All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-615.540728
Energy at 298.15K	-615.551070
HF Energy	-615.540728
Nuclear repulsion energy	967.109653

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 M06-2X/6-31+G**

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	Ag	3215	3061	0.00
2	Ag	3209	3056	0.00
3	Ag	3191	3038	0.00
4	Ag	1722	1640	0.00
5	Ag	1636	1558	0.00
6	Ag	1457	1387	0.00
7	Ag	1364	1299	0.00
8	Ag	1277	1216	0.00
9	Ag	1171	1115	0.00
10	Ag	1107	1054	0.00
11	Ag	810	771	0.00
12	Ag	604	575	0.00
13	Ag	411	391	0.00
14	Au	1007	959	0.00
15	Au	925	881	0.00
16	Au	689	656	0.00
17	Au	402	383	0.00
18	Au	154	147	0.00
19	B1g	938	893	0.00
20	B1g	825	786	0.00
21	B1g	534	508	0.00
22	B1g	251	239	0.00
23	B1u	3215	3061	38.88
24	B1u	3191	3039	0.27
25	B1u	3190	3038	0.53
26	B1u	1680	1600	11.48
27	B1u	1505	1433	4.89
28	B1u	1471	1401	7.28
29	B1u	1269	1209	2.36
30	B1u	1125	1071	8.87
31	B1u	1018	969	1.35
32	B1u	832	793	4.87
33	B1u	703	669	0.17
34	B1u	502	478	2.25
35	B2g	1014	965	0.00
36	B2g	996	948	0.00
37	B2g	816	777	0.00
38	B2g	769	732	0.00
39	B2g	586	558	0.00
40	B2g	514	489	0.00
41	B2g	263	251	0.00
42	B2u	3209	3055	40.93
43	B2u	3197	3045	19.66
44	B2u	1692	1611	1.59
45	B2u	1565	1491	2.51
46	B2u	1480	1409	4.36
47	B2u	1351	1286	6.02
48	B2u	1241	1182	0.23
49	B2u	1209	1151	15.02
50	B2u	1159	1104	0.36
51	B2u	988	941	0.03
52	B2u	548	522	2.84
53	B2u	357	340	1.67
54	B3g	3198	3045	0.00
55	B3g	3191	3038	0.00
56	B3g	1677	1596	0.00
57	B3g	1560	1486	0.00
58	B3g	1438	1369	0.00
59	B3g	1425	1357	0.00
60	B3g	1262	1202	0.00
61	B3g	1200	1143	0.00
62	B3g	1124	1070	0.00
63	B3g	746	710	0.00
64	B3g	505	481	0.00
65	B3g	459	437	0.00
66	B3u	1004	956	1.88
67	B3u	868	827	131.48
68	B3u	764	728	15.11
69	B3u	719	684	37.97
70	B3u	500	476	2.48
71	B3u	213	203	11.03
72	B3u	99	94	0.65

Unscaled Zero Point Vibrational Energy (zpe) 45750.7 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 43563.8 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 M06-2X/6-31+G**

A	B	C
0.03377	0.01859	0.01199

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.714
C2	0.000	0.000	-0.714
C3	0.000	1.231	1.426
C4	0.000	-1.231	1.426
C5	0.000	-1.231	-1.426
C6	0.000	1.231	-1.426
C7	0.000	1.209	2.826
C8	0.000	-1.209	2.826
C9	0.000	-1.209	-2.826
C10	0.000	1.209	-2.826
C11	0.000	2.463	0.678
C12	0.000	-2.463	0.678
C13	0.000	-2.463	-0.678
C14	0.000	2.463	-0.678
C15	0.000	0.000	3.517
C16	0.000	0.000	-3.517
H17	0.000	3.399	1.230
H18	0.000	-3.399	1.230
H19	0.000	-3.399	-1.230
H20	0.000	3.399	-1.230
H21	0.000	2.149	3.370
H22	0.000	-2.149	3.370
H23	0.000	-2.149	-3.370
H24	0.000	2.149	-3.370
H25	0.000	0.000	4.602
H26	0.000	0.000	-4.602

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	C15	C16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26
C1		1.4287	1.4214	1.4214	2.4687	2.4687	2.4329	2.4329	3.7408	3.7408	2.4632	2.4632	2.8292	2.8292	2.8025	4.2312	3.4378	3.4378	3.9158	3.9158	3.4166	3.4166	4.6156	4.6156	3.8880	5.3166
C2	1.4287		2.4687	2.4687	1.4214	1.4214	3.7408	3.7408	2.4329	2.4329	2.8292	2.8292	2.4632	2.4632	4.2312	2.8025	3.9158	3.9158	3.4378	3.4378	4.6156	4.6156	3.4166	3.4166	5.3166	3.8880
C3	1.4214	2.4687		2.4610	3.7668	2.8517	1.4002	2.8123	4.9017	4.2518	1.4416	3.7684	4.2506	2.4382	2.4262	5.0936	2.1772	4.6335	5.3372	3.4288	2.1506	3.8990	5.8673	4.8835	3.4065	6.1525
C4	1.4214	2.4687	2.4610		2.8517	3.7668	2.8123	1.4002	4.2518	4.9017	3.7684	1.4416	2.4382	4.2506	2.4262	5.0936	4.6335	2.1772	3.4288	5.3372	3.8990	2.1506	4.8835	5.8673	3.4065	6.1525
C5	2.4687	1.4214	3.7668	2.8517		2.4610	4.9017	4.2518	1.4002	2.8123	4.2506	2.4382	1.4416	3.7684	5.0936	2.4262	5.3372	3.4288	2.1772	4.6335	5.8673	4.8835	2.1506	3.8990	6.1525	3.4065
C6	2.4687	1.4214	2.8517	3.7668	2.4610		4.2518	4.9017	2.8123	1.4002	2.4382	4.2506	3.7684	1.4416	5.0936	2.4262	3.4288	5.3372	4.6335	2.1772	4.8835	5.8673	3.8990	2.1506	6.1525	3.4065
C7	2.4329	3.7408	1.4002	2.8123	4.9017	4.2518		2.4170	6.1469	5.6518	2.4874	4.2536	5.0751	3.7216	1.3921	6.4569	2.7099	4.8759	6.1384	4.6097	1.0867	3.4014	7.0475	6.2673	2.1485	7.5259
C8	2.4329	3.7408	2.8123	1.4002	4.2518	4.9017	2.4170		5.6518	6.1469	4.2536	2.4874	3.7216	5.0751	1.3921	6.4569	4.8759	2.7099	4.6097	6.1384	3.4014	1.0867	6.2673	7.0475	2.1485	7.5259
C9	3.7408	2.4329	4.9017	4.2518	1.4002	2.8123	6.1469	5.6518		2.4170	5.0751	3.7216	2.4874	4.2536	6.4569	1.3921	6.1384	4.6097	2.7099	4.8759	7.0475	6.2673	1.0867	3.4014	7.5259	2.1485
C10	3.7408	2.4329	4.2518	4.9017	2.8123	1.4002	5.6518	6.1469	2.4170		3.7216	5.0751	4.2536	2.4874	6.4569	1.3921	4.6097	6.1384	4.8759	2.7099	6.2673	7.0475	3.4014	1.0867	7.5259	2.1485
C11	2.4632	2.8292	1.4416	3.7684	4.2506	2.4382	2.4874	4.2536	5.0751	3.7216		4.9258	5.1090	1.3559	3.7584	4.8644	1.0867	5.8877	6.1645	2.1253	2.7108	5.3403	6.1367	4.0606	4.6332	5.8264
C12	2.4632	2.8292	3.7684	1.4416	2.4382	4.2506	4.2536	2.4874	3.7216	5.0751	4.9258		1.3559	5.1090	3.7584	4.8644	5.8877	1.0867	2.1253	6.1645	5.3403	2.7108	4.0606	6.1367	4.6332	5.8264
C13	2.8292	2.4632	4.2506	2.4382	1.4416	3.7684	5.0751	3.7216	2.4874	4.2536	5.1090	1.3559		4.9258	4.8644	3.7584	6.1645	2.1253	1.0867	5.8877	6.1367	4.0606	2.7108	5.3403	5.8264	4.6332
C14	2.8292	2.4632	2.4382	4.2506	3.7684	1.4416	3.7216	5.0751	4.2536	2.4874	1.3559	5.1090	4.9258		4.8644	3.7584	2.1253	6.1645	5.8877	1.0867	4.0606	6.1367	5.3403	2.7108	5.8264	4.6332
C15	2.8025	4.2312	2.4262	2.4262	5.0936	5.0936	1.3921	1.3921	6.4569	6.4569	3.7584	3.7584	4.8644	4.8644		7.0337	4.0964	4.0964	5.8384	5.8384	2.1539	2.1539	7.2148	7.2148	1.0855	8.1192
C16	4.2312	2.8025	5.0936	5.0936	2.4262	2.4262	6.4569	6.4569	1.3921	1.3921	4.8644	4.8644	3.7584	3.7584	7.0337		5.8384	5.8384	4.0964	4.0964	7.2148	7.2148	2.1539	2.1539	8.1192	1.0855
H17	3.4378	3.9158	2.1772	4.6335	5.3372	3.4288	2.7099	4.8759	6.1384	4.6097	1.0867	5.8877	6.1645	2.1253	4.0964	5.8384		6.7977	7.2293	2.4604	2.4785	5.9463	7.2073	4.7675	4.7878	6.7506
H18	3.4378	3.9158	4.6335	2.1772	3.4288	5.3372	4.8759	2.7099	4.6097	6.1384	5.8877	1.0867	2.1253	6.1645	4.0964	5.8384	6.7977		2.4604	7.2293	5.9463	2.4785	4.7675	7.2073	4.7878	6.7506
H19	3.9158	3.4378	5.3372	3.4288	2.1772	4.6335	6.1384	4.6097	2.7099	4.8759	6.1645	2.1253	1.0867	5.8877	5.8384	4.0964	7.2293	2.4604		6.7977	7.2073	4.7675	2.4785	5.9463	6.7506	4.7878
H20	3.9158	3.4378	3.4288	5.3372	4.6335	2.1772	4.6097	6.1384	4.8759	2.7099	2.1253	6.1645	5.8877	1.0867	5.8384	4.0964	2.4604	7.2293	6.7977		4.7675	7.2073	5.9463	2.4785	6.7506	4.7878
H21	3.4166	4.6156	2.1506	3.8990	5.8673	4.8835	1.0867	3.4014	7.0475	6.2673	2.7108	5.3403	6.1367	4.0606	2.1539	7.2148	2.4785	5.9463	7.2073	4.7675		4.2979	7.9945	6.7410	2.4770	8.2573
H22	3.4166	4.6156	3.8990	2.1506	4.8835	5.8673	3.4014	1.0867	6.2673	7.0475	5.3403	2.7108	4.0606	6.1367	2.1539	7.2148	5.9463	2.4785	4.7675	7.2073	4.2979		6.7410	7.9945	2.4770	8.2573
H23	4.6156	3.4166	5.8673	4.8835	2.1506	3.8990	7.0475	6.2673	1.0867	3.4014	6.1367	4.0606	2.7108	5.3403	7.2148	2.1539	7.2073	4.7675	2.4785	5.9463	7.9945	6.7410		4.2979	8.2573	2.4770
H24	4.6156	3.4166	4.8835	5.8673	3.8990	2.1506	6.2673	7.0475	3.4014	1.0867	4.0606	6.1367	5.3403	2.7108	7.2148	2.1539	4.7675	7.2073	5.9463	2.4785	6.7410	7.9945	4.2979		8.2573	2.4770
H25	3.8880	5.3166	3.4065	3.4065	6.1525	6.1525	2.1485	2.1485	7.5259	7.5259	4.6332	4.6332	5.8264	5.8264	1.0855	8.1192	4.7878	4.7878	6.7506	6.7506	2.4770	2.4770	8.2573	8.2573		9.2046
H26	5.3166	3.8880	6.1525	6.1525	3.4065	3.4065	7.5259	7.5259	2.1485	2.1485	5.8264	5.8264	4.6332	4.6332	8.1192	1.0855	6.7506	6.7506	4.7878	4.7878	8.2573	8.2573	2.4770	2.4770	9.2046

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.038		C1	C2	C6	120.038
C1	C3	C7	119.139		C1	C3	C11	118.709
C1	C4	C8	119.139		C1	C4	C12	118.709
C2	C1	C3	120.038		C2	C1	C4	120.038
C2	C5	C9	119.139		C2	C5	C13	118.709
C2	C6	C10	119.139		C2	C6	C14	118.709
C3	C1	C4	119.924		C3	C7	C15	120.657
C3	C7	H21	119.174		C3	C11	C14	121.253
C3	C11	H17	118.204		C4	C8	C15	120.657
C4	C8	H22	119.174		C4	C12	C13	121.253
C4	C12	H18	118.204		C5	C2	C6	119.924
C5	C9	C16	120.657		C5	C9	H23	119.174
C5	C13	C12	121.253		C5	C13	H19	118.204
C6	C10	C16	120.657		C6	C10	H24	119.174
C6	C14	C11	121.253		C6	C14	H20	118.204
C7	C3	C11	122.152		C7	C15	C8	120.485
C7	C15	H25	119.758		C8	C4	C12	122.152
C8	C15	H25	119.758		C9	C5	C13	122.152
C9	C16	C10	120.485		C9	C16	H26	119.758
C10	C6	C14	122.152		C10	C16	H26	119.758
C11	C14	H20	120.544		C12	C13	H19	120.544
C13	C12	H18	120.544		C14	C11	H17	120.544
C15	C7	H21	120.169		C15	C8	H22	120.169
C16	C9	H23	120.169		C16	C10	H24	120.169

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.189
2	C	-0.189
3	C	-0.059
4	C	-0.059
5	C	-0.059
6	C	-0.059
7	C	-0.043
8	C	-0.043
9	C	-0.043
10	C	-0.043
11	C	-0.028
12	C	-0.028
13	C	-0.028
14	C	-0.028
15	C	-0.324
16	C	-0.324
17	H	0.155
18	H	0.155
19	H	0.155
20	H	0.155
21	H	0.153
22	H	0.153
23	H	0.153
24	H	0.153
25	H	0.157
26	H	0.157

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -100.462 0.000 0.000 y 0.000 -80.226 0.000 z 0.000 0.000 -79.972

Traceless   x y z x -20.364 0.000 0.000 y 0.000 9.991 0.000 z 0.000 0.000 10.372

Polar 3z2-r2 20.745 x2-y2 -20.237 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	12.670	0.000	0.000
y	0.000	29.796	0.000
z	0.000	0.000	41.474

<r²> (average value of r²) Ų

<r2>	835.803
(<r2>)1/2	28.910