All results from a given calculation for C₂₄H₁₂ (Coronene)

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-921.318020
Energy at 298.15K	-921.330489
HF Energy	-921.318020
Nuclear repulsion energy	1835.578853

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 B1B95/6-31G

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	3242	3092	0.00
2	A1g	1686	1608	0.00
3	A1g	1444	1377	0.00
4	A1g	1283	1224	0.00
5	A1g	1070	1021	0.00
6	A1g	495	472	0.00
7	A1u	999	953	0.00
8	A1u	544	519	0.00
9	A2g	3219	3070	0.00
10	A2g	1617	1542	0.00
11	A2g	1294	1234	0.00
12	A2g	953	909	0.00
13	A2g	644	614	0.00
14	A2u	910	868	212.22
15	A2u	572	545	33.73
16	A2u	131	125	6.19
17	B1g	801	764	0.00
18	B1g	170	162	0.00
19	B1u	3219	3070	0.00
20	B1u	1630	1555	0.00
21	B1u	1481	1412	0.00
22	B1u	1206	1150	0.00
23	B1u	697	665	0.00
24	B1u	569	543	0.00
25	B2g	1032	984	0.00
26	B2g	790	753	0.00
27	B2g	649	619	0.00
28	B2g	233	222	0.00
29	B2u	3240	3090	0.00
30	B2u	1575	1502	0.00
31	B2u	1421	1355	0.00
32	B2u	1254	1196	0.00
33	B2u	1206	1150	0.00
34	B2u	487	465	0.00
35	E1g	1009	962	0.00
35	E1g	1009	962	0.00
36	E1g	886	845	0.00
36	E1g	886	845	0.00
37	E1g	684	653	0.00
37	E1g	684	653	0.00
38	E1g	466	445	0.00
38	E1g	466	445	0.00
39	E1g	306	291	0.00
39	E1g	306	291	0.00
40	E1u	3241	3091	111.85
40	E1u	3241	3091	111.87
41	E1u	3219	3070	8.78
41	E1u	3219	3070	8.76
42	E1u	1702	1624	12.12
42	E1u	1702	1624	12.12
43	E1u	1576	1503	1.93
43	E1u	1576	1503	1.92
44	E1u	1486	1417	0.92
44	E1u	1486	1417	0.92
45	E1u	1371	1307	26.61
45	E1u	1371	1307	26.60
46	E1u	1275	1216	0.64
46	E1u	1275	1216	0.63
47	E1u	1189	1134	10.37
47	E1u	1189	1134	10.38
48	E1u	841	802	0.04
48	E1u	841	802	0.04
49	E1u	798	761	5.79
49	E1u	798	761	5.79
50	E1u	390	372	2.85
50	E1u	390	372	2.86
51	E2g	3240	3090	0.00
51	E2g	3240	3090	0.00
52	E2g	3219	3070	0.00
52	E2g	3219	3070	0.00
53	E2g	1705	1626	0.00
53	E2g	1705	1626	0.00
54	E2g	1521	1451	0.00
54	E2g	1521	1451	0.00
55	E2g	1510	1440	0.00
55	E2g	1510	1440	0.00
56	E2g	1472	1404	0.00
56	E2g	1472	1404	0.00
57	E2g	1291	1231	0.00
57	E2g	1291	1231	0.00
58	E2g	1217	1161	0.00
58	E2g	1217	1161	0.00
59	E2g	1031	983	0.00
59	E2g	1031	983	0.00
60	E2g	705	672	0.00
60	E2g	705	672	0.00
61	E2g	501	478	0.00
61	E2g	501	478	0.00
62	E2g	375	358	0.00
62	E2g	375	358	0.00
63	E2u	1024	976	0.00
63	E2u	1024	976	0.00
64	E2u	841	802	0.00
64	E2u	841	802	0.00
65	E2u	782	746	0.00
65	E2u	782	746	0.00
66	E2u	565	539	0.00
66	E2u	565	539	0.00
67	E2u	310	295	0.00
67	E2u	310	295	0.00
68	E2u	91	87	0.00
68	E2u	91	87	0.00

Unscaled Zero Point Vibrational Energy (zpe) 62715.5 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 59811.8 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 B1B95/6-31G

A	B	C
0.01119	0.01119	0.00559

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

Geometric Data calculated at B1B95/6-31G

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.423	0.000
C2	1.233	0.712	0.000
C3	1.233	-0.712	0.000
C4	0.000	-1.423	0.000
C5	-1.233	-0.712	0.000
C6	-1.233	0.712	0.000
C7	0.000	2.839	0.000
C8	2.459	1.419	0.000
C9	2.459	-1.419	0.000
C10	0.000	-2.839	0.000
C11	-2.459	-1.419	0.000
C12	-2.459	1.419	0.000
C13	1.244	3.525	0.000
C14	2.430	2.840	0.000
C15	3.675	0.685	0.000
C16	3.675	-0.685	0.000
C17	2.430	-2.840	0.000
C18	1.244	-3.525	0.000
C19	-1.244	-3.525	0.000
C20	-2.430	-2.840	0.000
C21	-3.675	-0.685	0.000
C22	-3.675	0.685	0.000
C23	-2.430	2.840	0.000
C24	-1.244	3.525	0.000
H25	1.239	4.608	0.000
H26	3.372	3.377	0.000
H27	4.610	1.232	0.000
H28	4.610	-1.232	0.000
H29	3.372	-3.377	0.000
H30	1.239	-4.608	0.000
H31	-1.239	-4.608	0.000
H32	-3.372	-3.377	0.000
H33	-4.610	-1.232	0.000
H34	-4.610	1.232	0.000
H35	-3.372	3.377	0.000
H36	-1.239	4.608	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		1.4233	2.4652	2.8466	2.4652	1.4233	1.4157	2.4586	3.7585	4.2623	3.7585	2.4586	2.4421	2.8129	3.7480	4.2362	4.9072	5.1019	5.1019	4.9072	4.2362	3.7480	2.8129	2.4421	3.4173	3.8966	4.6142	5.3199	5.8659	6.1574	6.1574	5.8659	5.3199	4.6142	3.8966	3.4173
C2	1.4233		1.4233	2.4652	2.8466	2.4652	2.4586	1.4157	2.4586	3.7585	4.2623	3.7585	2.8129	2.4421	2.4421	2.8129	3.7480	4.2362	4.9072	5.1019	5.1019	4.9072	4.2362	3.7480	3.8966	3.4173	3.4173	3.8966	4.6142	5.3199	5.8659	6.1574	6.1574	5.8659	5.3199	4.6142
C3	2.4652	1.4233		1.4233	2.4652	2.8466	3.7585	2.4586	1.4157	2.4586	3.7585	4.2623	4.2362	3.7480	2.8129	2.4421	2.4421	2.8129	3.7480	4.2362	4.9072	5.1019	5.1019	4.9072	5.3199	4.6142	3.8966	3.4173	3.4173	3.8966	4.6142	5.3199	5.8659	6.1574	6.1574	5.8659
C4	2.8466	2.4652	1.4233		1.4233	2.4652	4.2623	3.7585	2.4586	1.4157	2.4586	3.7585	5.1019	4.9072	4.2362	3.7480	2.8129	2.4421	2.4421	2.8129	3.7480	4.2362	4.9072	5.1019	6.1574	5.8659	5.3199	4.6142	3.8966	3.4173	3.4173	3.8966	4.6142	5.3199	5.8659	6.1574
C5	2.4652	2.8466	2.4652	1.4233		1.4233	3.7585	4.2623	3.7585	2.4586	1.4157	2.4586	4.9072	5.1019	5.1019	4.9072	4.2362	3.7480	2.8129	2.4421	2.4421	2.8129	3.7480	4.2362	5.8659	6.1574	6.1574	5.8659	5.3199	4.6142	3.8966	3.4173	3.4173	3.8966	4.6142	5.3199
C6	1.4233	2.4652	2.8466	2.4652	1.4233		2.4586	3.7585	4.2623	3.7585	2.4586	1.4157	3.7480	4.2362	4.9072	5.1019	5.1019	4.9072	4.2362	3.7480	2.8129	2.4421	2.4421	2.8129	4.6142	5.3199	5.8659	6.1574	6.1574	5.8659	5.3199	4.6142	3.8966	3.4173	3.4173	3.8966
C7	1.4157	2.4586	3.7585	4.2623	3.7585	2.4586		2.8390	4.9173	5.6780	4.9173	2.8390	1.4207	2.4302	4.2595	5.0910	6.1770	6.4840	6.4840	6.1770	5.0910	4.2595	2.4302	1.4207	2.1597	3.4142	4.8824	6.1500	7.0713	7.5496	7.5496	7.0713	6.1500	4.8824	3.4142	2.1597
C8	2.4586	1.4157	2.4586	3.7585	4.2623	3.7585	2.8390		2.8390	4.9173	5.6780	4.9173	2.4302	1.4207	1.4207	2.4302	4.2595	5.0910	6.1770	6.4840	6.4840	6.1770	5.0910	4.2595	3.4142	2.1597	2.1597	3.4142	4.8824	6.1500	7.0713	7.5496	7.5496	7.0713	6.1500	4.8824
C9	3.7585	2.4586	1.4157	2.4586	3.7585	4.2623	4.9173	2.8390		2.8390	4.9173	5.6780	5.0910	4.2595	2.4302	1.4207	1.4207	2.4302	4.2595	5.0910	6.1770	6.4840	6.4840	6.1770	6.1500	4.8824	3.4142	2.1597	2.1597	3.4142	4.8824	6.1500	7.0713	7.5496	7.5496	7.0713
C10	4.2623	3.7585	2.4586	1.4157	2.4586	3.7585	5.6780	4.9173	2.8390		2.8390	4.9173	6.4840	6.1770	5.0910	4.2595	2.4302	1.4207	1.4207	2.4302	4.2595	5.0910	6.1770	6.4840	7.5496	7.0713	6.1500	4.8824	3.4142	2.1597	2.1597	3.4142	4.8824	6.1500	7.0713	7.5496
C11	3.7585	4.2623	3.7585	2.4586	1.4157	2.4586	4.9173	5.6780	4.9173	2.8390		2.8390	6.1770	6.4840	6.4840	6.1770	5.0910	4.2595	2.4302	1.4207	1.4207	2.4302	4.2595	5.0910	7.0713	7.5496	7.5496	7.0713	6.1500	4.8824	3.4142	2.1597	2.1597	3.4142	4.8824	6.1500
C12	2.4586	3.7585	4.2623	3.7585	2.4586	1.4157	2.8390	4.9173	5.6780	4.9173	2.8390		4.2595	5.0910	6.1770	6.4840	6.4840	6.1770	5.0910	4.2595	2.4302	1.4207	1.4207	2.4302	4.8824	6.1500	7.0713	7.5496	7.5496	7.0713	6.1500	4.8824	3.4142	2.1597	2.1597	3.4142
C13	2.4421	2.8129	4.2362	5.1019	4.9072	3.7480	1.4207	2.4302	5.0910	6.4840	6.1770	4.2595		1.3693	3.7378	4.8603	6.4740	7.0491	7.4755	7.3491	6.4740	5.6798	3.7378	2.4887	1.0838	2.1324	4.0727	5.8266	7.2217	8.1328	8.5034	8.3027	7.5429	6.2876	4.6183	2.7091
C14	2.8129	2.4421	3.7480	4.9072	5.1019	4.2362	2.4302	1.4207	4.2595	6.1770	6.4840	5.0910	1.3693		2.4887	3.7378	5.6798	6.4740	7.3491	7.4755	7.0491	6.4740	4.8603	3.7378	2.1324	1.0838	2.7091	4.6183	6.2876	7.5429	8.3027	8.5034	8.1328	7.2217	5.8266	4.0727
C15	3.7480	2.4421	2.8129	4.2362	5.1019	4.9072	4.2595	1.4207	2.4302	5.0910	6.4840	6.1770	3.7378	2.4887		1.3693	3.7378	4.8603	6.4740	7.0491	7.4755	7.3491	6.4740	5.6798	4.6183	2.7091	1.0838	2.1324	4.0727	5.8266	7.2217	8.1328	8.5034	8.3027	7.5429	6.2876
C16	4.2362	2.8129	2.4421	3.7480	4.9072	5.1019	5.0910	2.4302	1.4207	4.2595	6.1770	6.4840	4.8603	3.7378	1.3693		2.4887	3.7378	5.6798	6.4740	7.3491	7.4755	7.0491	6.4740	5.8266	4.0727	2.1324	1.0838	2.7091	4.6183	6.2876	7.5429	8.3027	8.5034	8.1328	7.2217
C17	4.9072	3.7480	2.4421	2.8129	4.2362	5.1019	6.1770	4.2595	1.4207	2.4302	5.0910	6.4840	6.4740	5.6798	3.7378	2.4887		1.3693	3.7378	4.8603	6.4740	7.0491	7.4755	7.3491	7.5429	6.2876	4.6183	2.7091	1.0838	2.1324	4.0727	5.8266	7.2217	8.1328	8.5034	8.3027
C18	5.1019	4.2362	2.8129	2.4421	3.7480	4.9072	6.4840	5.0910	2.4302	1.4207	4.2595	6.1770	7.0491	6.4740	4.8603	3.7378	1.3693		2.4887	3.7378	5.6798	6.4740	7.3491	7.4755	8.1328	7.2217	5.8266	4.0727	2.1324	1.0838	2.7091	4.6183	6.2876	7.5429	8.3027	8.5034
C19	5.1019	4.9072	3.7480	2.4421	2.8129	4.2362	6.4840	6.1770	4.2595	1.4207	2.4302	5.0910	7.4755	7.3491	6.4740	5.6798	3.7378	2.4887		1.3693	3.7378	4.8603	6.4740	7.0491	8.5034	8.3027	7.5429	6.2876	4.6183	2.7091	1.0838	2.1324	4.0727	5.8266	7.2217	8.1328
C20	4.9072	5.1019	4.2362	2.8129	2.4421	3.7480	6.1770	6.4840	5.0910	2.4302	1.4207	4.2595	7.3491	7.4755	7.0491	6.4740	4.8603	3.7378	1.3693		2.4887	3.7378	5.6798	6.4740	8.3027	8.5034	8.1328	7.2217	5.8266	4.0727	2.1324	1.0838	2.7091	4.6183	6.2876	7.5429
C21	4.2362	5.1019	4.9072	3.7480	2.4421	2.8129	5.0910	6.4840	6.1770	4.2595	1.4207	2.4302	6.4740	7.0491	7.4755	7.3491	6.4740	5.6798	3.7378	2.4887		1.3693	3.7378	4.8603	7.2217	8.1328	8.5034	8.3027	7.5429	6.2876	4.6183	2.7091	1.0838	2.1324	4.0727	5.8266
C22	3.7480	4.9072	5.1019	4.2362	2.8129	2.4421	4.2595	6.1770	6.4840	5.0910	2.4302	1.4207	5.6798	6.4740	7.3491	7.4755	7.0491	6.4740	4.8603	3.7378	1.3693		2.4887	3.7378	6.2876	7.5429	8.3027	8.5034	8.1328	7.2217	5.8266	4.0727	2.1324	1.0838	2.7091	4.6183
C23	2.8129	4.2362	5.1019	4.9072	3.7480	2.4421	2.4302	5.0910	6.4840	6.1770	4.2595	1.4207	3.7378	4.8603	6.4740	7.0491	7.4755	7.3491	6.4740	5.6798	3.7378	2.4887		1.3693	4.0727	5.8266	7.2217	8.1328	8.5034	8.3027	7.5429	6.2876	4.6183	2.7091	1.0838	2.1324
C24	2.4421	3.7480	4.9072	5.1019	4.2362	2.8129	1.4207	4.2595	6.1770	6.4840	5.0910	2.4302	2.4887	3.7378	5.6798	6.4740	7.3491	7.4755	7.0491	6.4740	4.8603	3.7378	1.3693		2.7091	4.6183	6.2876	7.5429	8.3027	8.5034	8.1328	7.2217	5.8266	4.0727	2.1324	1.0838
H25	3.4173	3.8966	5.3199	6.1574	5.8659	4.6142	2.1597	3.4142	6.1500	7.5496	7.0713	4.8824	1.0838	2.1324	4.6183	5.8266	7.5429	8.1328	8.5034	8.3027	7.2217	6.2876	4.0727	2.7091		2.4630	4.7718	6.7432	8.2651	9.2166	9.5437	9.2204	8.2651	6.7535	4.7718	2.4771
H26	3.8966	3.4173	4.6142	5.8659	6.1574	5.3199	3.4142	2.1597	4.8824	7.0713	7.5496	6.1500	2.1324	1.0838	2.7091	4.0727	6.2876	7.2217	8.3027	8.5034	8.1328	7.5429	5.8266	4.6183	2.4630		2.4771	4.7718	6.7535	8.2651	9.2204	9.5437	9.2166	8.2651	6.7432	4.7718
H27	4.6142	3.4173	3.8966	5.3199	6.1574	5.8659	4.8824	2.1597	3.4142	6.1500	7.5496	7.0713	4.0727	2.7091	1.0838	2.1324	4.6183	5.8266	7.5429	8.1328	8.5034	8.3027	7.2217	6.2876	4.7718	2.4771		2.4630	4.7718	6.7432	8.2651	9.2166	9.5437	9.2204	8.2651	6.7535
H28	5.3199	3.8966	3.4173	4.6142	5.8659	6.1574	6.1500	3.4142	2.1597	4.8824	7.0713	7.5496	5.8266	4.6183	2.1324	1.0838	2.7091	4.0727	6.2876	7.2217	8.3027	8.5034	8.1328	7.5429	6.7432	4.7718	2.4630		2.4771	4.7718	6.7535	8.2651	9.2204	9.5437	9.2166	8.2651
H29	5.8659	4.6142	3.4173	3.8966	5.3199	6.1574	7.0713	4.8824	2.1597	3.4142	6.1500	7.5496	7.2217	6.2876	4.0727	2.7091	1.0838	2.1324	4.6183	5.8266	7.5429	8.1328	8.5034	8.3027	8.2651	6.7535	4.7718	2.4771		2.4630	4.7718	6.7432	8.2651	9.2166	9.5437	9.2204
H30	6.1574	5.3199	3.8966	3.4173	4.6142	5.8659	7.5496	6.1500	3.4142	2.1597	4.8824	7.0713	8.1328	7.5429	5.8266	4.6183	2.1324	1.0838	2.7091	4.0727	6.2876	7.2217	8.3027	8.5034	9.2166	8.2651	6.7432	4.7718	2.4630		2.4771	4.7718	6.7535	8.2651	9.2204	9.5437
H31	6.1574	5.8659	4.6142	3.4173	3.8966	5.3199	7.5496	7.0713	4.8824	2.1597	3.4142	6.1500	8.5034	8.3027	7.2217	6.2876	4.0727	2.7091	1.0838	2.1324	4.6183	5.8266	7.5429	8.1328	9.5437	9.2204	8.2651	6.7535	4.7718	2.4771		2.4630	4.7718	6.7432	8.2651	9.2166
H32	5.8659	6.1574	5.3199	3.8966	3.4173	4.6142	7.0713	7.5496	6.1500	3.4142	2.1597	4.8824	8.3027	8.5034	8.1328	7.5429	5.8266	4.6183	2.1324	1.0838	2.7091	4.0727	6.2876	7.2217	9.2204	9.5437	9.2166	8.2651	6.7432	4.7718	2.4630		2.4771	4.7718	6.7535	8.2651
H33	5.3199	6.1574	5.8659	4.6142	3.4173	3.8966	6.1500	7.5496	7.0713	4.8824	2.1597	3.4142	7.5429	8.1328	8.5034	8.3027	7.2217	6.2876	4.0727	2.7091	1.0838	2.1324	4.6183	5.8266	8.2651	9.2166	9.5437	9.2204	8.2651	6.7535	4.7718	2.4771		2.4630	4.7718	6.7432
H34	4.6142	5.8659	6.1574	5.3199	3.8966	3.4173	4.8824	7.0713	7.5496	6.1500	3.4142	2.1597	6.2876	7.2217	8.3027	8.5034	8.1328	7.5429	5.8266	4.6183	2.1324	1.0838	2.7091	4.0727	6.7535	8.2651	9.2204	9.5437	9.2166	8.2651	6.7432	4.7718	2.4630		2.4771	4.7718
H35	3.8966	5.3199	6.1574	5.8659	4.6142	3.4173	3.4142	6.1500	7.5496	7.0713	4.8824	2.1597	4.6183	5.8266	7.5429	8.1328	8.5034	8.3027	7.2217	6.2876	4.0727	2.7091	1.0838	2.1324	4.7718	6.7432	8.2651	9.2166	9.5437	9.2204	8.2651	6.7535	4.7718	2.4771		2.4630
H36	3.4173	4.6142	5.8659	6.1574	5.3199	3.8966	2.1597	4.8824	7.0713	7.5496	6.1500	3.4142	2.7091	4.0727	6.2876	7.2217	8.3027	8.5034	8.1328	7.5429	5.8266	4.6183	2.1324	1.0838	2.4771	4.7718	6.7535	8.2651	9.2204	9.5437	9.2166	8.2651	6.7432	4.7718	2.4630

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	118.852		C1	C7	C24	118.852
C2	C1	C6	120.000		C2	C1	C7	120.000
C2	C3	C4	120.000		C2	C3	C9	120.000
C2	C8	C14	118.852		C2	C8	C15	118.852
C3	C2	C8	120.000		C3	C4	C5	120.000
C3	C4	C10	120.000		C3	C9	C16	118.852
C3	C9	C17	118.852		C4	C3	C9	120.000
C4	C5	C6	120.000		C4	C5	C11	120.000
C4	C10	C18	118.852		C4	C10	C19	118.852
C5	C4	C10	120.000		C5	C6	C12	120.000
C5	C11	C20	118.852		C5	C11	C21	118.852
C6	C1	C7	120.000		C6	C5	C11	120.000
C6	C12	C22	118.852		C6	C12	C23	118.852
C7	C13	C14	121.148		C7	C13	H25	118.546
C7	C24	C23	121.148		C7	C24	H36	118.546
C8	C14	C13	121.148		C8	C14	H26	118.546
C8	C15	C16	121.148		C8	C15	H27	118.546
C9	C16	C15	121.148		C9	C16	H28	118.546
C9	C17	C18	121.148		C9	C17	H29	118.546
C10	C18	C17	121.148		C10	C18	H30	118.546
C10	C19	C20	121.148		C10	C19	H31	118.546
C11	C20	C19	121.148		C11	C20	H32	118.546
C11	C21	C22	121.148		C11	C21	H33	118.546
C12	C22	C21	121.148		C12	C22	H34	118.546
C12	C23	C24	121.148		C12	C23	H35	118.546
C13	C7	C24	122.295		C13	C14	H26	120.307
C14	C8	C15	122.295		C14	C13	H25	120.307
C15	C16	H28	120.307		C16	C9	C17	122.295
C16	C15	H27	120.307		C17	C18	H30	120.307
C18	C10	C19	122.295		C18	C17	H29	120.307
C19	C20	H32	120.307		C20	C11	C21	122.295
C20	C19	H31	120.307		C21	C22	H34	120.307
C22	C12	C23	122.295		C22	C21	H33	120.307
C23	C24	H36	120.307		C24	C23	H35	120.307

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.022
2	C	-0.022
3	C	-0.022
4	C	-0.022
5	C	-0.022
6	C	-0.022
7	C	0.031
8	C	0.031
9	C	0.031
10	C	0.031
11	C	0.031
12	C	0.031
13	C	-0.166
14	C	-0.166
15	C	-0.166
16	C	-0.166
17	C	-0.166
18	C	-0.166
19	C	-0.166
20	C	-0.166
21	C	-0.166
22	C	-0.166
23	C	-0.166
24	C	-0.166
25	H	0.161
26	H	0.161
27	H	0.161
28	H	0.161
29	H	0.161
30	H	0.161
31	H	0.161
32	H	0.161
33	H	0.161
34	H	0.161
35	H	0.161
36	H	0.161

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -114.802 0.000 0.000 y 0.000 -114.802 0.000 z 0.000 0.000 -143.201

Traceless   x y z x 14.199 0.000 0.000 y 0.000 14.199 0.000 z 0.000 0.000 -28.399

Polar 3z2-r2 -56.797 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	52.295	0.000	0.000
y	0.000	52.295	0.000
z	0.000	0.000	9.426

<r²> (average value of r²) Ų

<r2>	1719.843
(<r2>)1/2	41.471