All results from a given calculation for C₂₄H₁₂ (Coronene)

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-921.976260
Energy at 298.15K	-921.988718
HF Energy	-921.976260
Nuclear repulsion energy	1842.600547

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 mPW1PW91/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	3206	3075	0.00
2	A1g	1663	1595	0.00
3	A1g	1405	1348	0.00
4	A1g	1253	1202	0.00
5	A1g	1058	1015	0.00
6	A1g	493	473	0.00
7	A1u	979	939	0.00
8	A1u	541	519	0.00
9	A2g	3185	3055	0.00
10	A2g	1595	1530	0.00
11	A2g	1262	1211	0.00
12	A2g	949	910	0.00
13	A2g	643	616	0.00
14	A2u	888	852	148.41
15	A2u	569	546	39.52
16	A2u	127	122	6.30
17	B1g	786	754	0.00
18	B1g	167	160	0.00
19	B1u	3187	3057	0.00
20	B1u	1615	1549	0.00
21	B1u	1451	1392	0.00
22	B1u	1194	1146	0.00
23	B1u	685	657	0.00
24	B1u	568	545	0.00
25	B2g	1000	959	0.00
26	B2g	915	878	0.00
27	B2g	673	645	0.00
28	B2g	229	219	0.00
29	B2u	3203	3072	0.00
30	B2u	1547	1484	0.00
31	B2u	1397	1340	0.00
32	B2u	1233	1183	0.00
33	B2u	1162	1115	0.00
34	B2u	481	461	0.00
35	E1g	985	945	0.00
35	E1g	985	945	0.00
36	E1g	870	834	0.00
36	E1g	870	834	0.00
37	E1g	686	658	0.00
37	E1g	686	658	0.00
38	E1g	463	444	0.00
38	E1g	463	444	0.00
39	E1g	300	288	0.00
39	E1g	300	288	0.00
40	E1u	3205	3074	79.55
40	E1u	3205	3074	79.58
41	E1u	3185	3055	5.04
41	E1u	3185	3055	5.05
42	E1u	1680	1611	9.48
42	E1u	1680	1611	9.48
43	E1u	1552	1489	3.45
43	E1u	1552	1489	3.45
44	E1u	1457	1397	0.40
44	E1u	1457	1397	0.40
45	E1u	1352	1297	22.79
45	E1u	1352	1297	22.79
46	E1u	1247	1196	0.61
46	E1u	1247	1196	0.61
47	E1u	1162	1114	10.01
47	E1u	1162	1114	10.01
48	E1u	835	801	0.00
48	E1u	835	801	0.00
49	E1u	787	755	6.83
49	E1u	787	755	6.83
50	E1u	386	370	3.68
50	E1u	386	370	3.68
51	E2g	3203	3073	0.00
51	E2g	3203	3073	0.00
52	E2g	3186	3056	0.00
52	E2g	3186	3056	0.00
53	E2g	1683	1614	0.00
53	E2g	1683	1614	0.00
54	E2g	1501	1440	0.00
54	E2g	1501	1440	0.00
55	E2g	1488	1428	0.00
55	E2g	1488	1428	0.00
56	E2g	1443	1384	0.00
56	E2g	1443	1384	0.00
57	E2g	1264	1213	0.00
57	E2g	1264	1213	0.00
58	E2g	1183	1135	0.00
58	E2g	1183	1135	0.00
59	E2g	1020	979	0.00
59	E2g	1020	979	0.00
60	E2g	695	667	0.00
60	E2g	695	667	0.00
61	E2g	495	475	0.00
61	E2g	495	475	0.00
62	E2g	372	357	0.00
62	E2g	372	357	0.00
63	E2u	994	954	0.00
63	E2u	994	954	0.00
64	E2u	843	809	0.00
64	E2u	843	809	0.00
65	E2u	795	763	0.00
65	E2u	795	763	0.00
66	E2u	564	541	0.00
66	E2u	564	541	0.00
67	E2u	306	293	0.00
67	E2u	306	293	0.00
68	E2u	89	86	0.00
68	E2u	89	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61929.7 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 59403.0 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 mPW1PW91/cc-pVTZ

A	B	C
0.01128	0.01128	0.00564

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

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	3.510	0.000
C14	2.420	2.829	0.000
C15	3.660	0.681	0.000
C16	3.660	-0.681	0.000
C17	2.420	-2.829	0.000
C18	1.240	-3.510	0.000
C19	-1.240	-3.510	0.000
C20	-2.420	-2.829	0.000
C21	-3.660	-0.681	0.000
C22	-3.660	0.681	0.000
C23	-2.420	2.829	0.000
C24	-1.240	3.510	0.000
H25	1.237	4.593	0.000
H26	3.359	3.367	0.000
H27	4.596	1.226	0.000
H28	4.596	-1.226	0.000
H29	3.359	-3.367	0.000
H30	1.237	-4.593	0.000
H31	-1.237	-4.593	0.000
H32	-3.359	-3.367	0.000
H33	-4.596	-1.226	0.000
H34	-4.596	1.226	0.000
H35	-3.359	3.367	0.000
H36	-1.237	4.593	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		1.4179	2.4558	2.8358	2.4558	1.4179	1.4103	2.4493	3.7442	4.2460	3.7442	2.4493	2.4323	2.8014	3.7334	4.2193	4.8880	5.0818	5.0818	4.8880	4.2193	3.7334	2.8014	2.4323	3.4075	3.8842	4.6000	5.3020	5.8468	6.1368	6.1368	5.8468	5.3020	4.6000	3.8842	3.4075
C2	1.4179		1.4179	2.4558	2.8358	2.4558	2.4493	1.4103	2.4493	3.7442	4.2460	3.7442	2.8014	2.4323	2.4323	2.8014	3.7334	4.2193	4.8880	5.0818	5.0818	4.8880	4.2193	3.7334	3.8842	3.4075	3.4075	3.8842	4.6000	5.3020	5.8468	6.1368	6.1368	5.8468	5.3020	4.6000
C3	2.4558	1.4179		1.4179	2.4558	2.8358	3.7442	2.4493	1.4103	2.4493	3.7442	4.2460	4.2193	3.7334	2.8014	2.4323	2.4323	2.8014	3.7334	4.2193	4.8880	5.0818	5.0818	4.8880	5.3020	4.6000	3.8842	3.4075	3.4075	3.8842	4.6000	5.3020	5.8468	6.1368	6.1368	5.8468
C4	2.8358	2.4558	1.4179		1.4179	2.4558	4.2460	3.7442	2.4493	1.4103	2.4493	3.7442	5.0818	4.8880	4.2193	3.7334	2.8014	2.4323	2.4323	2.8014	3.7334	4.2193	4.8880	5.0818	6.1368	5.8468	5.3020	4.6000	3.8842	3.4075	3.4075	3.8842	4.6000	5.3020	5.8468	6.1368
C5	2.4558	2.8358	2.4558	1.4179		1.4179	3.7442	4.2460	3.7442	2.4493	1.4103	2.4493	4.8880	5.0818	5.0818	4.8880	4.2193	3.7334	2.8014	2.4323	2.4323	2.8014	3.7334	4.2193	5.8468	6.1368	6.1368	5.8468	5.3020	4.6000	3.8842	3.4075	3.4075	3.8842	4.6000	5.3020
C6	1.4179	2.4558	2.8358	2.4558	1.4179		2.4493	3.7442	4.2460	3.7442	2.4493	1.4103	3.7334	4.2193	4.8880	5.0818	5.0818	4.8880	4.2193	3.7334	2.8014	2.4323	2.4323	2.8014	4.6000	5.3020	5.8468	6.1368	6.1368	5.8468	5.3020	4.6000	3.8842	3.4075	3.4075	3.8842
C7	1.4103	2.4493	3.7442	4.2460	3.7442	2.4493		2.8282	4.8985	5.6563	4.8985	2.8282	1.4152	2.4201	4.2432	5.0707	6.1531	6.4587	6.4587	6.1531	5.0707	4.2432	2.4201	1.4152	2.1550	3.4025	4.8674	6.1284	7.0478	7.5236	7.5236	7.0478	6.1284	4.8674	3.4025	2.1550
C8	2.4493	1.4103	2.4493	3.7442	4.2460	3.7442	2.8282		2.8282	4.8985	5.6563	4.8985	2.4201	1.4152	1.4152	2.4201	4.2432	5.0707	6.1531	6.4587	6.4587	6.1531	5.0707	4.2432	3.4025	2.1550	2.1550	3.4025	4.8674	6.1284	7.0478	7.5236	7.5236	7.0478	6.1284	4.8674
C9	3.7442	2.4493	1.4103	2.4493	3.7442	4.2460	4.8985	2.8282		2.8282	4.8985	5.6563	5.0707	4.2432	2.4201	1.4152	1.4152	2.4201	4.2432	5.0707	6.1531	6.4587	6.4587	6.1531	6.1284	4.8674	3.4025	2.1550	2.1550	3.4025	4.8674	6.1284	7.0478	7.5236	7.5236	7.0478
C10	4.2460	3.7442	2.4493	1.4103	2.4493	3.7442	5.6563	4.8985	2.8282		2.8282	4.8985	6.4587	6.1531	5.0707	4.2432	2.4201	1.4152	1.4152	2.4201	4.2432	5.0707	6.1531	6.4587	7.5236	7.0478	6.1284	4.8674	3.4025	2.1550	2.1550	3.4025	4.8674	6.1284	7.0478	7.5236
C11	3.7442	4.2460	3.7442	2.4493	1.4103	2.4493	4.8985	5.6563	4.8985	2.8282		2.8282	6.1531	6.4587	6.4587	6.1531	5.0707	4.2432	2.4201	1.4152	1.4152	2.4201	4.2432	5.0707	7.0478	7.5236	7.5236	7.0478	6.1284	4.8674	3.4025	2.1550	2.1550	3.4025	4.8674	6.1284
C12	2.4493	3.7442	4.2460	3.7442	2.4493	1.4103	2.8282	4.8985	5.6563	4.8985	2.8282		4.2432	5.0707	6.1531	6.4587	6.4587	6.1531	5.0707	4.2432	2.4201	1.4152	1.4152	2.4201	4.8674	6.1284	7.0478	7.5236	7.5236	7.0478	6.1284	4.8674	3.4025	2.1550	2.1550	3.4025
C13	2.4323	2.8014	4.2193	5.0818	4.8880	3.7334	1.4152	2.4201	5.0707	6.4587	6.1531	4.2432		1.3627	3.7229	4.8402	6.4483	7.0207	7.4458	7.3201	6.4483	5.6580	3.7229	2.4799	1.0827	2.1243	4.0599	5.8046	7.1970	8.1034	8.4734	8.2740	7.5159	6.2673	4.6016	2.7029
C14	2.8014	2.4323	3.7334	4.8880	5.0818	4.2193	2.4201	1.4152	4.2432	6.1531	6.4587	5.0707	1.3627		2.4799	3.7229	5.6580	6.4483	7.3201	7.4458	7.0207	6.4483	4.8402	3.7229	2.1243	1.0827	2.7029	4.6016	6.2673	7.5159	8.2740	8.4734	8.1034	7.1970	5.8046	4.0599
C15	3.7334	2.4323	2.8014	4.2193	5.0818	4.8880	4.2432	1.4152	2.4201	5.0707	6.4587	6.1531	3.7229	2.4799		1.3627	3.7229	4.8402	6.4483	7.0207	7.4458	7.3201	6.4483	5.6580	4.6016	2.7029	1.0827	2.1243	4.0599	5.8046	7.1970	8.1034	8.4734	8.2740	7.5159	6.2673
C16	4.2193	2.8014	2.4323	3.7334	4.8880	5.0818	5.0707	2.4201	1.4152	4.2432	6.1531	6.4587	4.8402	3.7229	1.3627		2.4799	3.7229	5.6580	6.4483	7.3201	7.4458	7.0207	6.4483	5.8046	4.0599	2.1243	1.0827	2.7029	4.6016	6.2673	7.5159	8.2740	8.4734	8.1034	7.1970
C17	4.8880	3.7334	2.4323	2.8014	4.2193	5.0818	6.1531	4.2432	1.4152	2.4201	5.0707	6.4587	6.4483	5.6580	3.7229	2.4799		1.3627	3.7229	4.8402	6.4483	7.0207	7.4458	7.3201	7.5159	6.2673	4.6016	2.7029	1.0827	2.1243	4.0599	5.8046	7.1970	8.1034	8.4734	8.2740
C18	5.0818	4.2193	2.8014	2.4323	3.7334	4.8880	6.4587	5.0707	2.4201	1.4152	4.2432	6.1531	7.0207	6.4483	4.8402	3.7229	1.3627		2.4799	3.7229	5.6580	6.4483	7.3201	7.4458	8.1034	7.1970	5.8046	4.0599	2.1243	1.0827	2.7029	4.6016	6.2673	7.5159	8.2740	8.4734
C19	5.0818	4.8880	3.7334	2.4323	2.8014	4.2193	6.4587	6.1531	4.2432	1.4152	2.4201	5.0707	7.4458	7.3201	6.4483	5.6580	3.7229	2.4799		1.3627	3.7229	4.8402	6.4483	7.0207	8.4734	8.2740	7.5159	6.2673	4.6016	2.7029	1.0827	2.1243	4.0599	5.8046	7.1970	8.1034
C20	4.8880	5.0818	4.2193	2.8014	2.4323	3.7334	6.1531	6.4587	5.0707	2.4201	1.4152	4.2432	7.3201	7.4458	7.0207	6.4483	4.8402	3.7229	1.3627		2.4799	3.7229	5.6580	6.4483	8.2740	8.4734	8.1034	7.1970	5.8046	4.0599	2.1243	1.0827	2.7029	4.6016	6.2673	7.5159
C21	4.2193	5.0818	4.8880	3.7334	2.4323	2.8014	5.0707	6.4587	6.1531	4.2432	1.4152	2.4201	6.4483	7.0207	7.4458	7.3201	6.4483	5.6580	3.7229	2.4799		1.3627	3.7229	4.8402	7.1970	8.1034	8.4734	8.2740	7.5159	6.2673	4.6016	2.7029	1.0827	2.1243	4.0599	5.8046
C22	3.7334	4.8880	5.0818	4.2193	2.8014	2.4323	4.2432	6.1531	6.4587	5.0707	2.4201	1.4152	5.6580	6.4483	7.3201	7.4458	7.0207	6.4483	4.8402	3.7229	1.3627		2.4799	3.7229	6.2673	7.5159	8.2740	8.4734	8.1034	7.1970	5.8046	4.0599	2.1243	1.0827	2.7029	4.6016
C23	2.8014	4.2193	5.0818	4.8880	3.7334	2.4323	2.4201	5.0707	6.4587	6.1531	4.2432	1.4152	3.7229	4.8402	6.4483	7.0207	7.4458	7.3201	6.4483	5.6580	3.7229	2.4799		1.3627	4.0599	5.8046	7.1970	8.1034	8.4734	8.2740	7.5159	6.2673	4.6016	2.7029	1.0827	2.1243
C24	2.4323	3.7334	4.8880	5.0818	4.2193	2.8014	1.4152	4.2432	6.1531	6.4587	5.0707	2.4201	2.4799	3.7229	5.6580	6.4483	7.3201	7.4458	7.0207	6.4483	4.8402	3.7229	1.3627		2.7029	4.6016	6.2673	7.5159	8.2740	8.4734	8.1034	7.1970	5.8046	4.0599	2.1243	1.0827
H25	3.4075	3.8842	5.3020	6.1368	5.8468	4.6000	2.1550	3.4025	6.1284	7.5236	7.0478	4.8674	1.0827	2.1243	4.6016	5.8046	7.5159	8.1034	8.4734	8.2740	7.1970	6.2673	4.0599	2.7029		2.4513	4.7566	6.7189	8.2387	9.1862	9.5133	9.1920	8.2387	6.7349	4.7566	2.4731
H26	3.8842	3.4075	4.6000	5.8468	6.1368	5.3020	3.4025	2.1550	4.8674	7.0478	7.5236	6.1284	2.1243	1.0827	2.7029	4.0599	6.2673	7.1970	8.2740	8.4734	8.1034	7.5159	5.8046	4.6016	2.4513		2.4731	4.7566	6.7349	8.2387	9.1920	9.5133	9.1862	8.2387	6.7189	4.7566
H27	4.6000	3.4075	3.8842	5.3020	6.1368	5.8468	4.8674	2.1550	3.4025	6.1284	7.5236	7.0478	4.0599	2.7029	1.0827	2.1243	4.6016	5.8046	7.5159	8.1034	8.4734	8.2740	7.1970	6.2673	4.7566	2.4731		2.4513	4.7566	6.7189	8.2387	9.1862	9.5133	9.1920	8.2387	6.7349
H28	5.3020	3.8842	3.4075	4.6000	5.8468	6.1368	6.1284	3.4025	2.1550	4.8674	7.0478	7.5236	5.8046	4.6016	2.1243	1.0827	2.7029	4.0599	6.2673	7.1970	8.2740	8.4734	8.1034	7.5159	6.7189	4.7566	2.4513		2.4731	4.7566	6.7349	8.2387	9.1920	9.5133	9.1862	8.2387
H29	5.8468	4.6000	3.4075	3.8842	5.3020	6.1368	7.0478	4.8674	2.1550	3.4025	6.1284	7.5236	7.1970	6.2673	4.0599	2.7029	1.0827	2.1243	4.6016	5.8046	7.5159	8.1034	8.4734	8.2740	8.2387	6.7349	4.7566	2.4731		2.4513	4.7566	6.7189	8.2387	9.1862	9.5133	9.1920
H30	6.1368	5.3020	3.8842	3.4075	4.6000	5.8468	7.5236	6.1284	3.4025	2.1550	4.8674	7.0478	8.1034	7.5159	5.8046	4.6016	2.1243	1.0827	2.7029	4.0599	6.2673	7.1970	8.2740	8.4734	9.1862	8.2387	6.7189	4.7566	2.4513		2.4731	4.7566	6.7349	8.2387	9.1920	9.5133
H31	6.1368	5.8468	4.6000	3.4075	3.8842	5.3020	7.5236	7.0478	4.8674	2.1550	3.4025	6.1284	8.4734	8.2740	7.1970	6.2673	4.0599	2.7029	1.0827	2.1243	4.6016	5.8046	7.5159	8.1034	9.5133	9.1920	8.2387	6.7349	4.7566	2.4731		2.4513	4.7566	6.7189	8.2387	9.1862
H32	5.8468	6.1368	5.3020	3.8842	3.4075	4.6000	7.0478	7.5236	6.1284	3.4025	2.1550	4.8674	8.2740	8.4734	8.1034	7.5159	5.8046	4.6016	2.1243	1.0827	2.7029	4.0599	6.2673	7.1970	9.1920	9.5133	9.1862	8.2387	6.7189	4.7566	2.4513		2.4731	4.7566	6.7349	8.2387
H33	5.3020	6.1368	5.8468	4.6000	3.4075	3.8842	6.1284	7.5236	7.0478	4.8674	2.1550	3.4025	7.5159	8.1034	8.4734	8.2740	7.1970	6.2673	4.0599	2.7029	1.0827	2.1243	4.6016	5.8046	8.2387	9.1862	9.5133	9.1920	8.2387	6.7349	4.7566	2.4731		2.4513	4.7566	6.7189
H34	4.6000	5.8468	6.1368	5.3020	3.8842	3.4075	4.8674	7.0478	7.5236	6.1284	3.4025	2.1550	6.2673	7.1970	8.2740	8.4734	8.1034	7.5159	5.8046	4.6016	2.1243	1.0827	2.7029	4.0599	6.7349	8.2387	9.1920	9.5133	9.1862	8.2387	6.7189	4.7566	2.4513		2.4731	4.7566
H35	3.8842	5.3020	6.1368	5.8468	4.6000	3.4075	3.4025	6.1284	7.5236	7.0478	4.8674	2.1550	4.6016	5.8046	7.5159	8.1034	8.4734	8.2740	7.1970	6.2673	4.0599	2.7029	1.0827	2.1243	4.7566	6.7189	8.2387	9.1862	9.5133	9.1920	8.2387	6.7349	4.7566	2.4731		2.4513
H36	3.4075	4.6000	5.8468	6.1368	5.3020	3.8842	2.1550	4.8674	7.0478	7.5236	6.1284	3.4025	2.7029	4.0599	6.2673	7.1970	8.2740	8.4734	8.1034	7.5159	5.8046	4.6016	2.1243	1.0827	2.4731	4.7566	6.7349	8.2387	9.1920	9.5133	9.1862	8.2387	6.7189	4.7566	2.4513

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	118.818		C1	C7	C24	118.818
C2	C1	C6	120.000		C2	C1	C7	120.000
C2	C3	C4	120.000		C2	C3	C9	120.000
C2	C8	C14	118.819		C2	C8	C15	118.819
C3	C2	C8	120.000		C3	C4	C5	120.000
C3	C4	C10	120.000		C3	C9	C16	118.819
C3	C9	C17	118.819		C4	C3	C9	120.000
C4	C5	C6	120.000		C4	C5	C11	120.000
C4	C10	C18	118.818		C4	C10	C19	118.818
C5	C4	C10	120.000		C5	C6	C12	120.000
C5	C11	C20	118.819		C5	C11	C21	118.819
C6	C1	C7	120.000		C6	C5	C11	120.000
C6	C12	C22	118.819		C6	C12	C23	118.819
C7	C13	C14	121.182		C7	C13	H25	118.639
C7	C24	C23	121.182		C7	C24	H36	118.639
C8	C14	C13	121.181		C8	C14	H26	118.639
C8	C15	C16	121.181		C8	C15	H27	118.639
C9	C16	C15	121.181		C9	C16	H28	118.639
C9	C17	C18	121.181		C9	C17	H29	118.639
C10	C18	C17	121.182		C10	C18	H30	118.639
C10	C19	C20	121.182		C10	C19	H31	118.639
C11	C20	C19	121.181		C11	C20	H32	118.639
C11	C21	C22	121.181		C11	C21	H33	118.639
C12	C22	C21	121.181		C12	C22	H34	118.639
C12	C23	C24	121.181		C12	C23	H35	118.639
C13	C7	C24	122.363		C13	C14	H26	120.180
C14	C8	C15	122.363		C14	C13	H25	120.180
C15	C16	H28	120.180		C16	C9	C17	122.363
C16	C15	H27	120.180		C17	C18	H30	120.180
C18	C10	C19	122.363		C18	C17	H29	120.180
C19	C20	H32	120.180		C20	C11	C21	122.363
C20	C19	H31	120.180		C21	C22	H34	120.180
C22	C12	C23	122.363		C22	C21	H33	120.180
C23	C24	H36	120.180		C24	C23	H35	120.180

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.062
2	C	0.062
3	C	0.062
4	C	0.062
5	C	0.062
6	C	0.062
7	C	0.059
8	C	0.059
9	C	0.059
10	C	0.059
11	C	0.059
12	C	0.059
13	C	-0.149
14	C	-0.149
15	C	-0.149
16	C	-0.149
17	C	-0.149
18	C	-0.149
19	C	-0.149
20	C	-0.149
21	C	-0.149
22	C	-0.149
23	C	-0.149
24	C	-0.149
25	H	0.089
26	H	0.089
27	H	0.089
28	H	0.089
29	H	0.089
30	H	0.089
31	H	0.089
32	H	0.089
33	H	0.089
34	H	0.089
35	H	0.089
36	H	0.089

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -116.492 0.000 0.000 y 0.000 -116.492 0.000 z 0.000 0.000 -143.260

Traceless   x y z x 13.384 0.000 0.000 y 0.000 13.384 0.000 z 0.000 0.000 -26.768

Polar 3z2-r2 -53.537 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	55.866	0.000	0.000
y	0.000	55.867	0.000
z	0.000	0.000	15.568

<r²> (average value of r²) Ų

<r2>	1708.086
(<r2>)1/2	41.329