All results from a given calculation for C₂₄H₁₂ (Coronene)

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-916.413209
Energy at 298.15K	-916.424815
HF Energy	-916.413209
Nuclear repulsion energy	1815.260050

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 BLYP/3-21G*

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	3122	3101	0.00
2	A1g	1573	1563	0.00
3	A1g	1317	1309	0.00
4	A1g	1226	1218	0.00
5	A1g	1018	1011	0.00
6	A1g	467	464	0.00
7	A1u	940	934	0.00
8	A1u	529	525	0.00
9	A2g	3098	3078	0.00
10	A2g	1514	1504	0.00
11	A2g	1254	1246	0.00
12	A2g	935	929	0.00
13	A2g	648	644	0.00
14	A2u	848	843	179.19
15	A2u	534	530	31.37
16	A2u	119	119	6.87
17	B1g	755	750	0.00
18	B1g	163	162	0.00
19	B1u	3102	3082	0.00
20	B1u	1498	1488	0.00
21	B1u	1438	1429	0.00
22	B1u	1169	1161	0.00
23	B1u	672	667	0.00
24	B1u	554	550	0.00
25	B2g	962	956	0.00
26	B2g	782	777	0.00
27	B2g	622	618	0.00
28	B2g	222	220	0.00
29	B2u	3117	3097	0.00
30	B2u	1444	1434	0.00
31	B2u	1318	1310	0.00
32	B2u	1177	1169	0.00
33	B2u	1170	1163	0.00
34	B2u	480	477	0.00
35	E1g	947	941	0.00
35	E1g	947	941	0.00
36	E1g	830	824	0.00
36	E1g	830	824	0.00
37	E1g	651	646	0.00
37	E1g	651	646	0.00
38	E1g	444	441	0.00
38	E1g	444	441	0.00
39	E1g	282	280	0.00
39	E1g	282	280	0.00
40	E1u	3120	3100	97.43
40	E1u	3120	3100	97.44
41	E1u	3099	3079	4.38
41	E1u	3099	3079	4.38
42	E1u	1576	1566	15.27
42	E1u	1576	1566	15.26
43	E1u	1488	1479	1.22
43	E1u	1488	1479	1.22
44	E1u	1355	1347	0.52
44	E1u	1355	1347	0.52
45	E1u	1315	1306	23.78
45	E1u	1315	1306	23.78
46	E1u	1212	1204	1.13
46	E1u	1212	1204	1.13
47	E1u	1148	1141	4.95
47	E1u	1148	1141	4.96
48	E1u	799	794	0.21
48	E1u	799	794	0.21
49	E1u	780	775	4.64
49	E1u	780	775	4.64
50	E1u	380	378	3.33
50	E1u	380	378	3.33
51	E2g	3118	3098	0.00
51	E2g	3118	3098	0.00
52	E2g	3101	3081	0.00
52	E2g	3101	3081	0.00
53	E2g	1563	1553	0.00
53	E2g	1563	1553	0.00
54	E2g	1450	1440	0.00
54	E2g	1450	1440	0.00
55	E2g	1409	1400	0.00
55	E2g	1409	1400	0.00
56	E2g	1367	1358	0.00
56	E2g	1367	1358	0.00
57	E2g	1223	1216	0.00
57	E2g	1223	1216	0.00
58	E2g	1178	1170	0.00
58	E2g	1178	1170	0.00
59	E2g	983	977	0.00
59	E2g	983	977	0.00
60	E2g	683	679	0.00
60	E2g	683	679	0.00
61	E2g	494	491	0.00
61	E2g	494	491	0.00
62	E2g	367	364	0.00
62	E2g	367	364	0.00
63	E2u	957	951	0.00
63	E2u	957	951	0.00
64	E2u	794	789	0.00
64	E2u	794	789	0.00
65	E2u	743	738	0.00
65	E2u	743	738	0.00
66	E2u	524	520	0.00
66	E2u	524	520	0.00
67	E2u	294	292	0.00
67	E2u	294	292	0.00
68	E2u	88	87	0.00
68	E2u	88	87	0.00

Unscaled Zero Point Vibrational Energy (zpe) 59655.1 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 59267.4 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 BLYP/3-21G*

A	B	C
0.01094	0.01094	0.00547

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

Geometric Data calculated at BLYP/3-21G*

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.438	0.000
C2	1.245	0.719	0.000
C3	1.245	-0.719	0.000
C4	0.000	-1.438	0.000
C5	-1.245	-0.719	0.000
C6	-1.245	0.719	0.000
C7	0.000	2.874	0.000
C8	2.489	1.437	0.000
C9	2.489	-1.437	0.000
C10	0.000	-2.874	0.000
C11	-2.489	-1.437	0.000
C12	-2.489	1.437	0.000
C13	1.259	3.564	0.000
C14	2.457	2.872	0.000
C15	3.716	0.692	0.000
C16	3.716	-0.692	0.000
C17	2.457	-2.872	0.000
C18	1.259	-3.564	0.000
C19	-1.259	-3.564	0.000
C20	-2.457	-2.872	0.000
C21	-3.716	-0.692	0.000
C22	-3.716	0.692	0.000
C23	-2.457	2.872	0.000
C24	-1.259	3.564	0.000
H25	1.254	4.656	0.000
H26	3.405	3.414	0.000
H27	4.659	1.242	0.000
H28	4.659	-1.242	0.000
H29	3.405	-3.414	0.000
H30	1.254	-4.656	0.000
H31	-1.254	-4.656	0.000
H32	-3.405	-3.414	0.000
H33	-4.659	-1.242	0.000
H34	-4.659	1.242	0.000
H35	-3.405	3.414	0.000
H36	-1.254	4.656	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		1.4379	2.4905	2.8758	2.4905	1.4379	1.4363	2.4891	3.8028	4.3121	3.8028	2.4891	2.4706	2.8450	3.7898	4.2829	4.9610	5.1577	5.1577	4.9610	4.2829	3.7898	2.8450	2.4706	3.4536	3.9369	4.6631	5.3748	5.9274	6.2214	6.2214	5.9274	5.3748	4.6631	3.9369	3.4536
C2	1.4379		1.4379	2.4905	2.8758	2.4905	2.4891	1.4363	2.4891	3.8028	4.3121	3.8028	2.8450	2.4706	2.4706	2.8450	3.7898	4.2829	4.9610	5.1577	5.1577	4.9610	4.2829	3.7898	3.9369	3.4536	3.4536	3.9369	4.6631	5.3748	5.9274	6.2214	6.2214	5.9274	5.3748	4.6631
C3	2.4905	1.4379		1.4379	2.4905	2.8758	3.8028	2.4891	1.4363	2.4891	3.8028	4.3121	4.2829	3.7898	2.8450	2.4706	2.4706	2.8450	3.7898	4.2829	4.9610	5.1577	5.1577	4.9610	5.3748	4.6631	3.9369	3.4536	3.4536	3.9369	4.6631	5.3748	5.9274	6.2214	6.2214	5.9274
C4	2.8758	2.4905	1.4379		1.4379	2.4905	4.3121	3.8028	2.4891	1.4363	2.4891	3.8028	5.1577	4.9610	4.2829	3.7898	2.8450	2.4706	2.4706	2.8450	3.7898	4.2829	4.9610	5.1577	6.2214	5.9274	5.3748	4.6631	3.9369	3.4536	3.4536	3.9369	4.6631	5.3748	5.9274	6.2214
C5	2.4905	2.8758	2.4905	1.4379		1.4379	3.8028	4.3121	3.8028	2.4891	1.4363	2.4891	4.9610	5.1577	5.1577	4.9610	4.2829	3.7898	2.8450	2.4706	2.4706	2.8450	3.7898	4.2829	5.9274	6.2214	6.2214	5.9274	5.3748	4.6631	3.9369	3.4536	3.4536	3.9369	4.6631	5.3748
C6	1.4379	2.4905	2.8758	2.4905	1.4379		2.4891	3.8028	4.3121	3.8028	2.4891	1.4363	3.7898	4.2829	4.9610	5.1577	5.1577	4.9610	4.2829	3.7898	2.8450	2.4706	2.4706	2.8450	4.6631	5.3748	5.9274	6.2214	6.2214	5.9274	5.3748	4.6631	3.9369	3.4536	3.4536	3.9369
C7	1.4363	2.4891	3.8028	4.3121	3.8028	2.4891		2.8742	4.9783	5.7484	4.9783	2.8742	1.4351	2.4572	4.3091	5.1502	6.2494	6.5600	6.5600	6.2494	5.1502	4.3091	2.4572	1.4351	2.1786	3.4476	4.9366	6.2169	7.1508	7.6338	7.6338	7.1508	6.2169	4.9366	3.4476	2.1786
C8	2.4891	1.4363	2.4891	3.8028	4.3121	3.8028	2.8742		2.8742	4.9783	5.7484	4.9783	2.4572	1.4351	1.4351	2.4572	4.3091	5.1502	6.2494	6.5600	6.5600	6.2494	5.1502	4.3091	3.4476	2.1786	2.1786	3.4476	4.9366	6.2169	7.1508	7.6338	7.6338	7.1508	6.2169	4.9366
C9	3.8028	2.4891	1.4363	2.4891	3.8028	4.3121	4.9783	2.8742		2.8742	4.9783	5.7484	5.1502	4.3091	2.4572	1.4351	1.4351	2.4572	4.3091	5.1502	6.2494	6.5600	6.5600	6.2494	6.2169	4.9366	3.4476	2.1786	2.1786	3.4476	4.9366	6.2169	7.1508	7.6338	7.6338	7.1508
C10	4.3121	3.8028	2.4891	1.4363	2.4891	3.8028	5.7484	4.9783	2.8742		2.8742	4.9783	6.5600	6.2494	5.1502	4.3091	2.4572	1.4351	1.4351	2.4572	4.3091	5.1502	6.2494	6.5600	7.6338	7.1508	6.2169	4.9366	3.4476	2.1786	2.1786	3.4476	4.9366	6.2169	7.1508	7.6338
C11	3.8028	4.3121	3.8028	2.4891	1.4363	2.4891	4.9783	5.7484	4.9783	2.8742		2.8742	6.2494	6.5600	6.5600	6.2494	5.1502	4.3091	2.4572	1.4351	1.4351	2.4572	4.3091	5.1502	7.1508	7.6338	7.6338	7.1508	6.2169	4.9366	3.4476	2.1786	2.1786	3.4476	4.9366	6.2169
C12	2.4891	3.8028	4.3121	3.8028	2.4891	1.4363	2.8742	4.9783	5.7484	4.9783	2.8742		4.3091	5.1502	6.2494	6.5600	6.5600	6.2494	5.1502	4.3091	2.4572	1.4351	1.4351	2.4572	4.9366	6.2169	7.1508	7.6338	7.6338	7.1508	6.2169	4.9366	3.4476	2.1786	2.1786	3.4476
C13	2.4706	2.8450	4.2829	5.1577	4.9610	3.7898	1.4351	2.4572	5.1502	6.5600	6.2494	4.3091		1.3841	3.7796	4.9143	6.5464	7.1278	7.5592	7.4314	6.5464	5.7437	3.7796	2.5171	1.0920	2.1519	4.1176	5.8873	7.3004	8.2197	8.5951	8.3927	7.6233	6.3568	4.6661	2.7394
C14	2.8450	2.4706	3.7898	4.9610	5.1577	4.2829	2.4572	1.4351	4.3091	6.2494	6.5600	5.1502	1.3841		2.5170	3.7796	5.7437	6.5464	7.4314	7.5592	7.1278	6.5464	4.9143	3.7796	2.1519	1.0920	2.7394	4.6661	6.3568	7.6233	8.3927	8.5951	8.2197	7.3004	5.8873	4.1176
C15	3.7898	2.4706	2.8450	4.2829	5.1577	4.9610	4.3091	1.4351	2.4572	5.1502	6.5600	6.2494	3.7796	2.5170		1.3841	3.7796	4.9143	6.5464	7.1278	7.5592	7.4314	6.5464	5.7437	4.6661	2.7394	1.0920	2.1519	4.1176	5.8873	7.3004	8.2197	8.5951	8.3927	7.6233	6.3568
C16	4.2829	2.8450	2.4706	3.7898	4.9610	5.1577	5.1502	2.4572	1.4351	4.3091	6.2494	6.5600	4.9143	3.7796	1.3841		2.5170	3.7796	5.7437	6.5464	7.4314	7.5592	7.1278	6.5464	5.8873	4.1176	2.1519	1.0920	2.7394	4.6661	6.3568	7.6233	8.3927	8.5951	8.2197	7.3004
C17	4.9610	3.7898	2.4706	2.8450	4.2829	5.1577	6.2494	4.3091	1.4351	2.4572	5.1502	6.5600	6.5464	5.7437	3.7796	2.5170		1.3841	3.7796	4.9143	6.5464	7.1278	7.5592	7.4314	7.6233	6.3568	4.6661	2.7394	1.0920	2.1519	4.1176	5.8873	7.3004	8.2197	8.5951	8.3927
C18	5.1577	4.2829	2.8450	2.4706	3.7898	4.9610	6.5600	5.1502	2.4572	1.4351	4.3091	6.2494	7.1278	6.5464	4.9143	3.7796	1.3841		2.5171	3.7796	5.7437	6.5464	7.4314	7.5592	8.2197	7.3004	5.8873	4.1176	2.1519	1.0920	2.7394	4.6661	6.3568	7.6233	8.3927	8.5951
C19	5.1577	4.9610	3.7898	2.4706	2.8450	4.2829	6.5600	6.2494	4.3091	1.4351	2.4572	5.1502	7.5592	7.4314	6.5464	5.7437	3.7796	2.5171		1.3841	3.7796	4.9143	6.5464	7.1278	8.5951	8.3927	7.6233	6.3568	4.6661	2.7394	1.0920	2.1519	4.1176	5.8873	7.3004	8.2197
C20	4.9610	5.1577	4.2829	2.8450	2.4706	3.7898	6.2494	6.5600	5.1502	2.4572	1.4351	4.3091	7.4314	7.5592	7.1278	6.5464	4.9143	3.7796	1.3841		2.5170	3.7796	5.7437	6.5464	8.3927	8.5951	8.2197	7.3004	5.8873	4.1176	2.1519	1.0920	2.7394	4.6661	6.3568	7.6233
C21	4.2829	5.1577	4.9610	3.7898	2.4706	2.8450	5.1502	6.5600	6.2494	4.3091	1.4351	2.4572	6.5464	7.1278	7.5592	7.4314	6.5464	5.7437	3.7796	2.5170		1.3841	3.7796	4.9143	7.3004	8.2197	8.5951	8.3927	7.6233	6.3568	4.6661	2.7394	1.0920	2.1519	4.1176	5.8873
C22	3.7898	4.9610	5.1577	4.2829	2.8450	2.4706	4.3091	6.2494	6.5600	5.1502	2.4572	1.4351	5.7437	6.5464	7.4314	7.5592	7.1278	6.5464	4.9143	3.7796	1.3841		2.5170	3.7796	6.3568	7.6233	8.3927	8.5951	8.2197	7.3004	5.8873	4.1176	2.1519	1.0920	2.7394	4.6661
C23	2.8450	4.2829	5.1577	4.9610	3.7898	2.4706	2.4572	5.1502	6.5600	6.2494	4.3091	1.4351	3.7796	4.9143	6.5464	7.1278	7.5592	7.4314	6.5464	5.7437	3.7796	2.5170		1.3841	4.1176	5.8873	7.3004	8.2197	8.5951	8.3927	7.6233	6.3568	4.6661	2.7394	1.0920	2.1519
C24	2.4706	3.7898	4.9610	5.1577	4.2829	2.8450	1.4351	4.3091	6.2494	6.5600	5.1502	2.4572	2.5171	3.7796	5.7437	6.5464	7.4314	7.5592	7.1278	6.5464	4.9143	3.7796	1.3841		2.7394	4.6661	6.3568	7.6233	8.3927	8.5951	8.2197	7.3004	5.8873	4.1176	2.1519	1.0920
H25	3.4536	3.9369	5.3748	6.2214	5.9274	4.6631	2.1786	3.4476	6.2169	7.6338	7.1508	4.9366	1.0920	2.1519	4.6661	5.8873	7.6233	8.2197	8.5951	8.3927	7.3004	6.3568	4.1176	2.7394		2.4841	4.8217	6.8103	8.3515	9.3117	9.6435	9.3180	8.3515	6.8276	4.8217	2.5077
H26	3.9369	3.4536	4.6631	5.9274	6.2214	5.3748	3.4476	2.1786	4.9366	7.1508	7.6338	6.2169	2.1519	1.0920	2.7394	4.1176	6.3568	7.3004	8.3927	8.5951	8.2197	7.6233	5.8873	4.6661	2.4841		2.5077	4.8217	6.8276	8.3515	9.3180	9.6435	9.3117	8.3515	6.8103	4.8217
H27	4.6631	3.4536	3.9369	5.3748	6.2214	5.9274	4.9366	2.1786	3.4476	6.2169	7.6338	7.1508	4.1176	2.7394	1.0920	2.1519	4.6661	5.8873	7.6233	8.2197	8.5951	8.3927	7.3004	6.3568	4.8217	2.5077		2.4841	4.8217	6.8103	8.3515	9.3117	9.6435	9.3180	8.3515	6.8276
H28	5.3748	3.9369	3.4536	4.6631	5.9274	6.2214	6.2169	3.4476	2.1786	4.9366	7.1508	7.6338	5.8873	4.6661	2.1519	1.0920	2.7394	4.1176	6.3568	7.3004	8.3927	8.5951	8.2197	7.6233	6.8103	4.8217	2.4841		2.5077	4.8217	6.8276	8.3515	9.3180	9.6435	9.3117	8.3515
H29	5.9274	4.6631	3.4536	3.9369	5.3748	6.2214	7.1508	4.9366	2.1786	3.4476	6.2169	7.6338	7.3004	6.3568	4.1176	2.7394	1.0920	2.1519	4.6661	5.8873	7.6233	8.2197	8.5951	8.3927	8.3515	6.8276	4.8217	2.5077		2.4841	4.8217	6.8103	8.3515	9.3117	9.6435	9.3180
H30	6.2214	5.3748	3.9369	3.4536	4.6631	5.9274	7.6338	6.2169	3.4476	2.1786	4.9366	7.1508	8.2197	7.6233	5.8873	4.6661	2.1519	1.0920	2.7394	4.1176	6.3568	7.3004	8.3927	8.5951	9.3117	8.3515	6.8103	4.8217	2.4841		2.5077	4.8217	6.8276	8.3515	9.3180	9.6435
H31	6.2214	5.9274	4.6631	3.4536	3.9369	5.3748	7.6338	7.1508	4.9366	2.1786	3.4476	6.2169	8.5951	8.3927	7.3004	6.3568	4.1176	2.7394	1.0920	2.1519	4.6661	5.8873	7.6233	8.2197	9.6435	9.3180	8.3515	6.8276	4.8217	2.5077		2.4841	4.8217	6.8103	8.3515	9.3117
H32	5.9274	6.2214	5.3748	3.9369	3.4536	4.6631	7.1508	7.6338	6.2169	3.4476	2.1786	4.9366	8.3927	8.5951	8.2197	7.6233	5.8873	4.6661	2.1519	1.0920	2.7394	4.1176	6.3568	7.3004	9.3180	9.6435	9.3117	8.3515	6.8103	4.8217	2.4841		2.5077	4.8217	6.8276	8.3515
H33	5.3748	6.2214	5.9274	4.6631	3.4536	3.9369	6.2169	7.6338	7.1508	4.9366	2.1786	3.4476	7.6233	8.2197	8.5951	8.3927	7.3004	6.3568	4.1176	2.7394	1.0920	2.1519	4.6661	5.8873	8.3515	9.3117	9.6435	9.3180	8.3515	6.8276	4.8217	2.5077		2.4841	4.8217	6.8103
H34	4.6631	5.9274	6.2214	5.3748	3.9369	3.4536	4.9366	7.1508	7.6338	6.2169	3.4476	2.1786	6.3568	7.3004	8.3927	8.5951	8.2197	7.6233	5.8873	4.6661	2.1519	1.0920	2.7394	4.1176	6.8276	8.3515	9.3180	9.6435	9.3117	8.3515	6.8103	4.8217	2.4841		2.5077	4.8217
H35	3.9369	5.3748	6.2214	5.9274	4.6631	3.4536	3.4476	6.2169	7.6338	7.1508	4.9366	2.1786	4.6661	5.8873	7.6233	8.2197	8.5951	8.3927	7.3004	6.3568	4.1176	2.7394	1.0920	2.1519	4.8217	6.8103	8.3515	9.3117	9.6435	9.3180	8.3515	6.8276	4.8217	2.5077		2.4841
H36	3.4536	4.6631	5.9274	6.2214	5.3748	3.9369	2.1786	4.9366	7.1508	7.6338	6.2169	3.4476	2.7394	4.1176	6.3568	7.3004	8.3927	8.5951	8.2197	7.6233	5.8873	4.6661	2.1519	1.0920	2.5077	4.8217	6.8276	8.3515	9.3180	9.6435	9.3117	8.3515	6.8103	4.8217	2.4841

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	118.723		C1	C7	C24	118.723
C2	C1	C6	120.000		C2	C1	C7	120.000
C2	C3	C4	120.000		C2	C3	C9	120.000
C2	C8	C14	118.723		C2	C8	C15	118.723
C3	C2	C8	120.000		C3	C4	C5	120.000
C3	C4	C10	120.000		C3	C9	C16	118.723
C3	C9	C17	118.723		C4	C3	C9	120.000
C4	C5	C6	120.000		C4	C5	C11	120.000
C4	C10	C18	118.723		C4	C10	C19	118.723
C5	C4	C10	120.000		C5	C6	C12	120.000
C5	C11	C20	118.723		C5	C11	C21	118.723
C6	C1	C7	120.000		C6	C5	C11	120.000
C6	C12	C22	118.723		C6	C12	C23	118.723
C7	C13	C14	121.277		C7	C13	H25	118.479
C7	C24	C23	121.277		C7	C24	H36	118.479
C8	C14	C13	121.277		C8	C14	H26	118.479
C8	C15	C16	121.277		C8	C15	H27	118.479
C9	C16	C15	121.277		C9	C16	H28	118.479
C9	C17	C18	121.277		C9	C17	H29	118.479
C10	C18	C17	121.277		C10	C18	H30	118.479
C10	C19	C20	121.277		C10	C19	H31	118.479
C11	C20	C19	121.277		C11	C20	H32	118.479
C11	C21	C22	121.277		C11	C21	H33	118.479
C12	C22	C21	121.277		C12	C22	H34	118.479
C12	C23	C24	121.277		C12	C23	H35	118.479
C13	C7	C24	122.554		C13	C14	H26	120.244
C14	C8	C15	122.554		C14	C13	H25	120.244
C15	C16	H28	120.244		C16	C9	C17	122.554
C16	C15	H27	120.244		C17	C18	H30	120.244
C18	C10	C19	122.554		C18	C17	H29	120.244
C19	C20	H32	120.244		C20	C11	C21	122.554
C20	C19	H31	120.244		C21	C22	H34	120.244
C22	C12	C23	122.554		C22	C21	H33	120.244
C23	C24	H36	120.244		C24	C23	H35	120.244

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.001
2	C	0.001
3	C	0.001
4	C	0.001
5	C	0.001
6	C	0.001
7	C	0.017
8	C	0.017
9	C	0.017
10	C	0.017
11	C	0.017
12	C	0.017
13	C	-0.170
14	C	-0.170
15	C	-0.170
16	C	-0.170
17	C	-0.170
18	C	-0.170
19	C	-0.170
20	C	-0.170
21	C	-0.170
22	C	-0.170
23	C	-0.170
24	C	-0.170
25	H	0.162
26	H	0.162
27	H	0.162
28	H	0.162
29	H	0.162
30	H	0.162
31	H	0.162
32	H	0.162
33	H	0.162
34	H	0.162
35	H	0.162
36	H	0.162

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -115.090 0.000 0.000 y 0.000 -115.090 0.000 z 0.000 0.000 -147.113

Traceless   x y z x 16.011 0.000 0.000 y 0.000 16.011 0.000 z 0.000 0.000 -32.023

Polar 3z2-r2 -64.045 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	54.471	0.000	0.000
y	0.000	54.472	0.000
z	0.000	0.000	7.767

<r²> (average value of r²) Ų

<r2>	1757.909
(<r2>)1/2	41.927