All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-615.025024
Energy at 298.15K	-615.034929
HF Energy	-615.025024
Nuclear repulsion energy	963.022495

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 PBEPBE/6-31G(2df,p)

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	3127	3095	0.00
2	Ag	3115	3083	0.00
3	Ag	3101	3069	0.00
4	Ag	1621	1604	0.00
5	Ag	1552	1536	0.00
6	Ag	1407	1393	0.00
7	Ag	1318	1304	0.00
8	Ag	1244	1232	0.00
9	Ag	1127	1116	0.00
10	Ag	1064	1053	0.00
11	Ag	785	777	0.00
12	Ag	585	579	0.00
13	Ag	399	394	0.00
14	Au	912	902	0.00
15	Au	855	846	0.00
16	Au	671	664	0.00
17	Au	386	382	0.00
18	Au	147	145	0.00
19	B1g	871	862	0.00
20	B1g	791	783	0.00
21	B1g	525	519	0.00
22	B1g	242	239	0.00
23	B1u	3127	3095	53.42
24	B1u	3101	3069	0.05
25	B1u	3096	3065	2.88
26	B1u	1590	1574	10.44
27	B1u	1447	1432	2.27
28	B1u	1412	1397	9.91
29	B1u	1229	1217	3.27
30	B1u	1084	1073	6.38
31	B1u	982	971	0.66
32	B1u	804	796	2.59
33	B1u	683	676	0.03
34	B1u	487	482	2.34
35	B2g	924	914	0.00
36	B2g	909	899	0.00
37	B2g	845	837	0.00
38	B2g	762	755	0.00
39	B2g	567	561	0.00
40	B2g	493	488	0.00
41	B2g	255	252	0.00
42	B2u	3115	3083	60.10
43	B2u	3108	3076	17.66
44	B2u	1600	1584	4.44
45	B2u	1477	1461	2.51
46	B2u	1416	1402	2.20
47	B2u	1353	1339	5.23
48	B2u	1206	1194	0.61
49	B2u	1164	1152	14.98
50	B2u	1140	1128	0.68
51	B2u	958	948	0.02
52	B2u	531	526	2.17
53	B2u	347	343	1.22
54	B3g	3108	3076	0.00
55	B3g	3096	3064	0.00
56	B3g	1579	1563	0.00
57	B3g	1492	1477	0.00
58	B3g	1403	1388	0.00
59	B3g	1380	1366	0.00
60	B3g	1218	1205	0.00
61	B3g	1162	1150	0.00
62	B3g	1093	1082	0.00
63	B3g	722	715	0.00
64	B3g	489	484	0.00
65	B3g	446	442	0.00
66	B3u	917	908	0.59
67	B3u	836	827	75.65
68	B3u	734	727	8.19
69	B3u	712	704	28.28
70	B3u	481	476	1.10
71	B3u	209	207	6.05
72	B3u	97	96	0.39

Unscaled Zero Point Vibrational Energy (zpe) 44115.0 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 43660.6 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 PBEPBE/6-31G(2df,p)

A	B	C
0.03356	0.01842	0.01189

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.713
C2	0.000	0.000	-0.713
C3	0.000	1.240	1.432
C4	0.000	-1.240	1.432
C5	0.000	-1.240	-1.432
C6	0.000	1.240	-1.432
C7	0.000	1.214	2.840
C8	0.000	-1.214	2.840
C9	0.000	-1.214	-2.840
C10	0.000	1.214	-2.840
C11	0.000	2.467	0.684
C12	0.000	-2.467	0.684
C13	0.000	-2.467	-0.684
C14	0.000	2.467	-0.684
C15	0.000	0.000	3.533
C16	0.000	0.000	-3.533
H17	0.000	3.410	1.239
H18	0.000	-3.410	1.239
H19	0.000	-3.410	-1.239
H20	0.000	3.410	-1.239
H21	0.000	2.161	3.388
H22	0.000	-2.161	3.388
H23	0.000	-2.161	-3.388
H24	0.000	2.161	-3.388
H25	0.000	0.000	4.626
H26	0.000	0.000	-4.626

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		1.4265	1.4332	1.4332	2.4776	2.4776	2.4487	2.4487	3.7548	3.7548	2.4670	2.4670	2.8352	2.8352	2.8196	4.2460	3.4507	3.4507	3.9296	3.9296	3.4385	3.4385	4.6356	4.6356	3.9130	5.3394
C2	1.4265		2.4776	2.4776	1.4332	1.4332	3.7548	3.7548	2.4487	2.4487	2.8352	2.8352	2.4670	2.4670	4.2460	2.8196	3.9296	3.9296	3.4507	3.4507	4.6356	4.6356	3.4385	3.4385	5.3394	3.9130
C3	1.4332	2.4776		2.4805	3.7882	2.8632	1.4087	2.8293	4.9262	4.2717	1.4363	3.7816	4.2684	2.4458	2.4399	5.1170	2.1788	4.6547	5.3629	3.4411	2.1622	3.9235	5.8988	4.9068	3.4269	6.1834
C4	1.4332	2.4776	2.4805		2.8632	3.7882	2.8293	1.4087	4.2717	4.9262	3.7816	1.4363	2.4458	4.2684	2.4399	5.1170	4.6547	2.1788	3.4411	5.3629	3.9235	2.1622	4.9068	5.8988	3.4269	6.1834
C5	2.4776	1.4332	3.7882	2.8632		2.4805	4.9262	4.2717	1.4087	2.8293	4.2684	2.4458	1.4363	3.7816	5.1170	2.4399	5.3629	3.4411	2.1788	4.6547	5.8988	4.9068	2.1622	3.9235	6.1834	3.4269
C6	2.4776	1.4332	2.8632	3.7882	2.4805		4.2717	4.9262	2.8293	1.4087	2.4458	4.2684	3.7816	1.4363	5.1170	2.4399	3.4411	5.3629	4.6547	2.1788	4.9068	5.8988	3.9235	2.1622	6.1834	3.4269
C7	2.4487	3.7548	1.4087	2.8293	4.9262	4.2717		2.4271	6.1769	5.6801	2.4935	4.2652	5.0957	3.7406	1.3974	6.4874	2.7185	4.8934	6.1659	4.6329	1.0942	3.4184	7.0834	6.2997	2.1594	7.5642
C8	2.4487	3.7548	2.8293	1.4087	4.2717	4.9262	2.4271		5.6801	6.1769	4.2652	2.4935	3.7406	5.0957	1.3974	6.4874	4.8934	2.7185	4.6329	6.1659	3.4184	1.0942	6.2997	7.0834	2.1594	7.5642
C9	3.7548	2.4487	4.9262	4.2717	1.4087	2.8293	6.1769	5.6801		2.4271	5.0957	3.7406	2.4935	4.2652	6.4874	1.3974	6.1659	4.6329	2.7185	4.8934	7.0834	6.2997	1.0942	3.4184	7.5642	2.1594
C10	3.7548	2.4487	4.2717	4.9262	2.8293	1.4087	5.6801	6.1769	2.4271		3.7406	5.0957	4.2652	2.4935	6.4874	1.3974	4.6329	6.1659	4.8934	2.7185	6.2997	7.0834	3.4184	1.0942	7.5642	2.1594
C11	2.4670	2.8352	1.4363	3.7816	4.2684	2.4458	2.4935	4.2652	5.0957	3.7406		4.9337	5.1200	1.3687	3.7682	4.8857	1.0945	5.9034	6.1840	2.1422	2.7210	5.3595	6.1643	4.0839	4.6501	5.8555
C12	2.4670	2.8352	3.7816	1.4363	2.4458	4.2684	4.2652	2.4935	3.7406	5.0957	4.9337		1.3687	5.1200	3.7682	4.8857	5.9034	1.0945	2.1422	6.1840	5.3595	2.7210	4.0839	6.1643	4.6501	5.8555
C13	2.8352	2.4670	4.2684	2.4458	1.4363	3.7816	5.0957	3.7406	2.4935	4.2652	5.1200	1.3687		4.9337	4.8857	3.7682	6.1840	2.1422	1.0945	5.9034	6.1643	4.0839	2.7210	5.3595	5.8555	4.6501
C14	2.8352	2.4670	2.4458	4.2684	3.7816	1.4363	3.7406	5.0957	4.2652	2.4935	1.3687	5.1200	4.9337		4.8857	3.7682	2.1422	6.1840	5.9034	1.0945	4.0839	6.1643	5.3595	2.7210	5.8555	4.6501
C15	2.8196	4.2460	2.4399	2.4399	5.1170	5.1170	1.3974	1.3974	6.4874	6.4874	3.7682	3.7682	4.8857	4.8857		7.0656	4.1101	4.1101	5.8652	5.8652	2.1655	2.1655	7.2503	7.2503	1.0934	8.1590
C16	4.2460	2.8196	5.1170	5.1170	2.4399	2.4399	6.4874	6.4874	1.3974	1.3974	4.8857	4.8857	3.7682	3.7682	7.0656		5.8652	5.8652	4.1101	4.1101	7.2503	7.2503	2.1655	2.1655	8.1590	1.0934
H17	3.4507	3.9296	2.1788	4.6547	5.3629	3.4411	2.7185	4.8934	6.1659	4.6329	1.0945	5.9034	6.1840	2.1422	4.1101	5.8652		6.8209	7.2570	2.4778	2.4862	5.9713	7.2420	4.7928	4.8068	6.7845
H18	3.4507	3.9296	4.6547	2.1788	3.4411	5.3629	4.8934	2.7185	4.6329	6.1659	5.9034	1.0945	2.1422	6.1840	4.1101	5.8652	6.8209		2.4778	7.2570	5.9713	2.4862	4.7928	7.2420	4.8068	6.7845
H19	3.9296	3.4507	5.3629	3.4411	2.1788	4.6547	6.1659	4.6329	2.7185	4.8934	6.1840	2.1422	1.0945	5.9034	5.8652	4.1101	7.2570	2.4778		6.8209	7.2420	4.7928	2.4862	5.9713	6.7845	4.8068
H20	3.9296	3.4507	3.4411	5.3629	4.6547	2.1788	4.6329	6.1659	4.8934	2.7185	2.1422	6.1840	5.9034	1.0945	5.8652	4.1101	2.4778	7.2570	6.8209		4.7928	7.2420	5.9713	2.4862	6.7845	4.8068
H21	3.4385	4.6356	2.1622	3.9235	5.8988	4.9068	1.0942	3.4184	7.0834	6.2997	2.7210	5.3595	6.1643	4.0839	2.1655	7.2503	2.4862	5.9713	7.2420	4.7928		4.3213	8.0368	6.7762	2.4903	8.3004
H22	3.4385	4.6356	3.9235	2.1622	4.9068	5.8988	3.4184	1.0942	6.2997	7.0834	5.3595	2.7210	4.0839	6.1643	2.1655	7.2503	5.9713	2.4862	4.7928	7.2420	4.3213		6.7762	8.0368	2.4903	8.3004
H23	4.6356	3.4385	5.8988	4.9068	2.1622	3.9235	7.0834	6.2997	1.0942	3.4184	6.1643	4.0839	2.7210	5.3595	7.2503	2.1655	7.2420	4.7928	2.4862	5.9713	8.0368	6.7762		4.3213	8.3004	2.4903
H24	4.6356	3.4385	4.9068	5.8988	3.9235	2.1622	6.2997	7.0834	3.4184	1.0942	4.0839	6.1643	5.3595	2.7210	7.2503	2.1655	4.7928	7.2420	5.9713	2.4862	6.7762	8.0368	4.3213		8.3004	2.4903
H25	3.9130	5.3394	3.4269	3.4269	6.1834	6.1834	2.1594	2.1594	7.5642	7.5642	4.6501	4.6501	5.8555	5.8555	1.0934	8.1590	4.8068	4.8068	6.7845	6.7845	2.4903	2.4903	8.3004	8.3004		9.2524
H26	5.3394	3.9130	6.1834	6.1834	3.4269	3.4269	7.5642	7.5642	2.1594	2.1594	5.8555	5.8555	4.6501	4.6501	8.1590	1.0934	6.7845	6.7845	4.8068	4.8068	8.3004	8.3004	2.4903	2.4903	9.2524

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.080		C1	C2	C6	120.080
C1	C3	C7	118.995		C1	C3	C11	118.571
C1	C4	C8	118.995		C1	C4	C12	118.571
C2	C1	C3	120.080		C2	C1	C4	120.080
C2	C5	C9	118.995		C2	C5	C13	118.571
C2	C6	C10	118.995		C2	C6	C14	118.571
C3	C1	C4	119.840		C3	C7	C15	120.806
C3	C7	H21	118.969		C3	C11	C14	121.349
C3	C11	H17	118.209		C4	C8	C15	120.806
C4	C8	H22	118.969		C4	C12	C13	121.349
C4	C12	H18	118.209		C5	C2	C6	119.840
C5	C9	C16	120.806		C5	C9	H23	118.969
C5	C13	C12	121.349		C5	C13	H19	118.209
C6	C10	C16	120.806		C6	C10	H24	118.969
C6	C14	C11	121.349		C6	C14	H20	118.209
C7	C3	C11	122.435		C7	C15	C8	120.559
C7	C15	H25	119.721		C8	C4	C12	122.435
C8	C15	H25	119.721		C9	C5	C13	122.435
C9	C16	C10	120.559		C9	C16	H26	119.721
C10	C6	C14	122.435		C10	C16	H26	119.721
C11	C14	H20	120.442		C12	C13	H19	120.442
C13	C12	H18	120.442		C14	C11	H17	120.442
C15	C7	H21	120.224		C15	C8	H22	120.224
C16	C9	H23	120.224		C16	C10	H24	120.224

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.045
2	C	0.045
3	C	0.255
4	C	0.255
5	C	0.255
6	C	0.255
7	C	-0.240
8	C	-0.240
9	C	-0.240
10	C	-0.240
11	C	-0.231
12	C	-0.231
13	C	-0.231
14	C	-0.231
15	C	-0.114
16	C	-0.114
17	H	0.100
18	H	0.100
19	H	0.100
20	H	0.100
21	H	0.100
22	H	0.100
23	H	0.100
24	H	0.100
25	H	0.102
26	H	0.102

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -95.616 0.000 0.000 y 0.000 -79.379 0.000 z 0.000 0.000 -79.053

Traceless   x y z x -16.400 0.000 0.000 y 0.000 7.956 0.000 z 0.000 0.000 8.444

Polar 3z2-r2 16.889 x2-y2 -16.237 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	8.929	0.000	0.000
y	0.000	30.011	0.000
z	0.000	0.000	41.925

<r²> (average value of r²) Ų

<r2>	841.137
(<r2>)1/2	29.002