All results from a given calculation for C₂₄H₁₂ (Coronene)

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-921.695739
Energy at 298.15K	-921.707170
HF Energy	-921.695739
Nuclear repulsion energy	1819.700623

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 BLYP/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	3094	3086	0.00
2	A1g	1580	1576	0.00
3	A1g	1324	1320	0.00
4	A1g	1213	1210	0.00
5	A1g	1020	1017	0.00
6	A1g	470	469	0.00
7	A1u	895	892	0.00
8	A1u	511	509	0.00
9	A2g	3070	3063	0.00
10	A2g	1522	1518	0.00
11	A2g	1228	1225	0.00
12	A2g	916	914	0.00
13	A2g	630	628	0.00
14	A2u	837	835	160.86
15	A2u	547	545	33.83
16	A2u	125	124	6.13
17	B1g	742	740	0.00
18	B1g	160	159	0.00
19	B1u	3075	3067	0.00
20	B1u	1514	1510	0.00
21	B1u	1413	1410	0.00
22	B1u	1151	1148	0.00
23	B1u	664	662	0.00
24	B1u	549	548	0.00
25	B2g	919	917	0.00
26	B2g	763	761	0.00
27	B2g	597	595	0.00
28	B2g	220	219	0.00
29	B2u	3088	3081	0.00
30	B2u	1461	1457	0.00
31	B2u	1332	1329	0.00
32	B2u	1188	1185	0.00
33	B2u	1140	1138	0.00
34	B2u	469	468	0.00
35	E1g	901	899	0.00
35	E1g	901	899	0.00
36	E1g	817	815	0.00
36	E1g	817	815	0.00
37	E1g	647	646	0.00
37	E1g	647	646	0.00
38	E1g	440	439	0.00
38	E1g	440	439	0.00
39	E1g	287	286	0.00
39	E1g	287	286	0.00
40	E1u	3092	3084	173.49
40	E1u	3092	3084	173.47
41	E1u	3071	3064	10.44
41	E1u	3071	3064	10.44
42	E1u	1591	1587	10.98
42	E1u	1591	1587	10.98
43	E1u	1487	1483	1.98
43	E1u	1487	1483	1.98
44	E1u	1371	1368	0.89
44	E1u	1371	1368	0.89
45	E1u	1301	1298	23.09
45	E1u	1301	1298	23.09
46	E1u	1205	1202	1.03
46	E1u	1205	1202	1.04
47	E1u	1131	1128	7.57
47	E1u	1131	1128	7.57
48	E1u	797	795	0.01
48	E1u	797	795	0.01
49	E1u	765	763	4.82
49	E1u	765	763	4.82
50	E1u	375	374	3.69
50	E1u	375	374	3.69
51	E2g	3090	3082	0.00
51	E2g	3090	3082	0.00
52	E2g	3073	3066	0.00
52	E2g	3073	3066	0.00
53	E2g	1584	1580	0.00
53	E2g	1584	1580	0.00
54	E2g	1438	1435	0.00
54	E2g	1438	1435	0.00
55	E2g	1419	1415	0.00
55	E2g	1419	1415	0.00
56	E2g	1376	1372	0.00
56	E2g	1376	1372	0.00
57	E2g	1217	1214	0.00
57	E2g	1217	1214	0.00
58	E2g	1155	1152	0.00
58	E2g	1155	1152	0.00
59	E2g	978	976	0.00
59	E2g	978	976	0.00
60	E2g	673	672	0.00
60	E2g	673	672	0.00
61	E2g	486	485	0.00
61	E2g	486	485	0.00
62	E2g	360	359	0.00
62	E2g	360	359	0.00
63	E2u	911	909	0.00
63	E2u	911	909	0.00
64	E2u	782	780	0.00
64	E2u	782	780	0.00
65	E2u	744	742	0.00
65	E2u	744	742	0.00
66	E2u	532	530	0.00
66	E2u	532	530	0.00
67	E2u	292	291	0.00
67	E2u	292	291	0.00
68	E2u	86	86	0.00
68	E2u	86	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 59184.0 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 59036.1 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 BLYP/6-311G*

A	B	C
0.01099	0.01099	0.00550

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

Geometric Data calculated at BLYP/6-311G*

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.435	0.000
C2	1.242	0.717	0.000
C3	1.242	-0.717	0.000
C4	0.000	-1.435	0.000
C5	-1.242	-0.717	0.000
C6	-1.242	0.717	0.000
C7	0.000	2.868	0.000
C8	2.484	1.434	0.000
C9	2.484	-1.434	0.000
C10	0.000	-2.868	0.000
C11	-2.484	-1.434	0.000
C12	-2.484	1.434	0.000
C13	1.255	3.554	0.000
C14	2.451	2.864	0.000
C15	3.705	0.690	0.000
C16	3.705	-0.690	0.000
C17	2.451	-2.864	0.000
C18	1.255	-3.554	0.000
C19	-1.255	-3.554	0.000
C20	-2.451	-2.864	0.000
C21	-3.705	-0.690	0.000
C22	-3.705	0.690	0.000
C23	-2.451	2.864	0.000
C24	-1.255	3.554	0.000
H25	1.255	4.647	0.000
H26	3.397	3.410	0.000
H27	4.652	1.237	0.000
H28	4.652	-1.237	0.000
H29	3.397	-3.410	0.000
H30	1.255	-4.647	0.000
H31	-1.255	-4.647	0.000
H32	-3.397	-3.410	0.000
H33	-4.652	-1.237	0.000
H34	-4.652	1.237	0.000
H35	-3.397	3.410	0.000
H36	-1.255	4.647	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		1.4346	2.4848	2.8692	2.4848	1.4346	1.4332	2.4836	3.7942	4.3024	3.7942	2.4836	2.4633	2.8370	3.7795	4.2716	4.9480	5.1442	5.1442	4.9480	4.2716	3.7795	2.8370	2.4633	3.4491	3.9301	4.6563	5.3647	5.9174	6.2101	6.2101	5.9174	5.3647	4.6563	3.9301	3.4491
C2	1.4346		1.4346	2.4848	2.8692	2.4848	2.4836	1.4332	2.4836	3.7942	4.3024	3.7942	2.8370	2.4633	2.4633	2.8370	3.7795	4.2716	4.9480	5.1442	5.1442	4.9479	4.2716	3.7795	3.9301	3.4491	3.4491	3.9301	4.6563	5.3647	5.9174	6.2101	6.2101	5.9174	5.3647	4.6563
C3	2.4848	1.4346		1.4346	2.4848	2.8692	3.7942	2.4836	1.4332	2.4836	3.7942	4.3024	4.2716	3.7795	2.8370	2.4633	2.4633	2.8370	3.7795	4.2716	4.9479	5.1442	5.1442	4.9480	5.3647	4.6563	3.9301	3.4491	3.4491	3.9301	4.6563	5.3647	5.9174	6.2101	6.2101	5.9174
C4	2.8692	2.4848	1.4346		1.4346	2.4848	4.3024	3.7942	2.4836	1.4332	2.4836	3.7942	5.1442	4.9480	4.2716	3.7795	2.8370	2.4633	2.4633	2.8370	3.7795	4.2716	4.9480	5.1442	6.2101	5.9174	5.3647	4.6563	3.9301	3.4491	3.4491	3.9301	4.6563	5.3647	5.9174	6.2101
C5	2.4848	2.8692	2.4848	1.4346		1.4346	3.7942	4.3024	3.7942	2.4836	1.4332	2.4836	4.9480	5.1442	5.1442	4.9479	4.2716	3.7795	2.8370	2.4633	2.4633	2.8370	3.7795	4.2716	5.9174	6.2101	6.2101	5.9174	5.3647	4.6563	3.9301	3.4491	3.4491	3.9301	4.6563	5.3647
C6	1.4346	2.4848	2.8692	2.4848	1.4346		2.4836	3.7942	4.3024	3.7942	2.4836	1.4332	3.7795	4.2716	4.9479	5.1442	5.1442	4.9480	4.2716	3.7795	2.8370	2.4633	2.4633	2.8370	4.6563	5.3647	5.9174	6.2101	6.2101	5.9174	5.3647	4.6563	3.9301	3.4491	3.4491	3.9301
C7	1.4332	2.4836	3.7942	4.3024	3.7942	2.4836		2.8678	4.9672	5.7356	4.9672	2.8678	1.4303	2.4507	4.2979	5.1373	6.2336	6.5435	6.5435	6.2336	5.1373	4.2979	2.4507	1.4303	2.1775	3.4405	4.9297	6.2042	7.1384	7.6192	7.6192	7.1384	6.2042	4.9297	3.4405	2.1775
C8	2.4836	1.4332	2.4836	3.7942	4.3024	3.7942	2.8678		2.8678	4.9672	5.7356	4.9672	2.4507	1.4303	1.4303	2.4507	4.2979	5.1373	6.2336	6.5435	6.5435	6.2336	5.1373	4.2979	3.4405	2.1775	2.1775	3.4405	4.9297	6.2042	7.1384	7.6192	7.6192	7.1384	6.2042	4.9297
C9	3.7942	2.4836	1.4332	2.4836	3.7942	4.3024	4.9672	2.8678		2.8678	4.9672	5.7356	5.1373	4.2979	2.4507	1.4303	1.4303	2.4507	4.2979	5.1373	6.2336	6.5435	6.5435	6.2336	6.2042	4.9297	3.4405	2.1775	2.1775	3.4405	4.9297	6.2042	7.1384	7.6192	7.6192	7.1384
C10	4.3024	3.7942	2.4836	1.4332	2.4836	3.7942	5.7356	4.9672	2.8678		2.8678	4.9672	6.5435	6.2336	5.1373	4.2979	2.4507	1.4303	1.4303	2.4507	4.2979	5.1373	6.2336	6.5435	7.6192	7.1384	6.2042	4.9297	3.4405	2.1775	2.1775	3.4405	4.9297	6.2042	7.1384	7.6192
C11	3.7942	4.3024	3.7942	2.4836	1.4332	2.4836	4.9672	5.7356	4.9672	2.8678		2.8678	6.2336	6.5435	6.5435	6.2336	5.1373	4.2979	2.4507	1.4303	1.4303	2.4507	4.2979	5.1373	7.1384	7.6192	7.6192	7.1384	6.2042	4.9297	3.4405	2.1775	2.1775	3.4405	4.9297	6.2042
C12	2.4836	3.7942	4.3024	3.7942	2.4836	1.4332	2.8678	4.9672	5.7356	4.9672	2.8678		4.2979	5.1373	6.2336	6.5435	6.5435	6.2336	5.1373	4.2979	2.4507	1.4303	1.4303	2.4507	4.9297	6.2042	7.1384	7.6192	7.6192	7.1384	6.2042	4.9297	3.4405	2.1775	2.1775	3.4405
C13	2.4633	2.8370	4.2716	5.1442	4.9480	3.7795	1.4303	2.4507	5.1373	6.5435	6.2336	4.2979		1.3809	3.7693	4.9014	6.5286	7.1085	7.5385	7.4110	6.5286	5.7277	3.7693	2.5096	1.0931	2.1474	4.1123	5.8736	7.2867	8.2017	8.5770	8.3755	7.6059	6.3452	4.6545	2.7373
C14	2.8370	2.4633	3.7795	4.9480	5.1442	4.2716	2.4507	1.4303	4.2979	6.2336	6.5435	5.1373	1.3809		2.5096	3.7693	5.7277	6.5286	7.4110	7.5385	7.1085	6.5286	4.9014	3.7693	2.1474	1.0931	2.7373	4.6545	6.3452	7.6059	8.3755	8.5770	8.2017	7.2867	5.8736	4.1123
C15	3.7795	2.4633	2.8370	4.2716	5.1442	4.9479	4.2979	1.4303	2.4507	5.1373	6.5435	6.2336	3.7693	2.5096		1.3809	3.7693	4.9014	6.5286	7.1085	7.5385	7.4110	6.5286	5.7277	4.6545	2.7373	1.0931	2.1474	4.1123	5.8736	7.2867	8.2017	8.5770	8.3755	7.6059	6.3452
C16	4.2716	2.8370	2.4633	3.7795	4.9479	5.1442	5.1373	2.4507	1.4303	4.2979	6.2336	6.5435	4.9014	3.7693	1.3809		2.5096	3.7693	5.7277	6.5286	7.4110	7.5385	7.1085	6.5286	5.8736	4.1123	2.1474	1.0931	2.7373	4.6545	6.3452	7.6059	8.3755	8.5770	8.2017	7.2867
C17	4.9480	3.7795	2.4633	2.8370	4.2716	5.1442	6.2336	4.2979	1.4303	2.4507	5.1373	6.5435	6.5286	5.7277	3.7693	2.5096		1.3809	3.7693	4.9014	6.5286	7.1085	7.5385	7.4110	7.6059	6.3452	4.6545	2.7373	1.0931	2.1474	4.1123	5.8736	7.2867	8.2017	8.5770	8.3755
C18	5.1442	4.2716	2.8370	2.4633	3.7795	4.9480	6.5435	5.1373	2.4507	1.4303	4.2979	6.2336	7.1085	6.5286	4.9014	3.7693	1.3809		2.5096	3.7693	5.7277	6.5286	7.4110	7.5385	8.2017	7.2867	5.8736	4.1123	2.1474	1.0931	2.7373	4.6545	6.3452	7.6059	8.3755	8.5770
C19	5.1442	4.9480	3.7795	2.4633	2.8370	4.2716	6.5435	6.2336	4.2979	1.4303	2.4507	5.1373	7.5385	7.4110	6.5286	5.7277	3.7693	2.5096		1.3809	3.7693	4.9014	6.5286	7.1085	8.5770	8.3755	7.6059	6.3452	4.6545	2.7373	1.0931	2.1474	4.1123	5.8736	7.2867	8.2017
C20	4.9480	5.1442	4.2716	2.8370	2.4633	3.7795	6.2336	6.5435	5.1373	2.4507	1.4303	4.2979	7.4110	7.5385	7.1085	6.5286	4.9014	3.7693	1.3809		2.5096	3.7693	5.7277	6.5286	8.3755	8.5770	8.2017	7.2867	5.8736	4.1123	2.1474	1.0931	2.7373	4.6545	6.3452	7.6059
C21	4.2716	5.1442	4.9479	3.7795	2.4633	2.8370	5.1373	6.5435	6.2336	4.2979	1.4303	2.4507	6.5286	7.1085	7.5385	7.4110	6.5286	5.7277	3.7693	2.5096		1.3809	3.7693	4.9014	7.2867	8.2017	8.5770	8.3755	7.6059	6.3452	4.6545	2.7373	1.0931	2.1474	4.1123	5.8736
C22	3.7795	4.9479	5.1442	4.2716	2.8370	2.4633	4.2979	6.2336	6.5435	5.1373	2.4507	1.4303	5.7277	6.5286	7.4110	7.5385	7.1085	6.5286	4.9014	3.7693	1.3809		2.5096	3.7693	6.3452	7.6059	8.3755	8.5770	8.2017	7.2867	5.8736	4.1123	2.1474	1.0931	2.7373	4.6545
C23	2.8370	4.2716	5.1442	4.9480	3.7795	2.4633	2.4507	5.1373	6.5435	6.2336	4.2979	1.4303	3.7693	4.9014	6.5286	7.1085	7.5385	7.4110	6.5286	5.7277	3.7693	2.5096		1.3809	4.1123	5.8736	7.2867	8.2017	8.5770	8.3755	7.6059	6.3452	4.6545	2.7373	1.0931	2.1474
C24	2.4633	3.7795	4.9480	5.1442	4.2716	2.8370	1.4303	4.2979	6.2336	6.5435	5.1373	2.4507	2.5096	3.7693	5.7277	6.5286	7.4110	7.5385	7.1085	6.5286	4.9014	3.7693	1.3809		2.7373	4.6545	6.3452	7.6059	8.3755	8.5770	8.2017	7.2867	5.8736	4.1123	2.1474	1.0931
H25	3.4491	3.9301	5.3647	6.2101	5.9174	4.6563	2.1775	3.4405	6.2042	7.6192	7.1384	4.9297	1.0931	2.1474	4.6545	5.8736	7.6059	8.2017	8.5770	8.3755	7.2867	6.3452	4.1123	2.7373		2.4742	4.8138	6.7948	8.3378	9.2948	9.6276	9.3043	8.3378	6.8206	4.8138	2.5094
H26	3.9301	3.4491	4.6563	5.9174	6.2101	5.3647	3.4405	2.1775	4.9297	7.1384	7.6192	6.2042	2.1474	1.0931	2.7373	4.1123	6.3452	7.2867	8.3755	8.5770	8.2017	7.6059	5.8736	4.6545	2.4742		2.5094	4.8138	6.8206	8.3378	9.3043	9.6276	9.2948	8.3378	6.7948	4.8138
H27	4.6563	3.4491	3.9301	5.3647	6.2101	5.9174	4.9297	2.1775	3.4405	6.2042	7.6192	7.1384	4.1123	2.7373	1.0931	2.1474	4.6545	5.8736	7.6059	8.2017	8.5770	8.3755	7.2867	6.3452	4.8138	2.5094		2.4742	4.8138	6.7948	8.3378	9.2948	9.6276	9.3043	8.3378	6.8206
H28	5.3647	3.9301	3.4491	4.6563	5.9174	6.2101	6.2042	3.4405	2.1775	4.9297	7.1384	7.6192	5.8736	4.6545	2.1474	1.0931	2.7373	4.1123	6.3452	7.2867	8.3755	8.5770	8.2017	7.6059	6.7948	4.8138	2.4742		2.5094	4.8138	6.8206	8.3378	9.3043	9.6276	9.2948	8.3378
H29	5.9174	4.6563	3.4491	3.9301	5.3647	6.2101	7.1384	4.9297	2.1775	3.4405	6.2042	7.6192	7.2867	6.3452	4.1123	2.7373	1.0931	2.1474	4.6545	5.8736	7.6059	8.2017	8.5770	8.3755	8.3378	6.8206	4.8138	2.5094		2.4742	4.8138	6.7948	8.3378	9.2948	9.6276	9.3043
H30	6.2101	5.3647	3.9301	3.4491	4.6563	5.9174	7.6192	6.2042	3.4405	2.1775	4.9297	7.1384	8.2017	7.6059	5.8736	4.6545	2.1474	1.0931	2.7373	4.1123	6.3452	7.2867	8.3755	8.5770	9.2948	8.3378	6.7948	4.8138	2.4742		2.5094	4.8138	6.8206	8.3378	9.3043	9.6276
H31	6.2101	5.9174	4.6563	3.4491	3.9301	5.3647	7.6192	7.1384	4.9297	2.1775	3.4405	6.2042	8.5770	8.3755	7.2867	6.3452	4.1123	2.7373	1.0931	2.1474	4.6545	5.8736	7.6059	8.2017	9.6276	9.3043	8.3378	6.8206	4.8138	2.5094		2.4742	4.8138	6.7948	8.3378	9.2948
H32	5.9174	6.2101	5.3647	3.9301	3.4491	4.6563	7.1384	7.6192	6.2042	3.4405	2.1775	4.9297	8.3755	8.5770	8.2017	7.6059	5.8736	4.6545	2.1474	1.0931	2.7373	4.1123	6.3452	7.2867	9.3043	9.6276	9.2948	8.3378	6.7948	4.8138	2.4742		2.5094	4.8138	6.8206	8.3378
H33	5.3647	6.2101	5.9174	4.6563	3.4491	3.9301	6.2042	7.6192	7.1384	4.9297	2.1775	3.4405	7.6059	8.2017	8.5770	8.3755	7.2867	6.3452	4.1123	2.7373	1.0931	2.1474	4.6545	5.8736	8.3378	9.2948	9.6276	9.3043	8.3378	6.8206	4.8138	2.5094		2.4742	4.8138	6.7948
H34	4.6563	5.9174	6.2101	5.3647	3.9301	3.4491	4.9297	7.1384	7.6192	6.2042	3.4405	2.1775	6.3452	7.2867	8.3755	8.5770	8.2017	7.6059	5.8736	4.6545	2.1474	1.0931	2.7373	4.1123	6.8206	8.3378	9.3043	9.6276	9.2948	8.3378	6.7948	4.8138	2.4742		2.5094	4.8138
H35	3.9301	5.3647	6.2101	5.9174	4.6563	3.4491	3.4405	6.2042	7.6192	7.1384	4.9297	2.1775	4.6545	5.8736	7.6059	8.2017	8.5770	8.3755	7.2867	6.3452	4.1123	2.7373	1.0931	2.1474	4.8138	6.7948	8.3378	9.2948	9.6276	9.3043	8.3378	6.8206	4.8138	2.5094		2.4742
H36	3.4491	4.6563	5.9174	6.2101	5.3647	3.9301	2.1775	4.9297	7.1384	7.6192	6.2042	3.4405	2.7373	4.1123	6.3452	7.2867	8.3755	8.5770	8.2017	7.6059	5.8736	4.6545	2.1474	1.0931	2.5094	4.8138	6.8206	8.3378	9.3043	9.6276	9.2948	8.3378	6.7948	4.8138	2.4742

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	118.682		C1	C7	C24	118.682
C2	C1	C6	120.000		C2	C1	C7	120.000
C2	C3	C4	120.000		C2	C3	C9	120.000
C2	C8	C14	118.682		C2	C8	C15	118.682
C3	C2	C8	120.000		C3	C4	C5	120.000
C3	C4	C10	120.000		C3	C9	C16	118.682
C3	C9	C17	118.682		C4	C3	C9	120.000
C4	C5	C6	120.000		C4	C5	C11	120.000
C4	C10	C18	118.682		C4	C10	C19	118.682
C5	C4	C10	120.000		C5	C6	C12	120.000
C5	C11	C20	118.682		C5	C11	C21	118.682
C6	C1	C7	120.000		C6	C5	C11	120.000
C6	C12	C22	118.682		C6	C12	C23	118.682
C7	C13	C14	121.318		C7	C13	H25	118.677
C7	C24	C23	121.318		C7	C24	H36	118.677
C8	C14	C13	121.318		C8	C14	H26	118.677
C8	C15	C16	121.318		C8	C15	H27	118.677
C9	C16	C15	121.318		C9	C16	H28	118.677
C9	C17	C18	121.318		C9	C17	H29	118.677
C10	C18	C17	121.318		C10	C18	H30	118.677
C10	C19	C20	121.318		C10	C19	H31	118.677
C11	C20	C19	121.318		C11	C20	H32	118.677
C11	C21	C22	121.318		C11	C21	H33	118.677
C12	C22	C21	121.318		C12	C22	H34	118.677
C12	C23	C24	121.318		C12	C23	H35	118.677
C13	C7	C24	122.635		C13	C14	H26	120.005
C14	C8	C15	122.636		C14	C13	H25	120.005
C15	C16	H28	120.005		C16	C9	C17	122.636
C16	C15	H27	120.005		C17	C18	H30	120.005
C18	C10	C19	122.635		C18	C17	H29	120.005
C19	C20	H32	120.005		C20	C11	C21	122.636
C20	C19	H31	120.005		C21	C22	H34	120.005
C22	C12	C23	122.636		C22	C21	H33	120.005
C23	C24	H36	120.005		C24	C23	H35	120.005

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/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	0.087
8	C	0.087
9	C	0.087
10	C	0.087
11	C	0.087
12	C	0.087
13	C	-0.214
14	C	-0.214
15	C	-0.214
16	C	-0.214
17	C	-0.214
18	C	-0.214
19	C	-0.214
20	C	-0.214
21	C	-0.214
22	C	-0.214
23	C	-0.214
24	C	-0.214
25	H	0.174
26	H	0.174
27	H	0.174
28	H	0.174
29	H	0.174
30	H	0.174
31	H	0.174
32	H	0.174
33	H	0.174
34	H	0.174
35	H	0.174
36	H	0.174

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -118.739 0.000 0.000 y 0.000 -118.739 0.000 z 0.000 0.000 -145.394

Traceless   x y z x 13.328 0.000 0.000 y 0.000 13.328 0.000 z 0.000 0.000 -26.655

Polar 3z2-r2 -53.310 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	58.396	0.000	0.000
y	0.000	58.396	0.000
z	0.000	0.000	12.869

<r²> (average value of r²) Ų

<r2>	1750.878
(<r2>)1/2	41.843