All results from a given calculation for C₂₄H₁₂ (Coronene)

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-921.544626
Energy at 298.15K	-921.556011
HF Energy	-921.544626
Nuclear repulsion energy	1829.420537

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 B97D3/TZVP

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	3130	3085	0.00
2	Ag	3126	3081	0.00
3	Ag	3111	3066	0.00
4	Ag	1609	1586	0.00
5	Ag	1599	1576	0.00
6	Ag	1454	1433	0.00
7	Ag	1441	1420	0.00
8	Ag	1398	1378	0.00
9	Ag	1355	1335	0.00
10	Ag	1234	1216	0.00
11	Ag	1227	1210	0.00
12	Ag	1162	1145	0.00
13	Ag	1035	1020	0.00
14	Ag	996	982	0.00
15	Ag	683	674	0.00
16	Ag	493	486	0.00
17	Ag	487	480	0.00
18	Ag	367	362	0.00
19	Au	923	909	0.00
20	Au	909	896	0.00
21	Au	782	771	0.00
22	Au	712	701	0.00
23	Au	498	491	0.00
24	Au	497	490	0.00
25	Au	284	280	0.00
26	Au	80	79	0.00
27	B1g	915	902	0.00
28	B1g	814	802	0.00
29	B1g	745	735	0.00
30	B1g	612	604	0.00
31	B1g	426	420	0.00
32	B1g	273	269	0.00
33	B1g	154	152	0.00
34	B1u	3128	3083	119.19
35	B1u	3111	3067	0.05
36	B1u	3109	3064	7.06
37	B1u	1613	1589	7.28
38	B1u	1544	1522	0.00
39	B1u	1501	1480	2.75
40	B1u	1420	1400	0.00
41	B1u	1399	1379	0.69
42	B1u	1320	1301	22.12
43	B1u	1217	1200	0.97
44	B1u	1169	1152	0.00
45	B1u	1140	1124	9.87
46	B1u	816	804	0.01
47	B1u	775	764	4.84
48	B1u	674	664	0.00
49	B1u	559	551	0.00
50	B1u	381	376	4.01
51	B2g	924	911	0.00
52	B2g	914	901	0.00
53	B2g	814	802	0.00
54	B2g	789	778	0.00
55	B2g	613	604	0.00
56	B2g	554	546	0.00
57	B2g	425	418	0.00
58	B2g	273	269	0.00
59	B2g	212	209	0.00
60	B2u	3128	3083	117.75
61	B2u	3125	3080	1.35
62	B2u	3109	3064	7.08
63	B2u	1612	1589	7.33
64	B2u	1502	1480	2.75
65	B2u	1484	1463	0.00
66	B2u	1399	1379	0.69
67	B2u	1357	1337	0.00
68	B2u	1320	1301	22.07
69	B2u	1217	1200	0.96
70	B2u	1212	1194	0.00
71	B2u	1149	1132	0.00
72	B2u	1139	1123	9.89
73	B2u	816	805	0.01
74	B2u	774	763	4.81
75	B2u	476	469	0.00
76	B2u	382	376	4.03
77	B3g	3127	3082	0.00
78	B3g	3110	3066	0.00
79	B3g	3108	3063	0.00
80	B3g	1610	1587	0.00
81	B3g	1540	1518	0.00
82	B3g	1454	1433	0.00
83	B3g	1441	1420	0.00
84	B3g	1398	1378	0.00
85	B3g	1238	1220	0.00
86	B3g	1234	1216	0.00
87	B3g	1162	1146	0.00
88	B3g	997	982	0.00
89	B3g	930	917	0.00
90	B3g	683	673	0.00
91	B3g	639	630	0.00
92	B3g	494	487	0.00
93	B3g	367	362	0.00
94	B3u	924	911	0.05
95	B3u	828	816	154.55
96	B3u	780	768	0.00
97	B3u	708	698	0.03
98	B3u	520	513	29.18
99	B3u	499	492	0.17
100	B3u	284	280	0.00
101	B3u	115	113	5.85
102	B3u	80	79	0.00

Unscaled Zero Point Vibrational Energy (zpe) 59696.5 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 58836.8 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 B97D3/TZVP

A	B	C
0.01111	0.01111	0.00556

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

Geometric Data calculated at B97D3/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.426
C2	0.000	1.235	0.713
C3	0.000	1.235	-0.713
C4	0.000	0.000	-1.426
C5	0.000	-1.235	-0.713
C6	0.000	-1.235	0.713
C7	0.000	0.000	2.851
C8	0.000	2.469	1.426
C9	0.000	2.469	-1.426
C10	0.000	0.000	-2.851
C11	0.000	-2.469	-1.426
C12	0.000	-2.469	1.426
C13	0.000	1.248	3.536
C14	0.000	2.438	2.848
C15	0.000	3.686	0.687
C16	0.000	3.686	-0.687
C17	0.000	2.438	-2.848
C18	0.000	1.248	-3.536
C19	0.000	-1.248	-3.536
C20	0.000	-2.438	-2.848
C21	0.000	-3.686	-0.687
C22	0.000	-3.686	0.687
C23	0.000	-2.438	2.848
C24	0.000	-1.248	3.536
H25	0.000	1.244	4.624
H26	0.000	3.382	3.390
H27	0.000	4.627	1.234
H28	0.000	4.627	-1.234
H29	0.000	3.382	-3.390
H30	0.000	1.244	-4.624
H31	0.000	-1.244	-4.624
H32	0.000	-3.382	-3.390
H33	0.000	-4.627	-1.234
H34	0.000	-4.627	1.234
H35	0.000	-3.382	3.390
H36	0.000	-1.244	4.624

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		1.4265	2.4707	2.8529	2.4707	1.4265	1.4249	2.4693	3.7726	4.2778	3.7726	2.4693	2.4507	2.8226	3.7592	4.2490	4.9214	5.1167	5.1167	4.9214	4.2490	3.7592	2.8226	2.4507	3.4311	3.9108	4.6306	5.3373	5.8853	6.1772	6.1772	5.8853	5.3373	4.6306	3.9108	3.4311
C2	1.4265		1.4265	2.4707	2.8529	2.4707	2.4693	1.4249	2.4694	3.7726	4.2778	3.7725	2.8226	2.4507	2.4506	2.8225	3.7593	4.2491	4.9214	5.1167	5.1166	4.9213	4.2490	3.7593	3.9109	3.4312	3.4311	3.9108	4.6308	5.3374	5.8851	6.1772	6.1771	5.8851	5.3373	4.6306
C3	2.4707	1.4265		1.4265	2.4707	2.8529	3.7726	2.4694	1.4249	2.4693	3.7725	4.2778	4.2491	3.7593	2.8225	2.4506	2.4507	2.8226	3.7593	4.2490	4.9213	5.1166	5.1167	4.9214	5.3374	4.6308	3.9108	3.4311	3.4312	3.9109	4.6306	5.3373	5.8851	6.1771	6.1772	5.8851
C4	2.8529	2.4707	1.4265		1.4265	2.4707	4.2778	3.7726	2.4693	1.4249	2.4693	3.7726	5.1167	4.9214	4.2490	3.7592	2.8226	2.4507	2.4507	2.8226	3.7592	4.2490	4.9214	5.1167	6.1772	5.8853	5.3373	4.6306	3.9108	3.4311	3.4311	3.9108	4.6306	5.3373	5.8853	6.1772
C5	2.4707	2.8529	2.4707	1.4265		1.4265	3.7726	4.2778	3.7725	2.4693	1.4249	2.4694	4.9214	5.1167	5.1166	4.9213	4.2490	3.7593	2.8226	2.4507	2.4506	2.8225	3.7593	4.2491	5.8851	6.1772	6.1771	5.8851	5.3373	4.6306	3.9109	3.4312	3.4311	3.9108	4.6308	5.3374
C6	1.4265	2.4707	2.8529	2.4707	1.4265		2.4693	3.7725	4.2778	3.7726	2.4694	1.4249	3.7593	4.2490	4.9213	5.1166	5.1167	4.9214	4.2491	3.7593	2.8225	2.4506	2.4507	2.8226	4.6306	5.3373	5.8851	6.1771	6.1772	5.8851	5.3374	4.6308	3.9108	3.4311	3.4312	3.9109
C7	1.4249	2.4693	3.7726	4.2778	3.7726	2.4693		2.8513	4.9387	5.7027	4.9387	2.8513	1.4230	2.4382	4.2742	5.1096	6.1994	6.5079	6.5079	6.1994	5.1096	4.2742	2.4382	1.4230	2.1657	3.4249	4.9011	6.1725	7.0988	7.5783	7.5783	7.0988	6.1725	4.9011	3.4249	2.1657
C8	2.4693	1.4249	2.4694	3.7726	4.2778	3.7725	2.8513		2.8515	4.9387	5.7027	4.9386	2.4382	1.4231	1.4231	2.4383	4.2743	5.1098	6.1994	6.5079	6.5078	6.1993	5.1096	4.2741	3.4250	2.1659	2.1658	3.4250	4.9013	6.1727	7.0986	7.5783	7.5782	7.0985	6.1724	4.9009
C9	3.7726	2.4694	1.4249	2.4693	3.7725	4.2778	4.9387	2.8515		2.8513	4.9386	5.7027	5.1098	4.2743	2.4383	1.4231	1.4231	2.4382	4.2741	5.1096	6.1993	6.5078	6.5079	6.1994	6.1727	4.9013	3.4250	2.1658	2.1659	3.4250	4.9009	6.1724	7.0985	7.5782	7.5783	7.0986
C10	4.2778	3.7726	2.4693	1.4249	2.4693	3.7726	5.7027	4.9387	2.8513		2.8513	4.9387	6.5079	6.1994	5.1096	4.2742	2.4382	1.4230	1.4230	2.4382	4.2742	5.1096	6.1994	6.5079	7.5783	7.0988	6.1725	4.9011	3.4249	2.1657	2.1657	3.4249	4.9011	6.1725	7.0988	7.5783
C11	3.7726	4.2778	3.7725	2.4693	1.4249	2.4694	4.9387	5.7027	4.9386	2.8513		2.8515	6.1994	6.5079	6.5078	6.1993	5.1096	4.2741	2.4382	1.4231	1.4231	2.4383	4.2743	5.1098	7.0986	7.5783	7.5782	7.0985	6.1724	4.9009	3.4250	2.1659	2.1658	3.4250	4.9013	6.1727
C12	2.4693	3.7725	4.2778	3.7726	2.4694	1.4249	2.8513	4.9386	5.7027	4.9387	2.8515		4.2741	5.1096	6.1993	6.5078	6.5079	6.1994	5.1098	4.2743	2.4383	1.4231	1.4231	2.4382	4.9009	6.1724	7.0985	7.5782	7.5783	7.0986	6.1727	4.9013	3.4250	2.1658	2.1659	3.4250
C13	2.4507	2.8226	4.2491	5.1167	4.9214	3.7593	1.4230	2.4382	5.1098	6.5079	6.1994	4.2741		1.3748	3.7495	4.8765	6.4944	7.0717	7.4990	7.3719	6.4942	5.6968	3.7494	2.4953	1.0883	2.1397	4.0883	5.8458	7.2472	8.1599	8.5319	8.3307	7.5672	6.3090	4.6322	2.7190
C14	2.8226	2.4507	3.7593	4.9214	5.1167	4.2490	2.4382	1.4231	4.2743	6.1994	6.5079	5.1096	1.3748		2.4954	3.7495	5.6969	6.4944	7.3719	7.4990	7.0715	6.4942	4.8764	3.7494	2.1398	1.0883	2.7193	4.6324	6.3093	7.5674	8.3306	8.5320	8.1598	7.2469	5.8456	4.0881
C15	3.7592	2.4506	2.8225	4.2490	5.1166	4.9213	4.2742	1.4231	2.4383	5.1096	6.5078	6.1993	3.7495	2.4954		1.3748	3.7495	4.8765	6.4942	7.0715	7.4988	7.3717	6.4942	5.6968	4.6325	2.7194	1.0883	2.1397	4.0885	5.8459	7.2468	8.1598	8.5318	8.3305	7.5672	6.3089
C16	4.2490	2.8225	2.4506	3.7592	4.9213	5.1166	5.1096	2.4383	1.4231	4.2742	6.1993	6.5078	4.8765	3.7495	1.3748		2.4954	3.7495	5.6968	6.4942	7.3717	7.4988	7.0715	6.4942	5.8459	4.0885	2.1397	1.0883	2.7194	4.6325	6.3089	7.5672	8.3305	8.5318	8.1598	7.2468
C17	4.9214	3.7593	2.4507	2.8226	4.2490	5.1167	6.1994	4.2743	1.4231	2.4382	5.1096	6.5079	6.4944	5.6969	3.7495	2.4954		1.3748	3.7494	4.8764	6.4942	7.0715	7.4990	7.3719	7.5674	6.3093	4.6324	2.7193	1.0883	2.1398	4.0881	5.8456	7.2469	8.1598	8.5320	8.3306
C18	5.1167	4.2491	2.8226	2.4507	3.7593	4.9214	6.5079	5.1098	2.4382	1.4230	4.2741	6.1994	7.0717	6.4944	4.8765	3.7495	1.3748		2.4953	3.7494	5.6968	6.4942	7.3719	7.4990	8.1599	7.2472	5.8458	4.0883	2.1397	1.0883	2.7190	4.6322	6.3090	7.5672	8.3307	8.5319
C19	5.1167	4.9214	3.7593	2.4507	2.8226	4.2491	6.5079	6.1994	4.2741	1.4230	2.4382	5.1098	7.4990	7.3719	6.4942	5.6968	3.7494	2.4953		1.3748	3.7495	4.8765	6.4944	7.0717	8.5319	8.3307	7.5672	6.3090	4.6322	2.7190	1.0883	2.1397	4.0883	5.8458	7.2472	8.1599
C20	4.9214	5.1167	4.2490	2.8226	2.4507	3.7593	6.1994	6.5079	5.1096	2.4382	1.4231	4.2743	7.3719	7.4990	7.0715	6.4942	4.8764	3.7494	1.3748		2.4954	3.7495	5.6969	6.4944	8.3306	8.5320	8.1598	7.2469	5.8456	4.0881	2.1398	1.0883	2.7193	4.6324	6.3093	7.5674
C21	4.2490	5.1166	4.9213	3.7592	2.4506	2.8225	5.1096	6.5078	6.1993	4.2742	1.4231	2.4383	6.4942	7.0715	7.4988	7.3717	6.4942	5.6968	3.7495	2.4954		1.3748	3.7495	4.8765	7.2468	8.1598	8.5318	8.3305	7.5672	6.3089	4.6325	2.7194	1.0883	2.1397	4.0885	5.8459
C22	3.7592	4.9213	5.1166	4.2490	2.8225	2.4506	4.2742	6.1993	6.5078	5.1096	2.4383	1.4231	5.6968	6.4942	7.3717	7.4988	7.0715	6.4942	4.8765	3.7495	1.3748		2.4954	3.7495	6.3089	7.5672	8.3305	8.5318	8.1598	7.2468	5.8459	4.0885	2.1397	1.0883	2.7194	4.6325
C23	2.8226	4.2490	5.1167	4.9214	3.7593	2.4507	2.4382	5.1096	6.5079	6.1994	4.2743	1.4231	3.7494	4.8764	6.4942	7.0715	7.4990	7.3719	6.4944	5.6969	3.7495	2.4954		1.3748	4.0881	5.8456	7.2469	8.1598	8.5320	8.3306	7.5674	6.3093	4.6324	2.7193	1.0883	2.1398
C24	2.4507	3.7593	4.9214	5.1167	4.2491	2.8226	1.4230	4.2741	6.1994	6.5079	5.1098	2.4382	2.4953	3.7494	5.6968	6.4942	7.3719	7.4990	7.0717	6.4944	4.8765	3.7495	1.3748		2.7190	4.6322	6.3090	7.5672	8.3307	8.5319	8.1599	7.2472	5.8458	4.0883	2.1397	1.0883
H25	3.4311	3.9109	5.3374	6.1772	5.8851	4.6306	2.1657	3.4250	6.1727	7.5783	7.0986	4.9009	1.0883	2.1398	4.6325	5.8459	7.5674	8.1599	8.5319	8.3306	7.2468	6.3089	4.0881	2.7190		2.4689	4.7887	6.7649	8.2943	9.2482	9.5771	9.2535	8.2938	6.7791	4.7882	2.4882
H26	3.9108	3.4312	4.6308	5.8853	6.1772	5.3373	3.4249	2.1659	4.9013	7.0988	7.5783	6.1724	2.1397	1.0883	2.7194	4.0885	6.3093	7.2472	8.3307	8.5320	8.1598	7.5672	5.8456	4.6322	2.4689		2.4888	4.7887	6.7796	8.2943	9.2535	9.5772	9.2481	8.2939	6.7646	4.7882
H27	4.6306	3.4311	3.9108	5.3373	6.1771	5.8851	4.9011	2.1658	3.4250	6.1725	7.5782	7.0985	4.0883	2.7193	1.0883	2.1397	4.6324	5.8458	7.5672	8.1598	8.5318	8.3305	7.2469	6.3090	4.7887	2.4888		2.4688	4.7887	6.7649	8.2938	9.2481	9.5770	9.2533	8.2939	6.7791
H28	5.3373	3.9108	3.4311	4.6306	5.8851	6.1771	6.1725	3.4250	2.1658	4.9011	7.0985	7.5782	5.8458	4.6324	2.1397	1.0883	2.7193	4.0883	6.3090	7.2469	8.3305	8.5318	8.1598	7.5672	6.7649	4.7887	2.4688		2.4888	4.7887	6.7791	8.2939	9.2533	9.5770	9.2481	8.2938
H29	5.8853	4.6308	3.4312	3.9108	5.3373	6.1772	7.0988	4.9013	2.1659	3.4249	6.1724	7.5783	7.2472	6.3093	4.0885	2.7194	1.0883	2.1397	4.6322	5.8456	7.5672	8.1598	8.5320	8.3307	8.2943	6.7796	4.7887	2.4888		2.4689	4.7882	6.7646	8.2939	9.2481	9.5772	9.2535
H30	6.1772	5.3374	3.9109	3.4311	4.6306	5.8851	7.5783	6.1727	3.4250	2.1657	4.9009	7.0986	8.1599	7.5674	5.8459	4.6325	2.1398	1.0883	2.7190	4.0881	6.3089	7.2468	8.3306	8.5319	9.2482	8.2943	6.7649	4.7887	2.4689		2.4882	4.7882	6.7791	8.2938	9.2535	9.5771
H31	6.1772	5.8851	4.6306	3.4311	3.9109	5.3374	7.5783	7.0986	4.9009	2.1657	3.4250	6.1727	8.5319	8.3306	7.2468	6.3089	4.0881	2.7190	1.0883	2.1398	4.6325	5.8459	7.5674	8.1599	9.5771	9.2535	8.2938	6.7791	4.7882	2.4882		2.4689	4.7887	6.7649	8.2943	9.2482
H32	5.8853	6.1772	5.3373	3.9108	3.4312	4.6308	7.0988	7.5783	6.1724	3.4249	2.1659	4.9013	8.3307	8.5320	8.1598	7.5672	5.8456	4.6322	2.1397	1.0883	2.7194	4.0885	6.3093	7.2472	9.2535	9.5772	9.2481	8.2939	6.7646	4.7882	2.4689		2.4888	4.7887	6.7796	8.2943
H33	5.3373	6.1771	5.8851	4.6306	3.4311	3.9108	6.1725	7.5782	7.0985	4.9011	2.1658	3.4250	7.5672	8.1598	8.5318	8.3305	7.2469	6.3090	4.0883	2.7193	1.0883	2.1397	4.6324	5.8458	8.2938	9.2481	9.5770	9.2533	8.2939	6.7791	4.7887	2.4888		2.4688	4.7887	6.7649
H34	4.6306	5.8851	6.1771	5.3373	3.9108	3.4311	4.9011	7.0985	7.5782	6.1725	3.4250	2.1658	6.3090	7.2469	8.3305	8.5318	8.1598	7.5672	5.8458	4.6324	2.1397	1.0883	2.7193	4.0883	6.7791	8.2939	9.2533	9.5770	9.2481	8.2938	6.7649	4.7887	2.4688		2.4888	4.7887
H35	3.9108	5.3373	6.1772	5.8853	4.6308	3.4312	3.4249	6.1724	7.5783	7.0988	4.9013	2.1659	4.6322	5.8456	7.5672	8.1598	8.5320	8.3307	7.2472	6.3093	4.0885	2.7194	1.0883	2.1397	4.7882	6.7646	8.2939	9.2481	9.5772	9.2535	8.2943	6.7796	4.7887	2.4888		2.4689
H36	3.4311	4.6306	5.8851	6.1772	5.3374	3.9109	2.1657	4.9009	7.0986	7.5783	6.1727	3.4250	2.7190	4.0881	6.3089	7.2468	8.3306	8.5319	8.1599	7.5674	5.8459	4.6325	2.1398	1.0883	2.4882	4.7882	6.7791	8.2938	9.2535	9.5771	9.2482	8.2943	6.7649	4.7887	2.4689

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	120.000		C1	C2	C8	119.998
C1	C6	C5	120.000		C1	C6	C12	119.998
C1	C7	C13	118.749		C1	C7	C24	118.749
C2	C1	C6	120.001		C2	C1	C7	120.000
C2	C3	C4	120.000		C2	C3	C9	120.002
C2	C8	C14	118.750		C2	C8	C15	118.743
C3	C2	C8	120.002		C3	C4	C5	120.001
C3	C4	C10	120.000		C3	C9	C16	118.743
C3	C9	C17	118.750		C4	C3	C9	119.998
C4	C5	C6	120.000		C4	C5	C11	119.998
C4	C10	C18	118.749		C4	C10	C19	118.749
C5	C4	C10	120.000		C5	C6	C12	120.002
C5	C11	C20	118.750		C5	C11	C21	118.743
C6	C1	C7	120.000		C6	C5	C11	120.002
C6	C12	C22	118.743		C6	C12	C23	118.750
C7	C13	C14	121.251		C7	C13	H25	118.563
C7	C24	C23	121.251		C7	C24	H36	118.563
C8	C14	C13	121.252		C8	C14	H26	118.579
C8	C15	C16	121.255		C8	C15	H27	118.569
C9	C16	C15	121.255		C9	C16	H28	118.569
C9	C17	C18	121.252		C9	C17	H29	118.579
C10	C18	C17	121.251		C10	C18	H30	118.563
C10	C19	C20	121.251		C10	C19	H31	118.563
C11	C20	C19	121.252		C11	C20	H32	118.579
C11	C21	C22	121.255		C11	C21	H33	118.569
C12	C22	C21	121.255		C12	C22	H34	118.569
C12	C23	C24	121.252		C12	C23	H35	118.579
C13	C7	C24	122.501		C13	C14	H26	120.169
C14	C8	C15	122.507		C14	C13	H25	120.186
C15	C16	H28	120.176		C16	C9	C17	122.507
C16	C15	H27	120.176		C17	C18	H30	120.186
C18	C10	C19	122.501		C18	C17	H29	120.169
C19	C20	H32	120.169		C20	C11	C21	122.507
C20	C19	H31	120.186		C21	C22	H34	120.176
C22	C12	C23	122.507		C22	C21	H33	120.176
C23	C24	H36	120.186		C24	C23	H35	120.169

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.184
2	C	0.181
3	C	0.181
4	C	0.184
5	C	0.181
6	C	0.181
7	C	0.049
8	C	0.045
9	C	0.045
10	C	0.049
11	C	0.045
12	C	0.045
13	C	-0.182
14	C	-0.180
15	C	-0.179
16	C	-0.179
17	C	-0.180
18	C	-0.182
19	C	-0.182
20	C	-0.180
21	C	-0.179
22	C	-0.179
23	C	-0.180
24	C	-0.182
25	H	0.066
26	H	0.066
27	H	0.066
28	H	0.066
29	H	0.066
30	H	0.066
31	H	0.066
32	H	0.066
33	H	0.066
34	H	0.066
35	H	0.066
36	H	0.066

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 -144.340 0.000 0.000 y 0.000 -118.526 0.000 z 0.000 0.000 -118.524

Traceless   x y z x -25.815 0.000 0.000 y 0.000 12.907 0.000 z 0.000 0.000 12.908

Polar 3z2-r2 25.817 x2-y2 -25.814 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	17.284	0.000	0.000
y	0.000	58.884	0.000
z	0.000	0.000	58.888

<r²> (average value of r²) Ų

<r2>	1732.715
(<r2>)1/2	41.626