All results from a given calculation for C₂₄H₁₂ (Coronene)

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-921.675447
Energy at 298.15K	-921.687446
HF Energy	-921.675447
Nuclear repulsion energy	1842.178547

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 B1B95/6-311G*

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	3210	3078	0.00
2	A1g	1673	1604	0.00
3	A1g	1413	1354	0.00
4	A1g	1259	1207	0.00
5	A1g	1058	1015	0.00
6	A1g	492	472	0.00
7	A1u	952	912	0.00
8	A1u	531	509	0.00
9	A2g	3189	3057	0.00
10	A2g	1602	1535	0.00
11	A2g	1262	1210	0.00
12	A2g	935	896	0.00
13	A2g	626	600	0.00
14	A2u	875	839	176.32
15	A2u	560	536	38.67
16	A2u	128	122	7.49
17	B1g	775	743	0.00
18	B1g	165	158	0.00
19	B1u	3191	3059	0.00
20	B1u	1618	1551	0.00
21	B1u	1454	1394	0.00
22	B1u	1184	1135	0.00
23	B1u	682	654	0.00
24	B1u	561	538	0.00
25	B2g	978	937	0.00
26	B2g	738	708	0.00
27	B2g	578	554	0.00
28	B2g	225	215	0.00
29	B2u	3208	3075	0.00
30	B2u	1557	1492	0.00
31	B2u	1402	1344	0.00
32	B2u	1234	1183	0.00
33	B2u	1166	1118	0.00
34	B2u	475	455	0.00
35	E1g	958	919	0.00
35	E1g	958	919	0.00
36	E1g	854	819	0.00
36	E1g	854	819	0.00
37	E1g	667	640	0.00
37	E1g	667	640	0.00
38	E1g	455	436	0.00
38	E1g	455	436	0.00
39	E1g	298	286	0.00
39	E1g	298	286	0.00
40	E1u	3209	3076	124.83
40	E1u	3209	3076	124.84
41	E1u	3190	3057	10.11
41	E1u	3190	3057	10.12
42	E1u	1690	1620	11.31
42	E1u	1690	1620	11.29
43	E1u	1559	1494	2.90
43	E1u	1559	1494	2.90
44	E1u	1463	1403	0.53
44	E1u	1463	1403	0.53
45	E1u	1348	1292	24.84
45	E1u	1348	1292	24.85
46	E1u	1250	1198	0.69
46	E1u	1250	1198	0.69
47	E1u	1166	1118	10.76
47	E1u	1166	1118	10.76
48	E1u	832	797	0.00
48	E1u	832	797	0.00
49	E1u	780	747	6.63
49	E1u	780	747	6.63
50	E1u	382	366	3.20
50	E1u	382	366	3.20
51	E2g	3208	3075	0.00
51	E2g	3208	3075	0.00
52	E2g	3190	3058	0.00
52	E2g	3190	3058	0.00
53	E2g	1691	1621	0.00
53	E2g	1691	1621	0.00
54	E2g	1506	1444	0.00
54	E2g	1506	1444	0.00
55	E2g	1493	1431	0.00
55	E2g	1493	1431	0.00
56	E2g	1447	1387	0.00
56	E2g	1447	1387	0.00
57	E2g	1267	1215	0.00
57	E2g	1267	1215	0.00
58	E2g	1188	1139	0.00
58	E2g	1188	1139	0.00
59	E2g	1016	974	0.00
59	E2g	1016	974	0.00
60	E2g	690	661	0.00
60	E2g	690	661	0.00
61	E2g	489	469	0.00
61	E2g	489	469	0.00
62	E2g	367	352	0.00
62	E2g	367	352	0.00
63	E2u	970	929	0.00
63	E2u	970	929	0.00
64	E2u	813	779	0.00
64	E2u	813	779	0.00
65	E2u	764	732	0.00
65	E2u	764	732	0.00
66	E2u	551	528	0.00
66	E2u	551	528	0.00
67	E2u	301	289	0.00
67	E2u	301	289	0.00
68	E2u	88	84	0.00
68	E2u	88	84	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61614.8 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 59063.9 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 B1B95/6-311G*

A	B	C
0.01127	0.01127	0.00564

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

Geometric Data calculated at B1B95/6-311G*

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.418	0.000
C2	1.228	0.709	0.000
C3	1.228	-0.709	0.000
C4	0.000	-1.418	0.000
C5	-1.228	-0.709	0.000
C6	-1.228	0.709	0.000
C7	0.000	2.828	0.000
C8	2.449	1.414	0.000
C9	2.449	-1.414	0.000
C10	0.000	-2.828	0.000
C11	-2.449	-1.414	0.000
C12	-2.449	1.414	0.000
C13	1.240	3.511	0.000
C14	2.421	2.830	0.000
C15	3.661	0.681	0.000
C16	3.661	-0.681	0.000
C17	2.421	-2.830	0.000
C18	1.240	-3.511	0.000
C19	-1.240	-3.511	0.000
C20	-2.421	-2.830	0.000
C21	-3.661	-0.681	0.000
C22	-3.661	0.681	0.000
C23	-2.421	2.830	0.000
C24	-1.240	3.511	0.000
H25	1.237	4.595	0.000
H26	3.361	3.369	0.000
H27	4.598	1.226	0.000
H28	4.598	-1.226	0.000
H29	3.361	-3.369	0.000
H30	1.237	-4.595	0.000
H31	-1.237	-4.595	0.000
H32	-3.361	-3.369	0.000
H33	-4.598	-1.226	0.000
H34	-4.598	1.226	0.000
H35	-3.361	3.369	0.000
H36	-1.237	4.595	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		1.4184	2.4568	2.8369	2.4568	1.4184	1.4099	2.4494	3.7447	4.2468	3.7447	2.4494	2.4325	2.8019	3.7342	4.2203	4.8893	5.0831	5.0831	4.8893	4.2203	3.7342	2.8019	2.4325	3.4090	3.8859	4.6020	5.3043	5.8493	6.1394	6.1394	5.8493	5.3043	4.6020	3.8859	3.4090
C2	1.4184		1.4184	2.4568	2.8369	2.4568	2.4494	1.4099	2.4494	3.7447	4.2467	3.7447	2.8019	2.4325	2.4325	2.8019	3.7342	4.2203	4.8893	5.0831	5.0831	4.8893	4.2203	3.7342	3.8859	3.4090	3.4090	3.8859	4.6020	5.3043	5.8493	6.1394	6.1394	5.8493	5.3043	4.6020
C3	2.4568	1.4184		1.4184	2.4568	2.8369	3.7447	2.4494	1.4099	2.4494	3.7447	4.2467	4.2203	3.7342	2.8019	2.4325	2.4325	2.8019	3.7342	4.2203	4.8893	5.0831	5.0831	4.8893	5.3043	4.6020	3.8859	3.4090	3.4090	3.8859	4.6020	5.3043	5.8493	6.1394	6.1394	5.8493
C4	2.8369	2.4568	1.4184		1.4184	2.4568	4.2468	3.7447	2.4494	1.4099	2.4494	3.7447	5.0831	4.8893	4.2203	3.7342	2.8019	2.4325	2.4325	2.8019	3.7342	4.2203	4.8893	5.0831	6.1394	5.8493	5.3043	4.6020	3.8859	3.4090	3.4090	3.8859	4.6020	5.3043	5.8493	6.1394
C5	2.4568	2.8369	2.4568	1.4184		1.4184	3.7447	4.2467	3.7447	2.4494	1.4099	2.4494	4.8893	5.0831	5.0831	4.8893	4.2203	3.7342	2.8019	2.4325	2.4325	2.8019	3.7342	4.2203	5.8493	6.1394	6.1394	5.8493	5.3043	4.6020	3.8859	3.4090	3.4090	3.8859	4.6020	5.3043
C6	1.4184	2.4568	2.8369	2.4568	1.4184		2.4494	3.7447	4.2467	3.7447	2.4494	1.4099	3.7342	4.2203	4.8893	5.0831	5.0831	4.8893	4.2203	3.7342	2.8019	2.4325	2.4325	2.8019	4.6020	5.3043	5.8493	6.1394	6.1394	5.8493	5.3043	4.6020	3.8859	3.4090	3.4090	3.8859
C7	1.4099	2.4494	3.7447	4.2468	3.7447	2.4494		2.8283	4.8988	5.6566	4.8988	2.8283	1.4157	2.4206	4.2438	5.0715	6.1539	6.4596	6.4596	6.1539	5.0715	4.2438	2.4206	1.4157	2.1568	3.4042	4.8691	6.1303	7.0499	7.5258	7.5258	7.0499	6.1303	4.8691	3.4042	2.1568
C8	2.4494	1.4099	2.4494	3.7447	4.2467	3.7447	2.8283		2.8283	4.8988	5.6566	4.8988	2.4206	1.4157	1.4157	2.4206	4.2438	5.0715	6.1539	6.4596	6.4596	6.1539	5.0715	4.2438	3.4042	2.1568	2.1568	3.4042	4.8691	6.1303	7.0499	7.5258	7.5258	7.0499	6.1303	4.8691
C9	3.7447	2.4494	1.4099	2.4494	3.7447	4.2467	4.8988	2.8283		2.8283	4.8988	5.6566	5.0715	4.2438	2.4206	1.4157	1.4157	2.4206	4.2438	5.0715	6.1539	6.4596	6.4596	6.1539	6.1303	4.8691	3.4042	2.1568	2.1568	3.4042	4.8691	6.1303	7.0499	7.5258	7.5258	7.0499
C10	4.2468	3.7447	2.4494	1.4099	2.4494	3.7447	5.6566	4.8988	2.8283		2.8283	4.8988	6.4596	6.1539	5.0715	4.2438	2.4206	1.4157	1.4157	2.4206	4.2438	5.0715	6.1539	6.4596	7.5258	7.0499	6.1303	4.8691	3.4042	2.1568	2.1568	3.4042	4.8691	6.1303	7.0499	7.5258
C11	3.7447	4.2467	3.7447	2.4494	1.4099	2.4494	4.8988	5.6566	4.8988	2.8283		2.8283	6.1539	6.4596	6.4596	6.1539	5.0715	4.2438	2.4206	1.4157	1.4157	2.4206	4.2438	5.0715	7.0499	7.5258	7.5258	7.0499	6.1303	4.8691	3.4042	2.1568	2.1568	3.4042	4.8691	6.1303
C12	2.4494	3.7447	4.2467	3.7447	2.4494	1.4099	2.8283	4.8988	5.6566	4.8988	2.8283		4.2438	5.0715	6.1539	6.4596	6.4596	6.1539	5.0715	4.2438	2.4206	1.4157	1.4157	2.4206	4.8691	6.1303	7.0499	7.5258	7.5258	7.0499	6.1303	4.8691	3.4042	2.1568	2.1568	3.4042
C13	2.4325	2.8019	4.2203	5.0831	4.8893	3.7342	1.4157	2.4206	5.0715	6.4596	6.1539	4.2438		1.3630	3.7237	4.8411	6.4496	7.0221	7.4473	7.3216	6.4496	5.6592	3.7237	2.4804	1.0840	2.1255	4.0614	5.8066	7.1993	8.1062	8.4762	8.2767	7.5184	6.2693	4.6034	2.7040
C14	2.8019	2.4325	3.7342	4.8893	5.0831	4.2203	2.4206	1.4157	4.2438	6.1539	6.4596	5.0715	1.3630		2.4804	3.7237	5.6592	6.4496	7.3216	7.4473	7.0221	6.4496	4.8411	3.7237	2.1255	1.0840	2.7040	4.6034	6.2693	7.5184	8.2767	8.4762	8.1062	7.1993	5.8066	4.0614
C15	3.7342	2.4325	2.8019	4.2203	5.0831	4.8893	4.2438	1.4157	2.4206	5.0715	6.4596	6.1539	3.7237	2.4804		1.3630	3.7237	4.8411	6.4496	7.0221	7.4473	7.3216	6.4496	5.6592	4.6034	2.7040	1.0840	2.1255	4.0614	5.8066	7.1993	8.1062	8.4762	8.2767	7.5184	6.2693
C16	4.2203	2.8019	2.4325	3.7342	4.8893	5.0831	5.0715	2.4206	1.4157	4.2438	6.1539	6.4596	4.8411	3.7237	1.3630		2.4804	3.7237	5.6592	6.4496	7.3216	7.4473	7.0221	6.4496	5.8066	4.0614	2.1255	1.0840	2.7040	4.6034	6.2693	7.5184	8.2767	8.4762	8.1062	7.1993
C17	4.8893	3.7342	2.4325	2.8019	4.2203	5.0831	6.1539	4.2438	1.4157	2.4206	5.0715	6.4596	6.4496	5.6592	3.7237	2.4804		1.3630	3.7237	4.8411	6.4496	7.0221	7.4473	7.3216	7.5184	6.2693	4.6034	2.7040	1.0840	2.1255	4.0614	5.8066	7.1993	8.1062	8.4762	8.2767
C18	5.0831	4.2203	2.8019	2.4325	3.7342	4.8893	6.4596	5.0715	2.4206	1.4157	4.2438	6.1539	7.0221	6.4496	4.8411	3.7237	1.3630		2.4804	3.7237	5.6592	6.4496	7.3216	7.4473	8.1062	7.1993	5.8066	4.0614	2.1255	1.0840	2.7040	4.6034	6.2693	7.5184	8.2767	8.4762
C19	5.0831	4.8893	3.7342	2.4325	2.8019	4.2203	6.4596	6.1539	4.2438	1.4157	2.4206	5.0715	7.4473	7.3216	6.4496	5.6592	3.7237	2.4804		1.3630	3.7237	4.8411	6.4496	7.0221	8.4762	8.2767	7.5184	6.2693	4.6034	2.7040	1.0840	2.1255	4.0614	5.8066	7.1993	8.1062
C20	4.8893	5.0831	4.2203	2.8019	2.4325	3.7342	6.1539	6.4596	5.0715	2.4206	1.4157	4.2438	7.3216	7.4473	7.0221	6.4496	4.8411	3.7237	1.3630		2.4804	3.7237	5.6592	6.4496	8.2767	8.4762	8.1062	7.1993	5.8066	4.0614	2.1255	1.0840	2.7040	4.6034	6.2693	7.5184
C21	4.2203	5.0831	4.8893	3.7342	2.4325	2.8019	5.0715	6.4596	6.1539	4.2438	1.4157	2.4206	6.4496	7.0221	7.4473	7.3216	6.4496	5.6592	3.7237	2.4804		1.3630	3.7237	4.8411	7.1993	8.1062	8.4762	8.2767	7.5184	6.2693	4.6034	2.7040	1.0840	2.1255	4.0614	5.8066
C22	3.7342	4.8893	5.0831	4.2203	2.8019	2.4325	4.2438	6.1539	6.4596	5.0715	2.4206	1.4157	5.6592	6.4496	7.3216	7.4473	7.0221	6.4496	4.8411	3.7237	1.3630		2.4804	3.7237	6.2693	7.5184	8.2767	8.4762	8.1062	7.1993	5.8066	4.0614	2.1255	1.0840	2.7040	4.6034
C23	2.8019	4.2203	5.0831	4.8893	3.7342	2.4325	2.4206	5.0715	6.4596	6.1539	4.2438	1.4157	3.7237	4.8411	6.4496	7.0221	7.4473	7.3216	6.4496	5.6592	3.7237	2.4804		1.3630	4.0614	5.8066	7.1993	8.1062	8.4762	8.2767	7.5184	6.2693	4.6034	2.7040	1.0840	2.1255
C24	2.4325	3.7342	4.8893	5.0831	4.2203	2.8019	1.4157	4.2438	6.1539	6.4596	5.0715	2.4206	2.4804	3.7237	5.6592	6.4496	7.3216	7.4473	7.0221	6.4496	4.8411	3.7237	1.3630		2.7040	4.6034	6.2693	7.5184	8.2767	8.4762	8.1062	7.1993	5.8066	4.0614	2.1255	1.0840
H25	3.4090	3.8859	5.3043	6.1394	5.8493	4.6020	2.1568	3.4042	6.1303	7.5258	7.0499	4.8691	1.0840	2.1255	4.6034	5.8066	7.5184	8.1062	8.4762	8.2767	7.1993	6.2693	4.0614	2.7040		2.4526	4.7587	6.7220	8.2423	9.1902	9.5174	9.1959	8.2423	6.7376	4.7587	2.4740
H26	3.8859	3.4090	4.6020	5.8493	6.1394	5.3043	3.4042	2.1568	4.8691	7.0499	7.5258	6.1303	2.1255	1.0840	2.7040	4.0614	6.2693	7.1993	8.2767	8.4762	8.1062	7.5184	5.8066	4.6034	2.4526		2.4740	4.7587	6.7376	8.2423	9.1959	9.5174	9.1902	8.2423	6.7220	4.7587
H27	4.6020	3.4090	3.8859	5.3043	6.1394	5.8493	4.8691	2.1568	3.4042	6.1303	7.5258	7.0499	4.0614	2.7040	1.0840	2.1255	4.6034	5.8066	7.5184	8.1062	8.4762	8.2767	7.1993	6.2693	4.7587	2.4740		2.4526	4.7587	6.7220	8.2423	9.1902	9.5174	9.1959	8.2423	6.7376
H28	5.3043	3.8859	3.4090	4.6020	5.8493	6.1394	6.1303	3.4042	2.1568	4.8691	7.0499	7.5258	5.8066	4.6034	2.1255	1.0840	2.7040	4.0614	6.2693	7.1993	8.2767	8.4762	8.1062	7.5184	6.7220	4.7587	2.4526		2.4740	4.7587	6.7376	8.2423	9.1959	9.5174	9.1902	8.2423
H29	5.8493	4.6020	3.4090	3.8859	5.3043	6.1394	7.0499	4.8691	2.1568	3.4042	6.1303	7.5258	7.1993	6.2693	4.0614	2.7040	1.0840	2.1255	4.6034	5.8066	7.5184	8.1062	8.4762	8.2767	8.2423	6.7376	4.7587	2.4740		2.4526	4.7587	6.7220	8.2423	9.1902	9.5174	9.1959
H30	6.1394	5.3043	3.8859	3.4090	4.6020	5.8493	7.5258	6.1303	3.4042	2.1568	4.8691	7.0499	8.1062	7.5184	5.8066	4.6034	2.1255	1.0840	2.7040	4.0614	6.2693	7.1993	8.2767	8.4762	9.1902	8.2423	6.7220	4.7587	2.4526		2.4740	4.7587	6.7376	8.2423	9.1959	9.5174
H31	6.1394	5.8493	4.6020	3.4090	3.8859	5.3043	7.5258	7.0499	4.8691	2.1568	3.4042	6.1303	8.4762	8.2767	7.1993	6.2693	4.0614	2.7040	1.0840	2.1255	4.6034	5.8066	7.5184	8.1062	9.5174	9.1959	8.2423	6.7376	4.7587	2.4740		2.4526	4.7587	6.7220	8.2423	9.1902
H32	5.8493	6.1394	5.3043	3.8859	3.4090	4.6020	7.0499	7.5258	6.1303	3.4042	2.1568	4.8691	8.2767	8.4762	8.1062	7.5184	5.8066	4.6034	2.1255	1.0840	2.7040	4.0614	6.2693	7.1993	9.1959	9.5174	9.1902	8.2423	6.7220	4.7587	2.4526		2.4740	4.7587	6.7376	8.2423
H33	5.3043	6.1394	5.8493	4.6020	3.4090	3.8859	6.1303	7.5258	7.0499	4.8691	2.1568	3.4042	7.5184	8.1062	8.4762	8.2767	7.1993	6.2693	4.0614	2.7040	1.0840	2.1255	4.6034	5.8066	8.2423	9.1902	9.5174	9.1959	8.2423	6.7376	4.7587	2.4740		2.4526	4.7587	6.7220
H34	4.6020	5.8493	6.1394	5.3043	3.8859	3.4090	4.8691	7.0499	7.5258	6.1303	3.4042	2.1568	6.2693	7.1993	8.2767	8.4762	8.1062	7.5184	5.8066	4.6034	2.1255	1.0840	2.7040	4.0614	6.7376	8.2423	9.1959	9.5174	9.1902	8.2423	6.7220	4.7587	2.4526		2.4740	4.7587
H35	3.8859	5.3043	6.1394	5.8493	4.6020	3.4090	3.4042	6.1303	7.5258	7.0499	4.8691	2.1568	4.6034	5.8066	7.5184	8.1062	8.4762	8.2767	7.1993	6.2693	4.0614	2.7040	1.0840	2.1255	4.7587	6.7220	8.2423	9.1902	9.5174	9.1959	8.2423	6.7376	4.7587	2.4740		2.4526
H36	3.4090	4.6020	5.8493	6.1394	5.3043	3.8859	2.1568	4.8691	7.0499	7.5258	6.1303	3.4042	2.7040	4.0614	6.2693	7.1993	8.2767	8.4762	8.1062	7.5184	5.8066	4.6034	2.1255	1.0840	2.4740	4.7587	6.7376	8.2423	9.1959	9.5174	9.1902	8.2423	6.7220	4.7587	2.4526

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	118.833		C1	C7	C24	118.833
C2	C1	C6	120.000		C2	C1	C7	120.000
C2	C3	C4	120.000		C2	C3	C9	120.000
C2	C8	C14	118.833		C2	C8	C15	118.833
C3	C2	C8	120.000		C3	C4	C5	120.000
C3	C4	C10	120.000		C3	C9	C16	118.833
C3	C9	C17	118.833		C4	C3	C9	120.000
C4	C5	C6	120.000		C4	C5	C11	120.000
C4	C10	C18	118.833		C4	C10	C19	118.833
C5	C4	C10	120.000		C5	C6	C12	120.000
C5	C11	C20	118.833		C5	C11	C21	118.833
C6	C1	C7	120.000		C6	C5	C11	120.000
C6	C12	C22	118.833		C6	C12	C23	118.833
C7	C13	C14	121.167		C7	C13	H25	118.663
C7	C24	C23	121.167		C7	C24	H36	118.663
C8	C14	C13	121.167		C8	C14	H26	118.663
C8	C15	C16	121.167		C8	C15	H27	118.663
C9	C16	C15	121.167		C9	C16	H28	118.663
C9	C17	C18	121.167		C9	C17	H29	118.663
C10	C18	C17	121.167		C10	C18	H30	118.663
C10	C19	C20	121.167		C10	C19	H31	118.663
C11	C20	C19	121.167		C11	C20	H32	118.663
C11	C21	C22	121.167		C11	C21	H33	118.663
C12	C22	C21	121.167		C12	C22	H34	118.663
C12	C23	C24	121.167		C12	C23	H35	118.663
C13	C7	C24	122.334		C13	C14	H26	120.170
C14	C8	C15	122.334		C14	C13	H25	120.170
C15	C16	H28	120.170		C16	C9	C17	122.334
C16	C15	H27	120.170		C17	C18	H30	120.170
C18	C10	C19	122.334		C18	C17	H29	120.170
C19	C20	H32	120.170		C20	C11	C21	122.334
C20	C19	H31	120.170		C21	C22	H34	120.170
C22	C12	C23	122.334		C22	C21	H33	120.170
C23	C24	H36	120.170		C24	C23	H35	120.170

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.011
2	C	-0.011
3	C	-0.011
4	C	-0.011
5	C	-0.011
6	C	-0.011
7	C	0.061
8	C	0.061
9	C	0.061
10	C	0.061
11	C	0.061
12	C	0.061
13	C	-0.228
14	C	-0.228
15	C	-0.228
16	C	-0.228
17	C	-0.228
18	C	-0.228
19	C	-0.228
20	C	-0.228
21	C	-0.228
22	C	-0.228
23	C	-0.228
24	C	-0.228
25	H	0.203
26	H	0.203
27	H	0.203
28	H	0.203
29	H	0.203
30	H	0.203
31	H	0.203
32	H	0.203
33	H	0.203
34	H	0.203
35	H	0.203
36	H	0.203

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -114.758 0.000 0.000 y 0.000 -114.758 0.000 z 0.000 0.000 -144.813

Traceless   x y z x 15.027 0.000 0.000 y 0.000 15.027 0.000 z 0.000 0.000 -30.055

Polar 3z2-r2 -60.109 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	54.275	0.000	0.000
y	0.000	54.275	0.000
z	0.000	0.000	12.739

<r²> (average value of r²) Ų

<r2>	1708.413
(<r2>)1/2	41.333