All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-611.886340
Energy at 298.15K	-611.897629
HF Energy	-611.886340
Nuclear repulsion energy	972.223179

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 HF/6-311G**

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	3347	3041	0.00
2	Ag	3341	3035	0.00
3	Ag	3318	3014	0.00
4	Ag	1838	1670	0.00
5	Ag	1736	1577	0.00
6	Ag	1538	1397	0.00
7	Ag	1441	1309	0.00
8	Ag	1334	1212	0.00
9	Ag	1257	1142	0.00
10	Ag	1163	1057	0.00
11	Ag	868	789	0.00
12	Ag	627	570	0.00
13	Ag	437	397	0.00
14	Au	1105	1003	0.00
15	Au	1016	923	0.00
16	Au	750	682	0.00
17	Au	437	397	0.00
18	Au	166	151	0.00
19	B1g	1027	933	0.00
20	B1g	897	815	0.00
21	B1g	586	532	0.00
22	B1g	273	248	0.00
23	B1u	3346	3040	81.91
24	B1u	3320	3017	0.01
25	B1u	3316	3013	3.28
26	B1u	1782	1619	23.56
27	B1u	1593	1447	3.80
28	B1u	1579	1435	9.89
29	B1u	1355	1231	2.37
30	B1u	1191	1082	4.47
31	B1u	1087	988	2.18
32	B1u	891	810	8.62
33	B1u	748	680	1.37
34	B1u	539	490	2.86
35	B2g	1110	1008	0.00
36	B2g	1093	993	0.00
37	B2g	919	835	0.00
38	B2g	865	785	0.00
39	B2g	635	577	0.00
40	B2g	564	512	0.00
41	B2g	285	259	0.00
42	B2u	3342	3036	84.18
43	B2u	3329	3024	21.29
44	B2u	1798	1634	2.65
45	B2u	1664	1512	2.66
46	B2u	1583	1438	8.83
47	B2u	1362	1237	2.97
48	B2u	1312	1192	6.91
49	B2u	1291	1173	5.55
50	B2u	1134	1030	0.63
51	B2u	1017	924	0.08
52	B2u	585	532	3.48
53	B2u	381	346	1.53
54	B3g	3330	3025	0.00
55	B3g	3318	3015	0.00
56	B3g	1785	1621	0.00
57	B3g	1656	1505	0.00
58	B3g	1545	1403	0.00
59	B3g	1421	1291	0.00
60	B3g	1351	1227	0.00
61	B3g	1276	1159	0.00
62	B3g	1191	1082	0.00
63	B3g	797	724	0.00
64	B3g	540	491	0.00
65	B3g	492	447	0.00
66	B3u	1099	998	1.81
67	B3u	946	859	125.28
68	B3u	839	762	17.78
69	B3u	789	717	44.72
70	B3u	543	493	2.40
71	B3u	233	212	12.77
72	B3u	106	96	0.62

Unscaled Zero Point Vibrational Energy (zpe) 48385.0 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 43957.8 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 HF/6-311G**

A	B	C
0.03408	0.01879	0.01211

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

Geometric Data calculated at HF/6-311G**

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.716
C2	0.000	0.000	-0.716
C3	0.000	1.221	1.421
C4	0.000	-1.221	1.421
C5	0.000	-1.221	-1.421
C6	0.000	1.221	-1.421
C7	0.000	1.201	2.812
C8	0.000	-1.201	2.812
C9	0.000	-1.201	-2.812
C10	0.000	1.201	-2.812
C11	0.000	2.455	0.669
C12	0.000	-2.455	0.669
C13	0.000	-2.455	-0.669
C14	0.000	2.455	-0.669
C15	0.000	0.000	3.498
C16	0.000	0.000	-3.498
H17	0.000	3.383	1.213
H18	0.000	-3.383	1.213
H19	0.000	-3.383	-1.213
H20	0.000	3.383	-1.213
H21	0.000	2.130	3.354
H22	0.000	-2.130	3.354
H23	0.000	-2.130	-3.354
H24	0.000	2.130	-3.354
H25	0.000	0.000	4.573
H26	0.000	0.000	-4.573

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		1.4316	1.4100	1.4100	2.4611	2.4611	2.4154	2.4154	3.7261	3.7261	2.4558	2.4558	2.8190	2.8190	2.7821	4.2136	3.4196	3.4196	3.8946	3.8946	3.3906	3.3906	4.5933	4.5933	3.8574	5.2890
C2	1.4316		2.4611	2.4611	1.4100	1.4100	3.7261	3.7261	2.4154	2.4154	2.8190	2.8190	2.4558	2.4558	4.2136	2.7821	3.8946	3.8946	3.4196	3.4196	4.5933	4.5933	3.3906	3.3906	5.2890	3.8574
C3	1.4100	2.4611		2.4417	3.7471	2.8424	1.3905	2.7925	4.8765	4.2327	1.4457	3.7524	4.2289	2.4275	2.4089	5.0683	2.1723	4.6087	5.3046	3.4084	2.1358	3.8683	5.8334	4.8607	3.3802	6.1175
C4	1.4100	2.4611	2.4417		2.8424	3.7471	2.7925	1.3905	4.2327	4.8765	3.7524	1.4457	2.4275	4.2289	2.4089	5.0683	4.6087	2.1723	3.4084	5.3046	3.8683	2.1358	4.8607	5.8334	3.3802	6.1175
C5	2.4611	1.4100	3.7471	2.8424		2.4417	4.8765	4.2327	1.3905	2.7925	4.2289	2.4275	1.4457	3.7524	5.0683	2.4089	5.3046	3.4084	2.1723	4.6087	5.8334	4.8607	2.1358	3.8683	6.1175	3.3802
C6	2.4611	1.4100	2.8424	3.7471	2.4417		4.2327	4.8765	2.7925	1.3905	2.4275	4.2289	3.7524	1.4457	5.0683	2.4089	3.4084	5.3046	4.6087	2.1723	4.8607	5.8334	3.8683	2.1358	6.1175	3.3802
C7	2.4154	3.7261	1.3905	2.7925	4.8765	4.2327		2.4018	6.1145	5.6230	2.4828	4.2378	5.0480	3.6997	1.3832	6.4226	2.7048	4.8546	6.1004	4.5785	1.0758	3.3748	7.0076	6.2349	2.1321	7.4817
C8	2.4154	3.7261	2.7925	1.3905	4.2327	4.8765	2.4018		5.6230	6.1145	4.2378	2.4828	3.6997	5.0480	1.3832	6.4226	4.8546	2.7048	4.5785	6.1004	3.3748	1.0758	6.2349	7.0076	2.1321	7.4817
C9	3.7261	2.4154	4.8765	4.2327	1.3905	2.7925	6.1145	5.6230		2.4018	5.0480	3.6997	2.4828	4.2378	6.4226	1.3832	6.1004	4.5785	2.7048	4.8546	7.0076	6.2349	1.0758	3.3748	7.4817	2.1321
C10	3.7261	2.4154	4.2327	4.8765	2.7925	1.3905	5.6230	6.1145	2.4018		3.6997	5.0480	4.2378	2.4828	6.4226	1.3832	4.5785	6.1004	4.8546	2.7048	6.2349	7.0076	3.3748	1.0758	7.4817	2.1321
C11	2.4558	2.8190	1.4457	3.7524	4.2289	2.4275	2.4828	4.2378	5.0480	3.6997		4.9108	5.0898	1.3379	3.7459	4.8365	1.0758	5.8639	6.1345	2.0987	2.7044	5.3136	6.0999	4.0359	4.6122	5.7887
C12	2.4558	2.8190	3.7524	1.4457	2.4275	4.2289	4.2378	2.4828	3.6997	5.0480	4.9108		1.3379	5.0898	3.7459	4.8365	5.8639	1.0758	2.0987	6.1345	5.3136	2.7044	4.0359	6.0999	4.6122	5.7887
C13	2.8190	2.4558	4.2289	2.4275	1.4457	3.7524	5.0480	3.6997	2.4828	4.2378	5.0898	1.3379		4.9108	4.8365	3.7459	6.1345	2.0987	1.0758	5.8639	6.0999	4.0359	2.7044	5.3136	5.7887	4.6122
C14	2.8190	2.4558	2.4275	4.2289	3.7524	1.4457	3.6997	5.0480	4.2378	2.4828	1.3379	5.0898	4.9108		4.8365	3.7459	2.0987	6.1345	5.8639	1.0758	4.0359	6.0999	5.3136	2.7044	5.7887	4.6122
C15	2.7821	4.2136	2.4089	2.4089	5.0683	5.0683	1.3832	1.3832	6.4226	6.4226	3.7459	3.7459	4.8365	4.8365		6.9957	4.0822	4.0822	5.8002	5.8002	2.1349	2.1349	7.1751	7.1751	1.0754	8.0711
C16	4.2136	2.7821	5.0683	5.0683	2.4089	2.4089	6.4226	6.4226	1.3832	1.3832	4.8365	4.8365	3.7459	3.7459	6.9957		5.8002	5.8002	4.0822	4.0822	7.1751	7.1751	2.1349	2.1349	8.0711	1.0754
H17	3.4196	3.8946	2.1723	4.6087	5.3046	3.4084	2.7048	4.8546	6.1004	4.5785	1.0758	5.8639	6.1345	2.0987	4.0822	5.8002		6.7664	7.1885	2.4270	2.4801	5.9141	7.1593	4.7361	4.7680	6.7031
H18	3.4196	3.8946	4.6087	2.1723	3.4084	5.3046	4.8546	2.7048	4.5785	6.1004	5.8639	1.0758	2.0987	6.1345	4.0822	5.8002	6.7664		2.4270	7.1885	5.9141	2.4801	4.7361	7.1593	4.7680	6.7031
H19	3.8946	3.4196	5.3046	3.4084	2.1723	4.6087	6.1004	4.5785	2.7048	4.8546	6.1345	2.0987	1.0758	5.8639	5.8002	4.0822	7.1885	2.4270		6.7664	7.1593	4.7361	2.4801	5.9141	6.7031	4.7680
H20	3.8946	3.4196	3.4084	5.3046	4.6087	2.1723	4.5785	6.1004	4.8546	2.7048	2.0987	6.1345	5.8639	1.0758	5.8002	4.0822	2.4270	7.1885	6.7664		4.7361	7.1593	5.9141	2.4801	6.7031	4.7680
H21	3.3906	4.5933	2.1358	3.8683	5.8334	4.8607	1.0758	3.3748	7.0076	6.2349	2.7044	5.3136	6.0999	4.0359	2.1349	7.1751	2.4801	5.9141	7.1593	4.7361		4.2601	7.9460	6.7075	2.4544	8.2082
H22	3.3906	4.5933	3.8683	2.1358	4.8607	5.8334	3.3748	1.0758	6.2349	7.0076	5.3136	2.7044	4.0359	6.0999	2.1349	7.1751	5.9141	2.4801	4.7361	7.1593	4.2601		6.7075	7.9460	2.4544	8.2082
H23	4.5933	3.3906	5.8334	4.8607	2.1358	3.8683	7.0076	6.2349	1.0758	3.3748	6.0999	4.0359	2.7044	5.3136	7.1751	2.1349	7.1593	4.7361	2.4801	5.9141	7.9460	6.7075		4.2601	8.2082	2.4544
H24	4.5933	3.3906	4.8607	5.8334	3.8683	2.1358	6.2349	7.0076	3.3748	1.0758	4.0359	6.0999	5.3136	2.7044	7.1751	2.1349	4.7361	7.1593	5.9141	2.4801	6.7075	7.9460	4.2601		8.2082	2.4544
H25	3.8574	5.2890	3.3802	3.3802	6.1175	6.1175	2.1321	2.1321	7.4817	7.4817	4.6122	4.6122	5.7887	5.7887	1.0754	8.0711	4.7680	4.7680	6.7031	6.7031	2.4544	2.4544	8.2082	8.2082		9.1464
H26	5.2890	3.8574	6.1175	6.1175	3.3802	3.3802	7.4817	7.4817	2.1321	2.1321	5.7887	5.7887	4.6122	4.6122	8.0711	1.0754	6.7031	6.7031	4.7680	4.7680	8.2082	8.2082	2.4544	2.4544	9.1464

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.019		C1	C2	C6	120.019
C1	C3	C7	119.197		C1	C3	C11	118.627
C1	C4	C8	119.197		C1	C4	C12	118.627
C2	C1	C3	120.019		C2	C1	C4	120.019
C2	C5	C9	119.197		C2	C5	C13	118.627
C2	C6	C10	119.197		C2	C6	C14	118.627
C3	C1	C4	119.962		C3	C7	C15	120.570
C3	C7	H21	119.447		C3	C11	C14	121.354
C3	C11	H17	118.237		C4	C8	C15	120.570
C4	C8	H22	119.447		C4	C12	C13	121.354
C4	C12	H18	118.237		C5	C2	C6	119.962
C5	C9	C16	120.570		C5	C9	H23	119.447
C5	C13	C12	121.354		C5	C13	H19	118.237
C6	C10	C16	120.570		C6	C10	H24	119.447
C6	C14	C11	121.354		C6	C14	H20	118.237
C7	C3	C11	122.176		C7	C15	C8	120.503
C7	C15	H25	119.749		C8	C4	C12	122.176
C8	C15	H25	119.749		C9	C5	C13	122.176
C9	C16	C10	120.503		C9	C16	H26	119.749
C10	C6	C14	122.176		C10	C16	H26	119.749
C11	C14	H20	120.408		C12	C13	H19	120.408
C13	C12	H18	120.408		C14	C11	H17	120.408
C15	C7	H21	119.983		C15	C8	H22	119.983
C16	C9	H23	119.983		C16	C10	H24	119.983

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.079
2	C	-0.079
3	C	-0.017
4	C	-0.017
5	C	-0.017
6	C	-0.017
7	C	-0.080
8	C	-0.080
9	C	-0.080
10	C	-0.080
11	C	-0.048
12	C	-0.048
13	C	-0.048
14	C	-0.048
15	C	-0.064
16	C	-0.064
17	H	0.084
18	H	0.084
19	H	0.084
20	H	0.084
21	H	0.084
22	H	0.084
23	H	0.084
24	H	0.084
25	H	0.095
26	H	0.095

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -101.167 0.000 0.000 y 0.000 -79.686 0.000 z 0.000 0.000 -79.552

Traceless   x y z x -21.548 0.000 0.000 y 0.000 10.674 0.000 z 0.000 0.000 10.874

Polar 3z2-r2 21.748 x2-y2 -21.481 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	9.337	0.000	0.000
y	0.000	26.823	0.000
z	0.000	0.000	38.179

<r²> (average value of r²) Ų

<r2>	827.828
(<r2>)1/2	28.772