All results from a given calculation for C₂₄H₁₂ (Coronene)

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-910.628767
Energy at 298.15K	-910.639526
HF Energy	-910.628767
Nuclear repulsion energy	1807.867667

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 B3LYP/STO-3G

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	3465	3092	0.00
2	A1g	1737	1551	0.00
3	A1g	1431	1277	0.00
4	A1g	1299	1159	0.00
5	A1g	1090	973	0.00
6	A1g	496	443	0.00
7	A1u	1029	918	0.00
8	A1u	547	488	0.00
9	A2g	3447	3076	0.00
10	A2g	1657	1479	0.00
11	A2g	1318	1177	0.00
12	A2g	970	866	0.00
13	A2g	661	590	0.00
14	A2u	907	809	75.35
15	A2u	567	506	11.31
16	A2u	126	113	2.73
17	B1g	820	732	0.00
18	B1g	169	151	0.00
19	B1u	3444	3074	0.00
20	B1u	1672	1492	0.00
21	B1u	1524	1360	0.00
22	B1u	1221	1090	0.00
23	B1u	693	619	0.00
24	B1u	580	518	0.00
25	B2g	1040	928	0.00
26	B2g	881	786	0.00
27	B2g	675	603	0.00
28	B2g	230	206	0.00
29	B2u	3466	3093	0.00
30	B2u	1590	1419	0.00
31	B2u	1439	1285	0.00
32	B2u	1252	1117	0.00
33	B2u	1199	1070	0.00
34	B2u	489	437	0.00
35	E1g	1032	921	0.00
35	E1g	1032	921	0.00
36	E1g	892	796	0.00
36	E1g	892	796	0.00
37	E1g	691	617	0.00
37	E1g	691	617	0.00
38	E1g	463	413	0.00
38	E1g	463	413	0.00
39	E1g	304	271	0.00
39	E1g	304	271	0.00
40	E1u	3465	3092	14.06
40	E1u	3465	3092	14.06
41	E1u	3447	3076	21.10
41	E1u	3447	3076	21.10
42	E1u	1744	1556	19.98
42	E1u	1744	1556	19.98
43	E1u	1618	1444	0.36
43	E1u	1618	1444	0.36
44	E1u	1487	1327	0.66
44	E1u	1487	1327	0.66
45	E1u	1395	1245	27.61
45	E1u	1395	1245	27.61
46	E1u	1296	1157	0.23
46	E1u	1296	1157	0.23
47	E1u	1213	1083	0.00
47	E1u	1213	1083	0.00
48	E1u	851	759	4.30
48	E1u	851	759	4.30
49	E1u	809	722	9.14
49	E1u	809	722	9.14
50	E1u	391	349	0.75
50	E1u	391	349	0.75
51	E2g	3466	3093	0.00
51	E2g	3466	3093	0.00
52	E2g	3446	3075	0.00
52	E2g	3446	3075	0.00
53	E2g	1734	1547	0.00
53	E2g	1734	1547	0.00
54	E2g	1561	1393	0.00
54	E2g	1561	1393	0.00
55	E2g	1530	1365	0.00
55	E2g	1530	1365	0.00
56	E2g	1489	1329	0.00
56	E2g	1489	1329	0.00
57	E2g	1298	1158	0.00
57	E2g	1298	1158	0.00
58	E2g	1242	1108	0.00
58	E2g	1242	1108	0.00
59	E2g	1047	935	0.00
59	E2g	1047	935	0.00
60	E2g	708	632	0.00
60	E2g	708	632	0.00
61	E2g	505	451	0.00
61	E2g	505	451	0.00
62	E2g	377	336	0.00
62	E2g	377	336	0.00
63	E2u	1037	925	0.00
63	E2u	1037	925	0.00
64	E2u	859	767	0.00
64	E2u	859	767	0.00
65	E2u	810	723	0.00
65	E2u	810	723	0.00
66	E2u	564	503	0.00
66	E2u	564	503	0.00
67	E2u	307	274	0.00
67	E2u	307	274	0.00
68	E2u	91	82	0.00
68	E2u	91	82	0.00

Unscaled Zero Point Vibrational Energy (zpe) 64734.9 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 57769.4 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 B3LYP/STO-3G

A	B	C
0.01085	0.01085	0.00543

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.448	0.000
C2	1.254	0.724	0.000
C3	1.254	-0.724	0.000
C4	0.000	-1.448	0.000
C5	-1.254	-0.724	0.000
C6	-1.254	0.724	0.000
C7	0.000	2.882	0.000
C8	2.496	1.441	0.000
C9	2.496	-1.441	0.000
C10	0.000	-2.882	0.000
C11	-2.496	-1.441	0.000
C12	-2.496	1.441	0.000
C13	1.267	3.578	0.000
C14	2.465	2.887	0.000
C15	3.732	0.691	0.000
C16	3.732	-0.691	0.000
C17	2.465	-2.887	0.000
C18	1.267	-3.578	0.000
C19	-1.267	-3.578	0.000
C20	-2.465	-2.887	0.000
C21	-3.732	-0.691	0.000
C22	-3.732	0.691	0.000
C23	-2.465	2.887	0.000
C24	-1.267	3.578	0.000
H25	1.261	4.676	0.000
H26	3.419	3.431	0.000
H27	4.681	1.246	0.000
H28	4.681	-1.246	0.000
H29	3.419	-3.431	0.000
H30	1.261	-4.676	0.000
H31	-1.261	-4.676	0.000
H32	-3.419	-3.431	0.000
H33	-4.681	-1.246	0.000
H34	-4.681	1.246	0.000
H35	-3.419	3.431	0.000
H36	-1.261	4.676	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		1.4476	2.5073	2.8952	2.5073	1.4476	1.4347	2.4962	3.8178	4.3299	3.8178	2.4962	2.4787	2.8540	3.8080	4.3016	4.9860	5.1828	5.1828	4.9860	4.3016	3.8080	2.8540	2.4787	3.4665	3.9527	4.6850	5.4003	5.9572	6.2526	6.2526	5.9572	5.4003	4.6850	3.9527	3.4665
C2	1.4476		1.4476	2.5073	2.8952	2.5073	2.4962	1.4347	2.4962	3.8178	4.3299	3.8178	2.8540	2.4787	2.4787	2.8540	3.8080	4.3016	4.9860	5.1828	5.1828	4.9860	4.3016	3.8080	3.9527	3.4665	3.4665	3.9527	4.6850	5.4003	5.9572	6.2526	6.2526	5.9572	5.4003	4.6850
C3	2.5073	1.4476		1.4476	2.5073	2.8952	3.8178	2.4962	1.4347	2.4962	3.8178	4.3299	4.3016	3.8080	2.8540	2.4787	2.4787	2.8540	3.8080	4.3016	4.9860	5.1828	5.1828	4.9860	5.4003	4.6850	3.9527	3.4665	3.4665	3.9527	4.6850	5.4003	5.9572	6.2526	6.2526	5.9572
C4	2.8952	2.5073	1.4476		1.4476	2.5073	4.3299	3.8178	2.4962	1.4347	2.4962	3.8178	5.1828	4.9860	4.3016	3.8080	2.8540	2.4787	2.4787	2.8540	3.8080	4.3016	4.9860	5.1828	6.2526	5.9572	5.4003	4.6850	3.9527	3.4665	3.4665	3.9527	4.6850	5.4003	5.9572	6.2526
C5	2.5073	2.8952	2.5073	1.4476		1.4476	3.8178	4.3299	3.8178	2.4962	1.4347	2.4962	4.9860	5.1828	5.1828	4.9860	4.3016	3.8080	2.8540	2.4787	2.4787	2.8540	3.8080	4.3016	5.9572	6.2526	6.2526	5.9572	5.4003	4.6850	3.9527	3.4665	3.4665	3.9527	4.6850	5.4003
C6	1.4476	2.5073	2.8952	2.5073	1.4476		2.4962	3.8178	4.3299	3.8178	2.4962	1.4347	3.8080	4.3016	4.9860	5.1828	5.1828	4.9860	4.3016	3.8080	2.8540	2.4787	2.4787	2.8540	4.6850	5.4003	5.9572	6.2526	6.2526	5.9572	5.4003	4.6850	3.9527	3.4665	3.4665	3.9527
C7	1.4347	2.4962	3.8178	4.3299	3.8178	2.4962		2.8823	4.9923	5.7646	4.9923	2.8823	1.4457	2.4647	4.3278	5.1672	6.2733	6.5833	6.5833	6.2733	5.1672	4.3278	2.4647	1.4457	2.1932	3.4629	4.9585	6.2410	7.1794	7.6633	7.6633	7.1794	6.2410	4.9585	3.4629	2.1932
C8	2.4962	1.4347	2.4962	3.8178	4.3299	3.8178	2.8823		2.8823	4.9923	5.7646	4.9923	2.4647	1.4457	1.4457	2.4647	4.3278	5.1672	6.2733	6.5833	6.5833	6.2733	5.1672	4.3278	3.4629	2.1932	2.1932	3.4629	4.9585	6.2410	7.1794	7.6633	7.6633	7.1794	6.2410	4.9585
C9	3.8178	2.4962	1.4347	2.4962	3.8178	4.3299	4.9923	2.8823		2.8823	4.9923	5.7646	5.1672	4.3278	2.4647	1.4457	1.4457	2.4647	4.3278	5.1672	6.2733	6.5833	6.5833	6.2733	6.2410	4.9585	3.4629	2.1932	2.1932	3.4629	4.9585	6.2410	7.1794	7.6633	7.6633	7.1794
C10	4.3299	3.8178	2.4962	1.4347	2.4962	3.8178	5.7646	4.9923	2.8823		2.8823	4.9923	6.5833	6.2733	5.1672	4.3278	2.4647	1.4457	1.4457	2.4647	4.3278	5.1672	6.2733	6.5833	7.6633	7.1794	6.2410	4.9585	3.4629	2.1932	2.1932	3.4629	4.9585	6.2410	7.1794	7.6633
C11	3.8178	4.3299	3.8178	2.4962	1.4347	2.4962	4.9923	5.7646	4.9923	2.8823		2.8823	6.2733	6.5833	6.5833	6.2733	5.1672	4.3278	2.4647	1.4457	1.4457	2.4647	4.3278	5.1672	7.1794	7.6633	7.6633	7.1794	6.2410	4.9585	3.4629	2.1932	2.1932	3.4629	4.9585	6.2410
C12	2.4962	3.8178	4.3299	3.8178	2.4962	1.4347	2.8823	4.9923	5.7646	4.9923	2.8823		4.3278	5.1672	6.2733	6.5833	6.5833	6.2733	5.1672	4.3278	2.4647	1.4457	1.4457	2.4647	4.9585	6.2410	7.1794	7.6633	7.6633	7.1794	6.2410	4.9585	3.4629	2.1932	2.1932	3.4629
C13	2.4787	2.8540	4.3016	5.1828	4.9860	3.8080	1.4457	2.4647	5.1672	6.5833	6.2733	4.3278		1.3825	3.7957	4.9295	6.5743	7.1556	7.5913	7.4644	6.5743	5.7731	3.7957	2.5349	1.0987	2.1568	4.1338	5.9091	7.3313	8.2543	8.6329	8.4311	7.6581	6.3889	4.6890	2.7572
C14	2.8540	2.4787	3.8080	4.9860	5.1828	4.3016	2.4647	1.4457	4.3278	6.2733	6.5833	5.1672	1.3825		2.5349	3.7957	5.7731	6.5743	7.4644	7.5913	7.1556	6.5743	4.9295	3.7957	2.1568	1.0987	2.7572	4.6890	6.3889	7.6581	8.4311	8.6329	8.2543	7.3313	5.9091	4.1338
C15	3.8080	2.4787	2.8540	4.3016	5.1828	4.9860	4.3278	1.4457	2.4647	5.1672	6.5833	6.2733	3.7957	2.5349		1.3825	3.7957	4.9295	6.5743	7.1556	7.5913	7.4644	6.5743	5.7731	4.6890	2.7572	1.0987	2.1568	4.1338	5.9091	7.3313	8.2543	8.6329	8.4311	7.6581	6.3889
C16	4.3016	2.8540	2.4787	3.8080	4.9860	5.1828	5.1672	2.4647	1.4457	4.3278	6.2733	6.5833	4.9295	3.7957	1.3825		2.5349	3.7957	5.7731	6.5743	7.4644	7.5913	7.1556	6.5743	5.9091	4.1338	2.1568	1.0987	2.7572	4.6890	6.3889	7.6581	8.4311	8.6329	8.2543	7.3313
C17	4.9860	3.8080	2.4787	2.8540	4.3016	5.1828	6.2733	4.3278	1.4457	2.4647	5.1672	6.5833	6.5743	5.7731	3.7957	2.5349		1.3825	3.7957	4.9295	6.5743	7.1556	7.5913	7.4644	7.6581	6.3889	4.6890	2.7572	1.0987	2.1568	4.1338	5.9091	7.3313	8.2543	8.6329	8.4311
C18	5.1828	4.3016	2.8540	2.4787	3.8080	4.9860	6.5833	5.1672	2.4647	1.4457	4.3278	6.2733	7.1556	6.5743	4.9295	3.7957	1.3825		2.5349	3.7957	5.7731	6.5743	7.4644	7.5913	8.2543	7.3313	5.9091	4.1338	2.1568	1.0987	2.7572	4.6890	6.3889	7.6581	8.4311	8.6329
C19	5.1828	4.9860	3.8080	2.4787	2.8540	4.3016	6.5833	6.2733	4.3278	1.4457	2.4647	5.1672	7.5913	7.4644	6.5743	5.7731	3.7957	2.5349		1.3825	3.7957	4.9295	6.5743	7.1556	8.6329	8.4311	7.6581	6.3889	4.6890	2.7572	1.0987	2.1568	4.1338	5.9091	7.3313	8.2543
C20	4.9860	5.1828	4.3016	2.8540	2.4787	3.8080	6.2733	6.5833	5.1672	2.4647	1.4457	4.3278	7.4644	7.5913	7.1556	6.5743	4.9295	3.7957	1.3825		2.5349	3.7957	5.7731	6.5743	8.4311	8.6329	8.2543	7.3313	5.9091	4.1338	2.1568	1.0987	2.7572	4.6890	6.3889	7.6581
C21	4.3016	5.1828	4.9860	3.8080	2.4787	2.8540	5.1672	6.5833	6.2733	4.3278	1.4457	2.4647	6.5743	7.1556	7.5913	7.4644	6.5743	5.7731	3.7957	2.5349		1.3825	3.7957	4.9295	7.3313	8.2543	8.6329	8.4311	7.6581	6.3889	4.6890	2.7572	1.0987	2.1568	4.1338	5.9091
C22	3.8080	4.9860	5.1828	4.3016	2.8540	2.4787	4.3278	6.2733	6.5833	5.1672	2.4647	1.4457	5.7731	6.5743	7.4644	7.5913	7.1556	6.5743	4.9295	3.7957	1.3825		2.5349	3.7957	6.3889	7.6581	8.4311	8.6329	8.2543	7.3313	5.9091	4.1338	2.1568	1.0987	2.7572	4.6890
C23	2.8540	4.3016	5.1828	4.9860	3.8080	2.4787	2.4647	5.1672	6.5833	6.2733	4.3278	1.4457	3.7957	4.9295	6.5743	7.1556	7.5913	7.4644	6.5743	5.7731	3.7957	2.5349		1.3825	4.1338	5.9091	7.3313	8.2543	8.6329	8.4311	7.6581	6.3889	4.6890	2.7572	1.0987	2.1568
C24	2.4787	3.8080	4.9860	5.1828	4.3016	2.8540	1.4457	4.3278	6.2733	6.5833	5.1672	2.4647	2.5349	3.7957	5.7731	6.5743	7.4644	7.5913	7.1556	6.5743	4.9295	3.7957	1.3825		2.7572	4.6890	6.3889	7.6581	8.4311	8.6329	8.2543	7.3313	5.9091	4.1338	2.1568	1.0987
H25	3.4665	3.9527	5.4003	6.2526	5.9572	4.6850	2.1932	3.4629	6.2410	7.6633	7.1794	4.9585	1.0987	2.1568	4.6890	5.9091	7.6581	8.2543	8.6329	8.4311	7.3313	6.3889	4.1338	2.7572		2.4916	4.8436	6.8385	8.3894	9.3529	9.6872	9.3613	8.3894	6.8613	4.8436	2.5228
H26	3.9527	3.4665	4.6850	5.9572	6.2526	5.4003	3.4629	2.1932	4.9585	7.1794	7.6633	6.2410	2.1568	1.0987	2.7572	4.1338	6.3889	7.3313	8.4311	8.6329	8.2543	7.6581	5.9091	4.6890	2.4916		2.5228	4.8436	6.8613	8.3894	9.3613	9.6872	9.3529	8.3894	6.8385	4.8436
H27	4.6850	3.4665	3.9527	5.4003	6.2526	5.9572	4.9585	2.1932	3.4629	6.2410	7.6633	7.1794	4.1338	2.7572	1.0987	2.1568	4.6890	5.9091	7.6581	8.2543	8.6329	8.4311	7.3313	6.3889	4.8436	2.5228		2.4916	4.8436	6.8385	8.3894	9.3529	9.6872	9.3613	8.3894	6.8613
H28	5.4003	3.9527	3.4665	4.6850	5.9572	6.2526	6.2410	3.4629	2.1932	4.9585	7.1794	7.6633	5.9091	4.6890	2.1568	1.0987	2.7572	4.1338	6.3889	7.3313	8.4311	8.6329	8.2543	7.6581	6.8385	4.8436	2.4916		2.5228	4.8436	6.8613	8.3894	9.3613	9.6872	9.3529	8.3894
H29	5.9572	4.6850	3.4665	3.9527	5.4003	6.2526	7.1794	4.9585	2.1932	3.4629	6.2410	7.6633	7.3313	6.3889	4.1338	2.7572	1.0987	2.1568	4.6890	5.9091	7.6581	8.2543	8.6329	8.4311	8.3894	6.8613	4.8436	2.5228		2.4916	4.8436	6.8385	8.3894	9.3529	9.6872	9.3613
H30	6.2526	5.4003	3.9527	3.4665	4.6850	5.9572	7.6633	6.2410	3.4629	2.1932	4.9585	7.1794	8.2543	7.6581	5.9091	4.6890	2.1568	1.0987	2.7572	4.1338	6.3889	7.3313	8.4311	8.6329	9.3529	8.3894	6.8385	4.8436	2.4916		2.5228	4.8436	6.8613	8.3894	9.3613	9.6872
H31	6.2526	5.9572	4.6850	3.4665	3.9527	5.4003	7.6633	7.1794	4.9585	2.1932	3.4629	6.2410	8.6329	8.4311	7.3313	6.3889	4.1338	2.7572	1.0987	2.1568	4.6890	5.9091	7.6581	8.2543	9.6872	9.3613	8.3894	6.8613	4.8436	2.5228		2.4916	4.8436	6.8385	8.3894	9.3529
H32	5.9572	6.2526	5.4003	3.9527	3.4665	4.6850	7.1794	7.6633	6.2410	3.4629	2.1932	4.9585	8.4311	8.6329	8.2543	7.6581	5.9091	4.6890	2.1568	1.0987	2.7572	4.1338	6.3889	7.3313	9.3613	9.6872	9.3529	8.3894	6.8385	4.8436	2.4916		2.5228	4.8436	6.8613	8.3894
H33	5.4003	6.2526	5.9572	4.6850	3.4665	3.9527	6.2410	7.6633	7.1794	4.9585	2.1932	3.4629	7.6581	8.2543	8.6329	8.4311	7.3313	6.3889	4.1338	2.7572	1.0987	2.1568	4.6890	5.9091	8.3894	9.3529	9.6872	9.3613	8.3894	6.8613	4.8436	2.5228		2.4916	4.8436	6.8385
H34	4.6850	5.9572	6.2526	5.4003	3.9527	3.4665	4.9585	7.1794	7.6633	6.2410	3.4629	2.1932	6.3889	7.3313	8.4311	8.6329	8.2543	7.6581	5.9091	4.6890	2.1568	1.0987	2.7572	4.1338	6.8613	8.3894	9.3613	9.6872	9.3529	8.3894	6.8385	4.8436	2.4916		2.5228	4.8436
H35	3.9527	5.4003	6.2526	5.9572	4.6850	3.4665	3.4629	6.2410	7.6633	7.1794	4.9585	2.1932	4.6890	5.9091	7.6581	8.2543	8.6329	8.4311	7.3313	6.3889	4.1338	2.7572	1.0987	2.1568	4.8436	6.8385	8.3894	9.3529	9.6872	9.3613	8.3894	6.8613	4.8436	2.5228		2.4916
H36	3.4665	4.6850	5.9572	6.2526	5.4003	3.9527	2.1932	4.9585	7.1794	7.6633	6.2410	3.4629	2.7572	4.1338	6.3889	7.3313	8.4311	8.6329	8.2543	7.6581	5.9091	4.6890	2.1568	1.0987	2.5228	4.8436	6.8613	8.3894	9.3613	9.6872	9.3529	8.3894	6.8385	4.8436	2.4916

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	118.755		C1	C7	C24	118.755
C2	C1	C6	120.000		C2	C1	C7	120.000
C2	C3	C4	120.000		C2	C3	C9	120.000
C2	C8	C14	118.755		C2	C8	C15	118.755
C3	C2	C8	120.000		C3	C4	C5	120.000
C3	C4	C10	120.000		C3	C9	C16	118.755
C3	C9	C17	118.755		C4	C3	C9	120.000
C4	C5	C6	120.000		C4	C5	C11	120.000
C4	C10	C18	118.755		C4	C10	C19	118.755
C5	C4	C10	120.000		C5	C6	C12	120.000
C5	C11	C20	118.755		C5	C11	C21	118.755
C6	C1	C7	120.000		C6	C5	C11	120.000
C6	C12	C22	118.755		C6	C12	C23	118.755
C7	C13	C14	121.245		C7	C13	H25	118.441
C7	C24	C23	121.245		C7	C24	H36	118.441
C8	C14	C13	121.245		C8	C14	H26	118.441
C8	C15	C16	121.245		C8	C15	H27	118.441
C9	C16	C15	121.245		C9	C16	H28	118.441
C9	C17	C18	121.245		C9	C17	H29	118.441
C10	C18	C17	121.245		C10	C18	H30	118.441
C10	C19	C20	121.245		C10	C19	H31	118.441
C11	C20	C19	121.245		C11	C20	H32	118.441
C11	C21	C22	121.245		C11	C21	H33	118.441
C12	C22	C21	121.245		C12	C22	H34	118.441
C12	C23	C24	121.245		C12	C23	H35	118.441
C13	C7	C24	122.490		C13	C14	H26	120.314
C14	C8	C15	122.490		C14	C13	H25	120.314
C15	C16	H28	120.314		C16	C9	C17	122.490
C16	C15	H27	120.314		C17	C18	H30	120.314
C18	C10	C19	122.490		C18	C17	H29	120.314
C19	C20	H32	120.314		C20	C11	C21	122.490
C20	C19	H31	120.314		C21	C22	H34	120.314
C22	C12	C23	122.490		C22	C21	H33	120.314
C23	C24	H36	120.314		C24	C23	H35	120.314

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.002
2	C	-0.002
3	C	-0.002
4	C	-0.002
5	C	-0.002
6	C	-0.002
7	C	-0.004
8	C	-0.004
9	C	-0.004
10	C	-0.004
11	C	-0.004
12	C	-0.004
13	C	-0.077
14	C	-0.077
15	C	-0.077
16	C	-0.077
17	C	-0.077
18	C	-0.077
19	C	-0.077
20	C	-0.077
21	C	-0.077
22	C	-0.077
23	C	-0.077
24	C	-0.077
25	H	0.080
26	H	0.080
27	H	0.080
28	H	0.080
29	H	0.080
30	H	0.080
31	H	0.080
32	H	0.080
33	H	0.080
34	H	0.080
35	H	0.080
36	H	0.080

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -111.489 0.000 0.000 y 0.000 -111.489 0.000 z 0.000 0.000 -130.100

Traceless   x y z x 9.305 0.000 0.000 y 0.000 9.305 0.000 z 0.000 0.000 -18.611

Polar 3z2-r2 -37.221 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	41.620	0.000	0.000
y	0.000	41.620	0.000
z	0.000	0.000	3.568

<r²> (average value of r²) Ų

<r2>	1766.856
(<r2>)1/2	42.034