All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-615.095524
Energy at 298.15K	-615.106003
HF Energy	-615.095524
Nuclear repulsion energy	966.770853

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 PBE1PBE/cc-pVDZ

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	3226	3102	0.00
2	Ag	3216	3092	0.00
3	Ag	3199	3076	0.00
4	Ag	1714	1648	0.00
5	Ag	1625	1562	0.00
6	Ag	1471	1415	0.00
7	Ag	1363	1311	0.00
8	Ag	1284	1234	0.00
9	Ag	1158	1114	0.00
10	Ag	1100	1058	0.00
11	Ag	812	781	0.00
12	Ag	607	584	0.00
13	Ag	412	396	0.00
14	Au	995	957	0.00
15	Au	918	882	0.00
16	Au	704	677	0.00
17	Au	405	390	0.00
18	Au	153	147	0.00
19	B1g	930	894	0.00
20	B1g	827	796	0.00
21	B1g	546	525	0.00
22	B1g	252	242	0.00
23	B1u	3225	3101	42.57
24	B1u	3199	3076	0.03
25	B1u	3196	3073	1.84
26	B1u	1672	1608	12.31
27	B1u	1511	1453	4.08
28	B1u	1459	1403	8.47
29	B1u	1263	1215	3.71
30	B1u	1118	1075	9.68
31	B1u	1018	979	1.08
32	B1u	833	801	4.20
33	B1u	705	678	0.09
34	B1u	505	485	2.63
35	B2g	1003	964	0.00
36	B2g	988	950	0.00
37	B2g	897	862	0.00
38	B2g	795	764	0.00
39	B2g	594	571	0.00
40	B2g	520	500	0.00
41	B2g	265	255	0.00
42	B2u	3216	3092	45.92
43	B2u	3207	3084	16.43
44	B2u	1681	1617	3.49
45	B2u	1556	1496	2.10
46	B2u	1472	1415	4.03
47	B2u	1387	1334	5.89
48	B2u	1243	1195	0.41
49	B2u	1196	1150	17.29
50	B2u	1160	1115	0.62
51	B2u	993	955	0.00
52	B2u	549	528	2.57
53	B2u	358	345	1.61
54	B3g	3208	3084	0.00
55	B3g	3196	3073	0.00
56	B3g	1669	1605	0.00
57	B3g	1555	1495	0.00
58	B3g	1460	1403	0.00
59	B3g	1419	1365	0.00
60	B3g	1253	1205	0.00
61	B3g	1192	1146	0.00
62	B3g	1126	1082	0.00
63	B3g	747	718	0.00
64	B3g	506	487	0.00
65	B3g	461	444	0.00
66	B3u	995	957	1.03
67	B3u	876	842	74.66
68	B3u	765	735	11.41
69	B3u	743	714	40.60
70	B3u	505	486	1.29
71	B3u	217	209	8.97
72	B3u	99	96	0.54

Unscaled Zero Point Vibrational Energy (zpe) 45846.0 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 44080.9 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 PBE1PBE/cc-pVDZ

A	B	C
0.03380	0.01857	0.01199

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.712
C2	0.000	0.000	-0.712
C3	0.000	1.233	1.426
C4	0.000	-1.233	1.426
C5	0.000	-1.233	-1.426
C6	0.000	1.233	-1.426
C7	0.000	1.209	2.828
C8	0.000	-1.209	2.828
C9	0.000	-1.209	-2.828
C10	0.000	1.209	-2.828
C11	0.000	2.459	0.680
C12	0.000	-2.459	0.680
C13	0.000	-2.459	-0.680
C14	0.000	2.459	-0.680
C15	0.000	0.000	3.518
C16	0.000	0.000	-3.518
H17	0.000	3.402	1.233
H18	0.000	-3.402	1.233
H19	0.000	-3.402	-1.233
H20	0.000	3.402	-1.233
H21	0.000	2.154	3.376
H22	0.000	-2.154	3.376
H23	0.000	-2.154	-3.376
H24	0.000	2.154	-3.376
H25	0.000	0.000	4.610
H26	0.000	0.000	-4.610

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		1.4242	1.4246	1.4246	2.4679	2.4679	2.4365	2.4365	3.7404	3.7404	2.4594	2.4594	2.8259	2.8259	2.8059	4.2301	3.4414	3.4414	3.9184	3.9184	3.4254	3.4254	4.6204	4.6204	3.8978	5.3220
C2	1.4242		2.4679	2.4679	1.4246	1.4246	3.7404	3.7404	2.4365	2.4365	2.8259	2.8259	2.4594	2.4594	4.2301	2.8059	3.9184	3.9184	3.4414	3.4414	4.6204	4.6204	3.4254	3.4254	5.3220	3.8978
C3	1.4246	2.4679		2.4658	3.7699	2.8516	1.4021	2.8154	4.9044	4.2535	1.4352	3.7667	4.2504	2.4369	2.4285	5.0952	2.1774	4.6387	5.3430	3.4310	2.1563	3.9079	5.8756	4.8888	3.4145	6.1604
C4	1.4246	2.4679	2.4658		2.8516	3.7699	2.8154	1.4021	4.2535	4.9044	3.7667	1.4352	2.4369	4.2504	2.4285	5.0952	4.6387	2.1774	3.4310	5.3430	3.9079	2.1563	4.8888	5.8756	3.4145	6.1604
C5	2.4679	1.4246	3.7699	2.8516		2.4658	4.9044	4.2535	1.4021	2.8154	4.2504	2.4369	1.4352	3.7667	5.0952	2.4285	5.3430	3.4310	2.1774	4.6387	5.8756	4.8888	2.1563	3.9079	6.1604	3.4145
C6	2.4679	1.4246	2.8516	3.7699	2.4658		4.2535	4.9044	2.8154	1.4021	2.4369	4.2504	3.7667	1.4352	5.0952	2.4285	3.4310	5.3430	4.6387	2.1774	4.8888	5.8756	3.9079	2.1563	6.1604	3.4145
C7	2.4365	3.7404	1.4021	2.8154	4.9044	4.2535		2.4174	6.1503	5.6553	2.4851	4.2503	5.0752	3.7240	1.3920	6.4598	2.7117	4.8785	6.1435	4.6148	1.0925	3.4069	7.0559	6.2748	2.1535	7.5352
C8	2.4365	3.7404	2.8154	1.4021	4.2535	4.9044	2.4174		5.6553	6.1503	4.2503	2.4851	3.7240	5.0752	1.3920	6.4598	4.8785	2.7117	4.6148	6.1435	3.4069	1.0925	6.2748	7.0559	2.1535	7.5352
C9	3.7404	2.4365	4.9044	4.2535	1.4021	2.8154	6.1503	5.6553		2.4174	5.0752	3.7240	2.4851	4.2503	6.4598	1.3920	6.1435	4.6148	2.7117	4.8785	7.0559	6.2748	1.0925	3.4069	7.5352	2.1535
C10	3.7404	2.4365	4.2535	4.9044	2.8154	1.4021	5.6553	6.1503	2.4174		3.7240	5.0752	4.2503	2.4851	6.4598	1.3920	4.6148	6.1435	4.8785	2.7117	6.2748	7.0559	3.4069	1.0925	7.5352	2.1535
C11	2.4594	2.8259	1.4352	3.7667	4.2504	2.4369	2.4851	4.2503	5.0752	3.7240		4.9184	5.1030	1.3602	3.7552	4.8653	1.0926	5.8869	6.1652	2.1324	2.7127	5.3428	6.1423	4.0671	4.6359	5.8337
C12	2.4594	2.8259	3.7667	1.4352	2.4369	4.2504	4.2503	2.4851	3.7240	5.0752	4.9184		1.3602	5.1030	3.7552	4.8653	5.8869	1.0926	2.1324	6.1652	5.3428	2.7127	4.0671	6.1423	4.6359	5.8337
C13	2.8259	2.4594	4.2504	2.4369	1.4352	3.7667	5.0752	3.7240	2.4851	4.2503	5.1030	1.3602		4.9184	4.8653	3.7552	6.1652	2.1324	1.0926	5.8869	6.1423	4.0671	2.7127	5.3428	5.8337	4.6359
C14	2.8259	2.4594	2.4369	4.2504	3.7667	1.4352	3.7240	5.0752	4.2503	2.4851	1.3602	5.1030	4.9184		4.8653	3.7552	2.1324	6.1652	5.8869	1.0926	4.0671	6.1423	5.3428	2.7127	5.8337	4.6359
C15	2.8059	4.2301	2.4285	2.4285	5.0952	5.0952	1.3920	1.3920	6.4598	6.4598	3.7552	3.7552	4.8653	4.8653		7.0361	4.0981	4.0981	5.8431	5.8431	2.1586	2.1586	7.2222	7.2222	1.0919	8.1280
C16	4.2301	2.8059	5.0952	5.0952	2.4285	2.4285	6.4598	6.4598	1.3920	1.3920	4.8653	4.8653	3.7552	3.7552	7.0361		5.8431	5.8431	4.0981	4.0981	7.2222	7.2222	2.1586	2.1586	8.1280	1.0919
H17	3.4414	3.9184	2.1774	4.6387	5.3430	3.4310	2.7117	4.8785	6.1435	4.6148	1.0926	5.8869	6.1652	2.1324	4.0981	5.8431		6.8035	7.2364	2.4654	2.4797	5.9546	7.2181	4.7742	4.7935	6.7608
H18	3.4414	3.9184	4.6387	2.1774	3.4310	5.3430	4.8785	2.7117	4.6148	6.1435	5.8869	1.0926	2.1324	6.1652	4.0981	5.8431	6.8035		2.4654	7.2364	5.9546	2.4797	4.7742	7.2181	4.7935	6.7608
H19	3.9184	3.4414	5.3430	3.4310	2.1774	4.6387	6.1435	4.6148	2.7117	4.8785	6.1652	2.1324	1.0926	5.8869	5.8431	4.0981	7.2364	2.4654		6.8035	7.2181	4.7742	2.4797	5.9546	6.7608	4.7935
H20	3.9184	3.4414	3.4310	5.3430	4.6387	2.1774	4.6148	6.1435	4.8785	2.7117	2.1324	6.1652	5.8869	1.0926	5.8431	4.0981	2.4654	7.2364	6.8035		4.7742	7.2181	5.9546	2.4797	6.7608	4.7935
H21	3.4254	4.6204	2.1563	3.9079	5.8756	4.8888	1.0925	3.4069	7.0559	6.2748	2.7127	5.3428	6.1423	4.0671	2.1586	7.2222	2.4797	5.9546	7.2181	4.7742		4.3078	8.0083	6.7510	2.4826	8.2708
H22	3.4254	4.6204	3.9079	2.1563	4.8888	5.8756	3.4069	1.0925	6.2748	7.0559	5.3428	2.7127	4.0671	6.1423	2.1586	7.2222	5.9546	2.4797	4.7742	7.2181	4.3078		6.7510	8.0083	2.4826	8.2708
H23	4.6204	3.4254	5.8756	4.8888	2.1563	3.9079	7.0559	6.2748	1.0925	3.4069	6.1423	4.0671	2.7127	5.3428	7.2222	2.1586	7.2181	4.7742	2.4797	5.9546	8.0083	6.7510		4.3078	8.2708	2.4826
H24	4.6204	3.4254	4.8888	5.8756	3.9079	2.1563	6.2748	7.0559	3.4069	1.0925	4.0671	6.1423	5.3428	2.7127	7.2222	2.1586	4.7742	7.2181	5.9546	2.4797	6.7510	8.0083	4.3078		8.2708	2.4826
H25	3.8978	5.3220	3.4145	3.4145	6.1604	6.1604	2.1535	2.1535	7.5352	7.5352	4.6359	4.6359	5.8337	5.8337	1.0919	8.1280	4.7935	4.7935	6.7608	6.7608	2.4826	2.4826	8.2708	8.2708		9.2199
H26	5.3220	3.8978	6.1604	6.1604	3.4145	3.4145	7.5352	7.5352	2.1535	2.1535	5.8337	5.8337	4.6359	4.6359	8.1280	1.0919	6.7608	6.7608	4.7935	4.7935	8.2708	8.2708	2.4826	2.4826	9.2199

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.066		C1	C2	C6	120.066
C1	C3	C7	119.075		C1	C3	C11	118.629
C1	C4	C8	119.075		C1	C4	C12	118.629
C2	C1	C3	120.066		C2	C1	C4	120.066
C2	C5	C9	119.075		C2	C5	C13	118.629
C2	C6	C10	119.075		C2	C6	C14	118.629
C3	C1	C4	119.869		C3	C7	C15	120.725
C3	C7	H21	119.107		C3	C11	C14	121.305
C3	C11	H17	118.313		C4	C8	C15	120.725
C4	C8	H22	119.107		C4	C12	C13	121.305
C4	C12	H18	118.313		C5	C2	C6	119.869
C5	C9	C16	120.725		C5	C9	H23	119.107
C5	C13	C12	121.305		C5	C13	H19	118.313
C6	C10	C16	120.725		C6	C10	H24	119.107
C6	C14	C11	121.305		C6	C14	H20	118.313
C7	C3	C11	122.295		C7	C15	C8	120.531
C7	C15	H25	119.734		C8	C4	C12	122.295
C8	C15	H25	119.734		C9	C5	C13	122.295
C9	C16	C10	120.531		C9	C16	H26	119.734
C10	C6	C14	122.295		C10	C16	H26	119.734
C11	C14	H20	120.382		C12	C13	H19	120.382
C13	C12	H18	120.382		C14	C11	H17	120.382
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 PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.073
2	C	0.073
3	C	-0.037
4	C	-0.037
5	C	-0.037
6	C	-0.037
7	C	-0.004
8	C	-0.004
9	C	-0.004
10	C	-0.004
11	C	0.013
12	C	0.013
13	C	0.013
14	C	0.013
15	C	0.026
16	C	0.026
17	H	-0.011
18	H	-0.011
19	H	-0.011
20	H	-0.011
21	H	-0.012
22	H	-0.012
23	H	-0.012
24	H	-0.012
25	H	0.004
26	H	0.004

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -98.337 0.000 0.000 y 0.000 -79.138 0.000 z 0.000 0.000 -78.760

Traceless   x y z x -19.389 0.000 0.000 y 0.000 9.411 0.000 z 0.000 0.000 9.978

Polar 3z2-r2 19.955 x2-y2 -19.200 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	8.281	0.000	0.000
y	0.000	29.313	0.000
z	0.000	0.000	41.056

<r²> (average value of r²) Ų

<r2>	835.421
(<r2>)1/2	28.904