All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-615.102209
Energy at 298.15K	-615.112055
HF Energy	-615.102209
Nuclear repulsion energy	962.871658

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/6-311G*

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	3118	3086	0.00
2	Ag	3108	3075	0.00
3	Ag	3092	3060	0.00
4	Ag	1628	1611	0.00
5	Ag	1558	1541	0.00
6	Ag	1406	1391	0.00
7	Ag	1323	1309	0.00
8	Ag	1245	1232	0.00
9	Ag	1135	1124	0.00
10	Ag	1068	1057	0.00
11	Ag	792	784	0.00
12	Ag	585	579	0.00
13	Ag	401	396	0.00
14	Au	913	903	0.00
15	Au	846	837	0.00
16	Au	659	653	0.00
17	Au	385	381	0.00
18	Au	146	144	0.00
19	B1g	864	855	0.00
20	B1g	776	768	0.00
21	B1g	516	511	0.00
22	B1g	239	237	0.00
23	B1u	3118	3085	86.53
24	B1u	3092	3060	0.61
25	B1u	3088	3056	5.29
26	B1u	1597	1580	11.57
27	B1u	1454	1439	2.00
28	B1u	1420	1405	8.95
29	B1u	1236	1223	3.64
30	B1u	1088	1077	8.44
31	B1u	986	975	0.92
32	B1u	811	803	2.91
33	B1u	686	679	0.00
34	B1u	491	486	2.63
35	B2g	928	918	0.00
36	B2g	909	899	0.00
37	B2g	808	799	0.00
38	B2g	746	738	0.00
39	B2g	564	559	0.00
40	B2g	491	486	0.00
41	B2g	252	249	0.00
42	B2u	3107	3075	92.33
43	B2u	3099	3067	24.13
44	B2u	1606	1589	4.20
45	B2u	1482	1466	2.23
46	B2u	1423	1409	3.16
47	B2u	1351	1337	6.06
48	B2u	1210	1197	0.60
49	B2u	1173	1160	16.42
50	B2u	1145	1133	0.60
51	B2u	962	952	0.01
52	B2u	536	531	2.15
53	B2u	349	345	1.53
54	B3g	3100	3068	0.00
55	B3g	3088	3056	0.00
56	B3g	1587	1571	0.00
57	B3g	1500	1484	0.00
58	B3g	1403	1389	0.00
59	B3g	1388	1374	0.00
60	B3g	1227	1214	0.00
61	B3g	1169	1156	0.00
62	B3g	1101	1089	0.00
63	B3g	728	720	0.00
64	B3g	493	488	0.00
65	B3g	449	444	0.00
66	B3u	919	909	0.47
67	B3u	821	812	112.30
68	B3u	719	711	13.85
69	B3u	697	689	40.67
70	B3u	480	475	1.71
71	B3u	206	204	10.68
72	B3u	95	94	0.69

Unscaled Zero Point Vibrational Energy (zpe) 44086.8 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 43628.3 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/6-311G*

A	B	C
0.03355	0.01841	0.01189

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

Geometric Data calculated at PBEPBE/6-311G*

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	1.240	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	2.841
C8	0.000	-1.214	2.841
C9	0.000	-1.214	-2.841
C10	0.000	1.214	-2.841
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	3.413	1.236
H18	0.000	-3.413	1.236
H19	0.000	-3.413	-1.236
H20	0.000	3.413	-1.236
H21	0.000	2.160	3.391
H22	0.000	-2.160	3.391
H23	0.000	-2.160	-3.391
H24	0.000	2.160	-3.391
H25	0.000	0.000	4.627
H26	0.000	0.000	-4.627

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		1.4271	1.4335	1.4335	2.4783	2.4783	2.4489	2.4489	3.7556	3.7556	2.4673	2.4673	2.8356	2.8356	2.8194	4.2465	3.4525	3.4525	3.9303	3.9303	3.4401	3.4401	4.6383	4.6383	3.9131	5.3402
C2	1.4271		2.4783	2.4783	1.4335	1.4335	3.7556	3.7556	2.4489	2.4489	2.8356	2.8356	2.4673	2.4673	4.2465	2.8194	3.9303	3.9303	3.4525	3.4525	4.6383	4.6383	3.4401	3.4401	5.3402	3.9131
C3	1.4335	2.4783		2.4810	3.7891	2.8639	1.4089	2.8296	4.9272	4.2726	1.4366	3.7823	4.2691	2.4460	2.4399	5.1175	2.1811	4.6574	5.3638	3.4404	2.1642	3.9242	5.9012	4.9100	3.4271	6.1843
C4	1.4335	2.4783	2.4810		2.8639	3.7891	2.8296	1.4089	4.2726	4.9272	3.7823	1.4366	2.4460	4.2691	2.4399	5.1175	4.6574	2.1811	3.4404	5.3638	3.9242	2.1642	4.9100	5.9012	3.4271	6.1843
C5	2.4783	1.4335	3.7891	2.8639		2.4810	4.9272	4.2726	1.4089	2.8296	4.2691	2.4460	1.4366	3.7823	5.1175	2.4399	5.3638	3.4404	2.1811	4.6574	5.9012	4.9100	2.1642	3.9242	6.1843	3.4271
C6	2.4783	1.4335	2.8639	3.7891	2.4810		4.2726	4.9272	2.8296	1.4089	2.4460	4.2691	3.7823	1.4366	5.1175	2.4399	3.4404	5.3638	4.6574	2.1811	4.9100	5.9012	3.9242	2.1642	6.1843	3.4271
C7	2.4489	3.7556	1.4089	2.8296	4.9272	4.2726		2.4272	6.1780	5.6812	2.4942	4.2659	5.0963	3.7411	1.3972	6.4881	2.7224	4.8968	6.1661	4.6318	1.0946	3.4178	7.0862	6.3033	2.1594	7.5653
C8	2.4489	3.7556	2.8296	1.4089	4.2726	4.9272	2.4272		5.6812	6.1780	4.2659	2.4942	3.7411	5.0963	1.3972	6.4881	4.8968	2.7224	4.6318	6.1661	3.4178	1.0946	6.3033	7.0862	2.1594	7.5653
C9	3.7556	2.4489	4.9272	4.2726	1.4089	2.8296	6.1780	5.6812		2.4272	5.0963	3.7411	2.4942	4.2659	6.4881	1.3972	6.1661	4.6318	2.7224	4.8968	7.0862	6.3033	1.0946	3.4178	7.5653	2.1594
C10	3.7556	2.4489	4.2726	4.9272	2.8296	1.4089	5.6812	6.1780	2.4272		3.7411	5.0963	4.2659	2.4942	6.4881	1.3972	4.6318	6.1661	4.8968	2.7224	6.3033	7.0862	3.4178	1.0946	7.5653	2.1594
C11	2.4673	2.8356	1.4366	3.7823	4.2691	2.4460	2.4942	4.2659	5.0963	3.7411		4.9343	5.1206	1.3685	3.7686	4.8859	1.0947	5.9058	6.1855	2.1403	2.7245	5.3605	6.1658	4.0872	4.6508	5.8560
C12	2.4673	2.8356	3.7823	1.4366	2.4460	4.2691	4.2659	2.4942	3.7411	5.0963	4.9343		1.3685	5.1206	3.7686	4.8859	5.9058	1.0947	2.1403	6.1855	5.3605	2.7245	4.0872	6.1658	4.6508	5.8560
C13	2.8356	2.4673	4.2691	2.4460	1.4366	3.7823	5.0963	3.7411	2.4942	4.2659	5.1206	1.3685		4.9343	4.8859	3.7686	6.1855	2.1403	1.0947	5.9058	6.1658	4.0872	2.7245	5.3605	5.8560	4.6508
C14	2.8356	2.4673	2.4460	4.2691	3.7823	1.4366	3.7411	5.0963	4.2659	2.4942	1.3685	5.1206	4.9343		4.8859	3.7686	2.1403	6.1855	5.9058	1.0947	4.0872	6.1658	5.3605	2.7245	5.8560	4.6508
C15	2.8194	4.2465	2.4399	2.4399	5.1175	5.1175	1.3972	1.3972	6.4881	6.4881	3.7686	3.7686	4.8859	4.8859		7.0659	4.1138	4.1138	5.8642	5.8642	2.1642	2.1642	7.2532	7.2532	1.0937	8.1596
C16	4.2465	2.8194	5.1175	5.1175	2.4399	2.4399	6.4881	6.4881	1.3972	1.3972	4.8859	4.8859	3.7686	3.7686	7.0659		5.8642	5.8642	4.1138	4.1138	7.2532	7.2532	2.1642	2.1642	8.1596	1.0937
H17	3.4525	3.9303	2.1811	4.6574	5.3638	3.4404	2.7224	4.8968	6.1661	4.6318	1.0947	5.9058	6.1855	2.1403	4.1138	5.8642		6.8256	7.2593	2.4717	2.4933	5.9747	7.2430	4.7939	4.8109	6.7836
H18	3.4525	3.9303	4.6574	2.1811	3.4404	5.3638	4.8968	2.7224	4.6318	6.1661	5.9058	1.0947	2.1403	6.1855	4.1138	5.8642	6.8256		2.4717	7.2593	5.9747	2.4933	4.7939	7.2430	4.8109	6.7836
H19	3.9303	3.4525	5.3638	3.4404	2.1811	4.6574	6.1661	4.6318	2.7224	4.8968	6.1855	2.1403	1.0947	5.9058	5.8642	4.1138	7.2593	2.4717		6.8256	7.2430	4.7939	2.4933	5.9747	6.7836	4.8109
H20	3.9303	3.4525	3.4404	5.3638	4.6574	2.1811	4.6318	6.1661	4.8968	2.7224	2.1403	6.1855	5.9058	1.0947	5.8642	4.1138	2.4717	7.2593	6.8256		4.7939	7.2430	5.9747	2.4933	6.7836	4.8109
H21	3.4401	4.6383	2.1642	3.9242	5.9012	4.9100	1.0946	3.4178	7.0862	6.3033	2.7245	5.3605	6.1658	4.0872	2.1642	7.2532	2.4933	5.9747	7.2430	4.7939		4.3191	8.0410	6.7826	2.4879	8.3037
H22	3.4401	4.6383	3.9242	2.1642	4.9100	5.9012	3.4178	1.0946	6.3033	7.0862	5.3605	2.7245	4.0872	6.1658	2.1642	7.2532	5.9747	2.4933	4.7939	7.2430	4.3191		6.7826	8.0410	2.4879	8.3037
H23	4.6383	3.4401	5.9012	4.9100	2.1642	3.9242	7.0862	6.3033	1.0946	3.4178	6.1658	4.0872	2.7245	5.3605	7.2532	2.1642	7.2430	4.7939	2.4933	5.9747	8.0410	6.7826		4.3191	8.3037	2.4879
H24	4.6383	3.4401	4.9100	5.9012	3.9242	2.1642	6.3033	7.0862	3.4178	1.0946	4.0872	6.1658	5.3605	2.7245	7.2532	2.1642	4.7939	7.2430	5.9747	2.4933	6.7826	8.0410	4.3191		8.3037	2.4879
H25	3.9131	5.3402	3.4271	3.4271	6.1843	6.1843	2.1594	2.1594	7.5653	7.5653	4.6508	4.6508	5.8560	5.8560	1.0937	8.1596	4.8109	4.8109	6.7836	6.7836	2.4879	2.4879	8.3037	8.3037		9.2534
H26	5.3402	3.9131	6.1843	6.1843	3.4271	3.4271	7.5653	7.5653	2.1594	2.1594	5.8560	5.8560	4.6508	4.6508	8.1596	1.0937	6.7836	6.7836	4.8109	4.8109	8.3037	8.3037	2.4879	2.4879	9.2534

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.076		C1	C2	C6	120.076
C1	C3	C7	118.983		C1	C3	C11	118.561
C1	C4	C8	118.983		C1	C4	C12	118.561
C2	C1	C3	120.076		C2	C1	C4	120.076
C2	C5	C9	118.983		C2	C5	C13	118.561
C2	C6	C10	118.983		C2	C6	C14	118.561
C3	C1	C4	119.848		C3	C7	C15	120.798
C3	C7	H21	119.115		C3	C11	C14	121.363
C3	C11	H17	118.380		C4	C8	C15	120.798
C4	C8	H22	119.115		C4	C12	C13	121.363
C4	C12	H18	118.380		C5	C2	C6	119.848
C5	C9	C16	120.798		C5	C9	H23	119.115
C5	C13	C12	121.363		C5	C13	H19	118.380
C6	C10	C16	120.798		C6	C10	H24	119.115
C6	C14	C11	121.363		C6	C14	H20	118.380
C7	C3	C11	122.456		C7	C15	C8	120.590
C7	C15	H25	119.705		C8	C4	C12	122.456
C8	C15	H25	119.705		C9	C5	C13	122.456
C9	C16	C10	120.590		C9	C16	H26	119.705
C10	C6	C14	122.456		C10	C16	H26	119.705
C11	C14	H20	120.257		C12	C13	H19	120.257
C13	C12	H18	120.257		C14	C11	H17	120.257
C15	C7	H21	120.087		C15	C8	H22	120.087
C16	C9	H23	120.087		C16	C10	H24	120.087

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.058
2	C	-0.058
3	C	0.089
4	C	0.089
5	C	0.089
6	C	0.089
7	C	-0.219
8	C	-0.219
9	C	-0.219
10	C	-0.219
11	C	-0.206
12	C	-0.206
13	C	-0.206
14	C	-0.206
15	C	-0.186
16	C	-0.186
17	H	0.182
18	H	0.182
19	H	0.182
20	H	0.182
21	H	0.184
22	H	0.184
23	H	0.184
24	H	0.184
25	H	0.185
26	H	0.185

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -99.272 0.000 0.000 y 0.000 -79.430 0.000 z 0.000 0.000 -79.007

Traceless   x y z x -20.054 0.000 0.000 y 0.000 9.709 0.000 z 0.000 0.000 10.344

Polar 3z2-r2 20.688 x2-y2 -19.842 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	9.248	0.000	0.000
y	0.000	30.532	0.000
z	0.000	0.000	42.711

<r²> (average value of r²) Ų

<r2>	842.184
(<r2>)1/2	29.020