1.4192	2.4273	4.2572	5.0872	6.1735	6.4799	6.4799	6.1735	5.0872	4.2572	2.4273	1.4192	2.1585	3.4090	4.8817	6.1445	7.0686	7.5450	7.5450	7.0686	6.1445	4.8817	3.4090	2.1585
C8	2.4580	1.4158	2.4580	3.7572	4.2607	3.7572	2.8383		2.8383	4.9160	5.6765	4.9160	2.4273	1.4192	1.4192	2.4273	4.2572	5.0872	6.1735	6.4799	6.4799	6.1735	5.0872	4.2572	3.4090	2.1585	2.1585	3.4090	4.8817	6.1445	7.0686	7.5450	7.5450	7.0686	6.1445	4.8817
C9	3.7572	2.4580	1.4158	2.4580	3.7572	4.2607	4.9160	2.8383		2.8383	4.9160	5.6765	5.0872	4.2572	2.4273	1.4192	1.4192	2.4273	4.2572	5.0872	6.1735	6.4799	6.4799	6.1735	6.1445	4.8817	3.4090	2.1585	2.1585	3.4090	4.8817	6.1445	7.0686	7.5450	7.5450	7.0686
C10	4.2607	3.7572	2.4580	1.4158	2.4580	3.7572	5.6765	4.9160	2.8383		2.8383	4.9160	6.4799	6.1735	5.0872	4.2572	2.4273	1.4192	1.4192	2.4273	4.2572	5.0872	6.1735	6.4799	7.5450	7.0686	6.1445	4.8817	3.4090	2.1585	2.1585	3.4090	4.8817	6.1445	7.0686	7.5450
C11	3.7572	4.2607	3.7572	2.4580	1.4158	2.4580	4.9160	5.6765	4.9160	2.8383		2.8383	6.1735	6.4799	6.4799	6.1735	5.0872	4.2572	2.4273	1.4192	1.4192	2.4273	4.2572	5.0872	7.0686	7.5450	7.5450	7.0686	6.1445	4.8817	3.4090	2.1585	2.1585	3.4090	4.8817	6.1445
C12	2.4580	3.7572	4.2607	3.7572	2.4580	1.4158	2.8383	4.9160	5.6765	4.9160	2.8383		4.2572	5.0872	6.1735	6.4799	6.4799	6.1735	5.0872	4.2572	2.4273	1.4192	1.4192	2.4273	4.8817	6.1445	7.0686	7.5450	7.5450	7.0686	6.1445	4.8817	3.4090	2.1585	2.1585	3.4090
C13	2.4397	2.8099	4.2324	5.0977	4.9034	3.7451	1.4192	2.4273	5.0872	6.4799	6.1735	4.2572		1.3663	3.7344	4.8546	6.4682	7.0422	7.4689	7.3428	6.4682	5.6760	3.7344	2.4882	1.0827	2.1269	4.0720	5.8185	7.2175	8.1249	8.4967	8.2972	7.5357	6.2858	4.6125	2.7115
C14	2.8099	2.4397	3.7451	4.9034	5.0977	4.2324	2.4273	1.4192	4.2572	6.1735	6.4799	5.0872	1.3663		2.4882	3.7344	5.6760	6.4682	7.3428	7.4689	7.0422	6.4682	4.8546	3.7344	2.1269	1.0827	2.7115	4.6125	6.2858	7.5357	8.2972	8.4967	8.1249	7.2175	5.8185	4.0720
C15	3.7451	2.4397	2.8099	4.2324	5.0977	4.9034	4.2572	1.4192	2.4273	5.0872	6.4799	6.1735	3.7344	2.4882		1.3663	3.7344	4.8546	6.4682	7.0422	7.4689	7.3428	6.4682	5.6760	4.6125	2.7115	1.0827	2.1269	4.0720	5.8185	7.2175	8.1249	8.4967	8.2972	7.5357	6.2858
C16	4.2324	2.8099	2.4397	3.7451	4.9034	5.0977	5.0872	2.4273	1.4192	4.2572	6.1735	6.4799	4.8546	3.7344	1.3663		2.4882	3.7344	5.6760	6.4682	7.3428	7.4689	7.0422	6.4682	5.8185	4.0720	2.1269	1.0827	2.7115	4.6125	6.2858	7.5357	8.2972	8.4967	8.1249	7.2175
C17	4.9034	3.7451	2.4397	2.8099	4.2324	5.0977	6.1735	4.2572	1.4192	2.4273	5.0872	6.4799	6.4682	5.6760	3.7344	2.4882		1.3663	3.7344	4.8546	6.4682	7.0422	7.4689	7.3428	7.5357	6.2858	4.6125	2.7115	1.0827	2.1269	4.0720	5.8185	7.2175	8.1249	8.4967	8.2972
C18	5.0977	4.2324	2.8099	2.4397	3.7451	4.9034	6.4799	5.0872	2.4273	1.4192	4.2572	6.1735	7.0422	6.4682	4.8546	3.7344	1.3663		2.4882	3.7344	5.6760	6.4682	7.3428	7.4689	8.1249	7.2175	5.8185	4.0720	2.1269	1.0827	2.7115	4.6125	6.2858	7.5357	8.2972	8.4967
C19	5.0977	4.9034	3.7451	2.4397	2.8099	4.2324	6.4799	6.1735	4.2572	1.4192	2.4273	5.0872	7.4689	7.3428	6.4682	5.6760	3.7344	2.4882		1.3663	3.7344	4.8546	6.4682	7.0422	8.4967	8.2972	7.5357	6.2858	4.6125	2.7115	1.0827	2.1269	4.0720	5.8185	7.2175	8.1249
C20	4.9034	5.0977	4.2324	2.8099	2.4397	3.7451	6.1735	6.4799	5.0872	2.4273	1.4192	4.2572	7.3428	7.4689	7.0422	6.4682	4.8546	3.7344	1.3663		2.4882	3.7344	5.6760	6.4682	8.2972	8.4967	8.1249	7.2175	5.8185	4.0720	2.1269	1.0827	2.7115	4.6125	6.2858	7.5357
C21	4.2324	5.0977	4.9034	3.7451	2.4397	2.8099	5.0872	6.4799	6.1735	4.2572	1.4192	2.4273	6.4682	7.0422	7.4689	7.3428	6.4682	5.6760	3.7344	2.4882		1.3663	3.7344	4.8546	7.2175	8.1249	8.4967	8.2972	7.5357	6.2858	4.6125	2.7115	1.0827	2.1269	4.0720	5.8185
C22	3.7451	4.9034	5.0977	4.2324	2.8099	2.4397	4.2572	6.1735	6.4799	5.0872	2.4273	1.4192	5.6760	6.4682	7.3428	7.4689	7.0422	6.4682	4.8546	3.7344	1.3663		2.4882	3.7344	6.2858	7.5357	8.2972	8.4967	8.1249	7.2175	5.8185	4.0720	2.1269	1.0827	2.7115	4.6125
C23	2.8099	4.2324	5.0977	4.9034	3.7451	2.4397	2.4273	5.0872	6.4799	6.1735	4.2572	1.4192	3.7344	4.8546	6.4682	7.0422	7.4689	7.3428	6.4682	5.6760	3.7344	2.4882		1.3663	4.0720	5.8185	7.2175	8.1249	8.4967	8.2972	7.5357	6.2858	4.6125	2.7115	1.0827	2.1269
C24	2.4397	3.7451	4.9034	5.0977	4.2324	2.8099	1.4192	4.2572	6.1735	6.4799	5.0872	2.4273	2.4882	3.7344	5.6760	6.4682	7.3428	7.4689	7.0422	6.4682	4.8546	3.7344	1.3663		2.7115	4.6125	6.2858	7.5357	8.2972	8.4967	8.1249	7.2175	5.8185	4.0720	2.1269	1.0827
H25	3.4152	3.8926	5.3151	6.1529	5.8625	4.6121	2.1585	3.4090	6.1445	7.5450	7.0686	4.8817	1.0827	2.1269	4.6125	5.8185	7.5357	8.1249	8.4967	8.2972	7.2175	6.2858	4.0720	2.7115		2.4530	4.7684	6.7323	8.2591	9.2077	9.5368	9.2159	8.2591	6.7547	4.7684	2.4836
H26	3.8926	3.4152	4.6121	5.8625	6.1529	5.3151	3.4090	2.1585	4.8817	7.0686	7.5450	6.1445	2.1269	1.0827	2.7115	4.0720	6.2858	7.2175	8.2972	8.4967	8.1249	7.5357	5.8185	4.6125	2.4530		2.4836	4.7684	6.7547	8.2591	9.2159	9.5368	9.2077	8.2591	6.7323	4.7684
H27	4.6121	3.4152	3.8926	5.3151	6.1529	5.8625	4.8817	2.1585	3.4090	6.1445	7.5450	7.0686	4.0720	2.7115	1.0827	2.1269	4.6125	5.8185	7.5357	8.1249	8.4967	8.2972	7.2175	6.2858	4.7684	2.4836		2.4530	4.7684	6.7323	8.2591	9.2077	9.5368	9.2159	8.2591	6.7547
H28	5.3151	3.8926	3.4152	4.6121	5.8625	6.1529	6.1445	3.4090	2.1585	4.8817	7.0686	7.5450	5.8185	4.6125	2.1269	1.0827	2.7115	4.0720	6.2858	7.2175	8.2972	8.4967	8.1249	7.5357	6.7323	4.7684	2.4530		2.4836	4.7684	6.7547	8.2591	9.2159	9.5368	9.2077	8.2591
H29	5.8625	4.6121	3.4152	3.8926	5.3151	6.1529	7.0686	4.8817	2.1585	3.4090	6.1445	7.5450	7.2175	6.2858	4.0720	2.7115	1.0827	2.1269	4.6125	5.8185	7.5357	8.1249	8.4967	8.2972	8.2591	6.7547	4.7684	2.4836		2.4530	4.7684	6.7323	8.2591	9.2077	9.5368	9.2159
H30	6.1529	5.3151	3.8926	3.4152	4.6121	5.8625	7.5450	6.1445	3.4090	2.1585	4.8817	7.0686	8.1249	7.5357	5.8185	4.6125	2.1269	1.0827	2.7115	4.0720	6.2858	7.2175	8.2972	8.4967	9.2077	8.2591	6.7323	4.7684	2.4530		2.4836	4.7684	6.7547	8.2591	9.2159	9.5368
H31	6.1529	5.8625	4.6121	3.4152	3.8926	5.3151	7.5450	7.0686	4.8817	2.1585	3.4090	6.1445	8.4967	8.2972	7.2175	6.2858	4.0720	2.7115	1.0827	2.1269	4.6125	5.8185	7.5357	8.1249	9.5368	9.2159	8.2591	6.7547	4.7684	2.4836		2.4530	4.7684	6.7323	8.2591	9.2077
H32	5.8625	6.1529	5.3151	3.8926	3.4152	4.6121	7.0686	7.5450	6.1445	3.4090	2.1585	4.8817	8.2972	8.4967	8.1249	7.5357	5.8185	4.6125	2.1269	1.0827	2.7115	4.0720	6.2858	7.2175	9.2159	9.5368	9.2077	8.2591	6.7323	4.7684	2.4530		2.4836	4.7684	6.7547	8.2591
H33	5.3151	6.1529	5.8625	4.6121	3.4152	3.8926	6.1445	7.5450	7.0686	4.8817	2.1585	3.4090	7.5357	8.1249	8.4967	8.2972	7.2175	6.2858	4.0720	2.7115	1.0827	2.1269	4.6125	5.8185	8.2591	9.2077	9.5368	9.2159	8.2591	6.7547	4.7684	2.4836		2.4530	4.7684	6.7323
H34	4.6121	5.8625	6.1529	5.3151	3.8926	3.4152	4.8817	7.0686	7.5450	6.1445	3.4090	2.1585	6.2858	7.2175	8.2972	8.4967	8.1249	7.5357	5.8185	4.6125	2.1269	1.0827	2.7115	4.0720	6.7547	8.2591	9.2159	9.5368	9.2077	8.2591	6.7323	4.7684	2.4530		2.4836	4.7684
H35	3.8926	5.3151	6.1529	5.8625	4.6121	3.4152	3.4090	6.1445	7.5450	7.0686	4.8817	2.1585	4.6125	5.8185	7.5357	8.1249	8.4967	8.2972	7.2175	6.2858	4.0720	2.7115	1.0827	2.1269	4.7684	6.7323	8.2591	9.2077	9.5368	9.2159	8.2591	6.7547	4.7684	2.4836		2.4530
H36	3.4152	4.6121	5.8625	6.1529	5.3151	3.8926	2.1585	4.8817	7.0686	7.5450	6.1445	3.4090	2.7115	4.0720	6.2858	7.2175	8.2972	8.4967	8.1249	7.5357	5.8185	4.6125	2.1269	1.0827	2.4836	4.7684	6.7547	8.2591	9.2159	9.5368	9.2077	8.2591	6.7323	4.7684	2.4530

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	118.760		C1	C7	C24	118.760
C2	C1	C6	120.000		C2	C1	C7	120.000
C2	C3	C4	120.000		C2	C3	C9	120.000
C2	C8	C14	118.760		C2	C8	C15	118.760
C3	C2	C8	120.000		C3	C4	C5	120.000
C3	C4	C10	120.000		C3	C9	C16	118.760
C3	C9	C17	118.760		C4	C3	C9	120.000
C4	C5	C6	120.000		C4	C5	C11	120.000
C4	C10	C18	118.760		C4	C10	C19	118.760
C5	C4	C10	120.000		C5	C6	C12	120.000
C5	C11	C20	118.760		C5	C11	C21	118.760
C6	C1	C7	120.000		C6	C5	C11	120.000
C6	C12	C22	118.760		C6	C12	C23	118.760
C7	C13	C14	121.240		C7	C13	H25	118.639
C7	C24	C23	121.240		C7	C24	H36	118.639
C8	C14	C13	121.240		C8	C14	H26	118.639
C8	C15	C16	121.240		C8	C15	H27	118.639
C9	C16	C15	121.240		C9	C16	H28	118.639
C9	C17	C18	121.240		C9	C17	H29	118.639
C10	C18	C17	121.240		C10	C18	H30	118.639
C10	C19	C20	121.240		C10	C19	H31	118.639
C11	C20	C19	121.240		C11	C20	H32	118.639
C11	C21	C22	121.240		C11	C21	H33	118.639
C12	C22	C21	121.240		C12	C22	H34	118.639
C12	C23	C24	121.240		C12	C23	H35	118.639
C13	C7	C24	122.479		C13	C14	H26	120.121
C14	C8	C15	122.479		C14	C13	H25	120.121
C15	C16	H28	120.121		C16	C9	C17	122.479
C16	C15	H27	120.121		C17	C18	H30	120.121
C18	C10	C19	122.479		C18	C17	H29	120.121
C19	C20	H32	120.121		C20	C11	C21	122.479
C20	C19	H31	120.121		C21	C22	H34	120.121
C22	C12	C23	122.479		C22	C21	H33	120.121
C23	C24	H36	120.121		C24	C23	H35	120.121

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.032
2	C	0.032
3	C	0.032
4	C	0.032
5	C	0.032
6	C	0.032
7	C	0.102
8	C	0.102
9	C	0.102
10	C	0.102
11	C	0.102
12	C	0.102
13	C	-0.163
14	C	-0.163
15	C	-0.163
16	C	-0.163
17	C	-0.163
18	C	-0.163
19	C	-0.163
20	C	-0.163
21	C	-0.163
22	C	-0.163
23	C	-0.163
24	C	-0.163
25	H	0.096
26	H	0.096
27	H	0.096
28	H	0.096
29	H	0.096
30	H	0.096
31	H	0.096
32	H	0.096
33	H	0.096
34	H	0.096
35	H	0.096
36	H	0.096

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -119.164 0.000 0.000 y 0.000 -119.164 0.000 z 0.000 0.000 -143.960

Traceless   x y z x 12.398 0.000 0.000 y 0.000 12.398 0.000 z 0.000 0.000 -24.797

Polar 3z2-r2 -49.593 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	56.766	0.000	0.000
y	0.000	56.766	0.000
z	0.000	0.000	15.541

<r²> (average value of r²) Ų

<r2>	1719.402
(<r2>)1/2	41.466