All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-93.639734
Energy at 298.15K	-93.650859
HF Energy	-93.639734
Nuclear repulsion energy	462.421689

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/CEP-31G*

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	3396	3049	0.00
2	Ag	3389	3043	0.00
3	Ag	3363	3020	0.00
4	Ag	1848	1659	0.00
5	Ag	1740	1562	0.00
6	Ag	1553	1394	0.00
7	Ag	1435	1288	0.00
8	Ag	1340	1204	0.00
9	Ag	1247	1120	0.00
10	Ag	1160	1042	0.00
11	Ag	851	764	0.00
12	Ag	627	563	0.00
13	Ag	427	384	0.00
14	Au	1122	1008	0.00
15	Au	1041	935	0.00
16	Au	733	658	0.00
17	Au	436	392	0.00
18	Au	168	150	0.00
19	B1g	1058	950	0.00
20	B1g	937	842	0.00
21	B1g	577	518	0.00
22	B1g	275	247	0.00
23	B1u	3395	3049	110.65
24	B1u	3365	3022	0.02
25	B1u	3361	3018	5.26
26	B1u	1789	1607	18.86
27	B1u	1596	1433	1.55
28	B1u	1571	1411	8.86
29	B1u	1346	1208	1.17
30	B1u	1185	1064	6.84
31	B1u	1060	952	3.14
32	B1u	876	787	8.52
33	B1u	734	659	1.22
34	B1u	518	465	2.92
35	B2g	1126	1012	0.00
36	B2g	1110	996	0.00
37	B2g	950	853	0.00
38	B2g	904	812	0.00
39	B2g	634	569	0.00
40	B2g	566	508	0.00
41	B2g	288	259	0.00
42	B2u	3389	3044	100.96
43	B2u	3376	3032	29.52
44	B2u	1803	1619	0.22
45	B2u	1677	1506	1.83
46	B2u	1580	1419	8.03
47	B2u	1372	1232	3.06
48	B2u	1306	1173	4.73
49	B2u	1284	1153	8.20
50	B2u	1161	1042	0.20
51	B2u	1020	916	0.00
52	B2u	568	510	3.58
53	B2u	371	333	1.66
54	B3g	3377	3033	0.00
55	B3g	3363	3020	0.00
56	B3g	1794	1611	0.00
57	B3g	1655	1486	0.00
58	B3g	1534	1378	0.00
59	B3g	1454	1306	0.00
60	B3g	1340	1203	0.00
61	B3g	1268	1138	0.00
62	B3g	1181	1060	0.00
63	B3g	780	701	0.00
64	B3g	524	471	0.00
65	B3g	477	429	0.00
66	B3u	1115	1001	4.80
67	B3u	985	884	182.39
68	B3u	872	783	21.99
69	B3u	779	700	42.70
70	B3u	542	486	2.26
71	B3u	236	212	13.81
72	B3u	108	97	0.59

Unscaled Zero Point Vibrational Energy (zpe) 48692.4 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 43725.8 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/CEP-31G*

A	B	C
0.03323	0.01832	0.01181

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

Geometric Data calculated at HF/CEP-31G*

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.724
C2	0.000	0.000	-0.724
C3	0.000	1.237	1.438
C4	0.000	-1.237	1.438
C5	0.000	-1.237	-1.438
C6	0.000	1.237	-1.438
C7	0.000	1.218	2.848
C8	0.000	-1.218	2.848
C9	0.000	-1.218	-2.848
C10	0.000	1.218	-2.848
C11	0.000	2.486	0.680
C12	0.000	-2.486	0.680
C13	0.000	-2.486	-0.680
C14	0.000	2.486	-0.680
C15	0.000	0.000	3.544
C16	0.000	0.000	-3.544
H17	0.000	3.418	1.226
H18	0.000	-3.418	1.226
H19	0.000	-3.418	-1.226
H20	0.000	3.418	-1.226
H21	0.000	2.151	3.392
H22	0.000	-2.151	3.392
H23	0.000	-2.151	-3.392
H24	0.000	2.151	-3.392
H25	0.000	0.000	4.624
H26	0.000	0.000	-4.624

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		1.4477	1.4287	1.4287	2.4911	2.4911	2.4487	2.4487	3.7739	3.7739	2.4868	2.4868	2.8555	2.8555	2.8201	4.2678	3.4549	3.4549	3.9353	3.9353	3.4275	3.4275	4.6444	4.6444	3.8999	5.3476
C2	1.4477		2.4911	2.4911	1.4287	1.4287	3.7739	3.7739	2.4487	2.4487	2.8555	2.8555	2.4868	2.4868	4.2678	2.8201	3.9353	3.9353	3.4549	3.4549	4.6444	4.6444	3.4275	3.4275	5.3476	3.8999
C3	1.4287	2.4911		2.4745	3.7945	2.8767	1.4097	2.8315	4.9399	4.2863	1.4613	3.8001	4.2841	2.4594	2.4422	5.1336	2.1912	4.6602	5.3640	3.4432	2.1572	3.9113	5.9005	4.9164	3.4172	6.1870
C4	1.4287	2.4911	2.4745		2.8767	3.7945	2.8315	1.4097	4.2863	4.9399	3.8001	1.4613	2.4594	4.2841	2.4422	5.1336	4.6602	2.1912	3.4432	5.3640	3.9113	2.1572	4.9164	5.9005	3.4172	6.1870
C5	2.4911	1.4287	3.7945	2.8767		2.4745	4.9399	4.2863	1.4097	2.8315	4.2841	2.4594	1.4613	3.8001	5.1336	2.4422	5.3640	3.4432	2.1912	4.6602	5.9005	4.9164	2.1572	3.9113	6.1870	3.4172
C6	2.4911	1.4287	2.8767	3.7945	2.4745		4.2863	4.9399	2.8315	1.4097	2.4594	4.2841	3.8001	1.4613	5.1336	2.4422	3.4432	5.3640	4.6602	2.1912	4.9164	5.9005	3.9113	2.1572	6.1870	3.4172
C7	2.4487	3.7739	1.4097	2.8315	4.9399	4.2863		2.4368	6.1953	5.6959	2.5114	4.2925	5.1160	3.7490	1.4032	6.5070	2.7330	4.9121	6.1722	4.6300	1.0799	3.4131	7.0919	6.3096	2.1536	7.5703
C8	2.4487	3.7739	2.8315	1.4097	4.2863	4.9399	2.4368		5.6959	6.1953	4.2925	2.5114	3.7490	5.1160	1.4032	6.5070	4.9121	2.7330	4.6300	6.1722	3.4131	1.0799	6.3096	7.0919	2.1536	7.5703
C9	3.7739	2.4487	4.9399	4.2863	1.4097	2.8315	6.1953	5.6959		2.4368	5.1160	3.7490	2.5114	4.2925	6.5070	1.4032	6.1722	4.6300	2.7330	4.9121	7.0919	6.3096	1.0799	3.4131	7.5703	2.1536
C10	3.7739	2.4487	4.2863	4.9399	2.8315	1.4097	5.6959	6.1953	2.4368		3.7490	5.1160	4.2925	2.5114	6.5070	1.4032	4.6300	6.1722	4.9121	2.7330	6.3096	7.0919	3.4131	1.0799	7.5703	2.1536
C11	2.4868	2.8555	1.4613	3.8001	4.2841	2.4594	2.5114	4.2925	5.1160	3.7490		4.9729	5.1556	1.3603	3.7926	4.9016	1.0799	5.9298	6.2047	2.1218	2.7329	5.3724	6.1718	4.0863	4.6620	5.8578
C12	2.4868	2.8555	3.8001	1.4613	2.4594	4.2841	4.2925	2.5114	3.7490	5.1160	4.9729		1.3603	5.1556	3.7926	4.9016	5.9298	1.0799	2.1218	6.2047	5.3724	2.7329	4.0863	6.1718	4.6620	5.8578
C13	2.8555	2.4868	4.2841	2.4594	1.4613	3.8001	5.1160	3.7490	2.5114	4.2925	5.1556	1.3603		4.9729	4.9016	3.7926	6.2047	2.1218	1.0799	5.9298	6.1718	4.0863	2.7329	5.3724	5.8578	4.6620
C14	2.8555	2.4868	2.4594	4.2841	3.8001	1.4613	3.7490	5.1160	4.2925	2.5114	1.3603	5.1556	4.9729		4.9016	3.7926	2.1218	6.2047	5.9298	1.0799	4.0863	6.1718	5.3724	2.7329	5.8578	4.6620
C15	2.8201	4.2678	2.4422	2.4422	5.1336	5.1336	1.4032	1.4032	6.5070	6.5070	3.7926	3.7926	4.9016	4.9016		7.0879	4.1299	4.1299	5.8683	5.8683	2.1563	2.1563	7.2622	7.2622	1.0798	8.1676
C16	4.2678	2.8201	5.1336	5.1336	2.4422	2.4422	6.5070	6.5070	1.4032	1.4032	4.9016	4.9016	3.7926	3.7926	7.0879		5.8683	5.8683	4.1299	4.1299	7.2622	7.2622	2.1563	2.1563	8.1676	1.0798
H17	3.4549	3.9353	2.1912	4.6602	5.3640	3.4432	2.7330	4.9121	6.1722	4.6300	1.0799	5.9298	6.2047	2.1218	4.1299	5.8683		6.8364	7.2629	2.4522	2.5097	5.9756	7.2351	4.7892	4.8195	6.7753
H18	3.4549	3.9353	4.6602	2.1912	3.4432	5.3640	4.9121	2.7330	4.6300	6.1722	5.9298	1.0799	2.1218	6.2047	4.1299	5.8683	6.8364		2.4522	7.2629	5.9756	2.5097	4.7892	7.2351	4.8195	6.7753
H19	3.9353	3.4549	5.3640	3.4432	2.1912	4.6602	6.1722	4.6300	2.7330	4.9121	6.2047	2.1218	1.0799	5.9298	5.8683	4.1299	7.2629	2.4522		6.8364	7.2351	4.7892	2.5097	5.9756	6.7753	4.8195
H20	3.9353	3.4549	3.4432	5.3640	4.6602	2.1912	4.6300	6.1722	4.9121	2.7330	2.1218	6.2047	5.9298	1.0799	5.8683	4.1299	2.4522	7.2629	6.8364		4.7892	7.2351	5.9756	2.5097	6.7753	4.8195
H21	3.4275	4.6444	2.1572	3.9113	5.9005	4.9164	1.0799	3.4131	7.0919	6.3096	2.7329	5.3724	6.1718	4.0863	2.1563	7.2622	2.5097	5.9756	7.2351	4.7892		4.3020	8.0337	6.7848	2.4785	8.2997
H22	3.4275	4.6444	3.9113	2.1572	4.9164	5.9005	3.4131	1.0799	6.3096	7.0919	5.3724	2.7329	4.0863	6.1718	2.1563	7.2622	5.9756	2.5097	4.7892	7.2351	4.3020		6.7848	8.0337	2.4785	8.2997
H23	4.6444	3.4275	5.9005	4.9164	2.1572	3.9113	7.0919	6.3096	1.0799	3.4131	6.1718	4.0863	2.7329	5.3724	7.2622	2.1563	7.2351	4.7892	2.5097	5.9756	8.0337	6.7848		4.3020	8.2997	2.4785
H24	4.6444	3.4275	4.9164	5.9005	3.9113	2.1572	6.3096	7.0919	3.4131	1.0799	4.0863	6.1718	5.3724	2.7329	7.2622	2.1563	4.7892	7.2351	5.9756	2.5097	6.7848	8.0337	4.3020		8.2997	2.4785
H25	3.8999	5.3476	3.4172	3.4172	6.1870	6.1870	2.1536	2.1536	7.5703	7.5703	4.6620	4.6620	5.8578	5.8578	1.0798	8.1676	4.8195	4.8195	6.7753	6.7753	2.4785	2.4785	8.2997	8.2997		9.2474
H26	5.3476	3.8999	6.1870	6.1870	3.4172	3.4172	7.5703	7.5703	2.1536	2.1536	5.8578	5.8578	4.6620	4.6620	8.1676	1.0798	6.7753	6.7753	4.8195	4.8195	8.2997	8.2997	2.4785	2.4785	9.2474

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.006		C1	C2	C6	120.006
C1	C3	C7	119.241		C1	C3	C11	118.739
C1	C4	C8	119.241		C1	C4	C12	118.739
C2	C1	C3	120.006		C2	C1	C4	120.006
C2	C5	C9	119.241		C2	C5	C13	118.739
C2	C6	C10	119.241		C2	C6	C14	118.739
C3	C1	C4	119.989		C3	C7	C15	120.501
C3	C7	H21	119.513		C3	C11	C14	121.255
C3	C11	H17	118.375		C4	C8	C15	120.501
C4	C8	H22	119.513		C4	C12	C13	121.255
C4	C12	H18	118.375		C5	C2	C6	119.989
C5	C9	C16	120.501		C5	C9	H23	119.513
C5	C13	C12	121.255		C5	C13	H19	118.375
C6	C10	C16	120.501		C6	C10	H24	119.513
C6	C14	C11	121.255		C6	C14	H20	118.375
C7	C3	C11	122.020		C7	C15	C8	120.527
C7	C15	H25	119.736		C8	C4	C12	122.020
C8	C15	H25	119.736		C9	C5	C13	122.020
C9	C16	C10	120.527		C9	C16	H26	119.736
C10	C6	C14	122.020		C10	C16	H26	119.736
C11	C14	H20	120.370		C12	C13	H19	120.370
C13	C12	H18	120.370		C14	C11	H17	120.370
C15	C7	H21	119.986		C15	C8	H22	119.986
C16	C9	H23	119.986		C16	C10	H24	119.986

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.516
2	C	-0.516
3	C	0.293
4	C	0.293
5	C	0.293
6	C	0.293
7	C	-0.364
8	C	-0.364
9	C	-0.364
10	C	-0.364
11	C	-0.233
12	C	-0.233
13	C	-0.233
14	C	-0.233
15	C	-0.389
16	C	-0.389
17	H	0.308
18	H	0.308
19	H	0.308
20	H	0.308
21	H	0.302
22	H	0.302
23	H	0.302
24	H	0.302
25	H	0.293
26	H	0.293

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -101.142 0.000 0.000 y 0.000 -79.719 0.000 z 0.000 0.000 -79.561

Traceless   x y z x -21.502 0.000 0.000 y 0.000 10.632 0.000 z 0.000 0.000 10.870

Polar 3z2-r2 21.740 x2-y2 -21.423 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	9.235	0.000	0.000
y	0.000	27.461	0.000
z	0.000	0.000	39.451

<r²> (average value of r²) Ų

<r2>	636.371
(<r2>)1/2	25.226