All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-614.868081
Energy at 298.15K	-614.878250
HF Energy	-614.868081
Nuclear repulsion energy	959.075678

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

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	3153	3109	0.00
2	Ag	3141	3097	0.00
3	Ag	3122	3079	0.00
4	Ag	1642	1619	0.00
5	Ag	1571	1550	0.00
6	Ag	1427	1408	0.00
7	Ag	1346	1328	0.00
8	Ag	1270	1252	0.00
9	Ag	1160	1144	0.00
10	Ag	1082	1067	0.00
11	Ag	808	797	0.00
12	Ag	588	580	0.00
13	Ag	409	403	0.00
14	Au	961	948	0.00
15	Au	887	875	0.00
16	Au	680	670	0.00
17	Au	396	390	0.00
18	Au	152	150	0.00
19	B1g	904	892	0.00
20	B1g	807	796	0.00
21	B1g	530	523	0.00
22	B1g	247	243	0.00
23	B1u	3152	3109	83.17
24	B1u	3122	3079	0.07
25	B1u	3118	3075	3.73
26	B1u	1611	1589	11.12
27	B1u	1468	1448	0.68
28	B1u	1444	1424	11.43
29	B1u	1266	1248	4.96
30	B1u	1107	1092	6.62
31	B1u	1002	988	0.51
32	B1u	826	814	2.33
33	B1u	700	690	0.01
34	B1u	501	494	2.36
35	B2g	975	961	0.00
36	B2g	954	940	0.00
37	B2g	821	810	0.00
38	B2g	770	759	0.00
39	B2g	579	571	0.00
40	B2g	505	498	0.00
41	B2g	261	257	0.00
42	B2u	3140	3097	78.91
43	B2u	3130	3087	26.83
44	B2u	1619	1596	4.86
45	B2u	1498	1477	2.48
46	B2u	1448	1428	1.94
47	B2u	1375	1356	5.78
48	B2u	1233	1216	1.14
49	B2u	1198	1182	13.30
50	B2u	1179	1162	2.18
51	B2u	973	960	0.01
52	B2u	551	543	2.11
53	B2u	356	351	1.34
54	B3g	3131	3088	0.00
55	B3g	3118	3075	0.00
56	B3g	1600	1577	0.00
57	B3g	1517	1496	0.00
58	B3g	1429	1409	0.00
59	B3g	1411	1391	0.00
60	B3g	1257	1240	0.00
61	B3g	1196	1180	0.00
62	B3g	1123	1107	0.00
63	B3g	743	733	0.00
64	B3g	505	498	0.00
65	B3g	458	452	0.00
66	B3u	965	951	2.77
67	B3u	851	839	133.72
68	B3u	747	736	9.86
69	B3u	712	702	34.37
70	B3u	492	485	1.39
71	B3u	213	210	8.32
72	B3u	100	98	0.52

Unscaled Zero Point Vibrational Energy (zpe) 44864.7 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 44245.6 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

A	B	C
0.03328	0.01826	0.01179

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

Geometric Data calculated at PBEPBE/6-31G

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	1.246	1.438
C4	0.000	-1.246	1.438
C5	0.000	-1.246	-1.438
C6	0.000	1.246	-1.438
C7	0.000	1.219	2.852
C8	0.000	-1.219	2.852
C9	0.000	-1.219	-2.852
C10	0.000	1.219	-2.852
C11	0.000	2.477	0.688
C12	0.000	-2.477	0.688
C13	0.000	-2.477	-0.688
C14	0.000	2.477	-0.688
C15	0.000	0.000	3.548
C16	0.000	0.000	-3.548
H17	0.000	3.421	1.242
H18	0.000	-3.421	1.242
H19	0.000	-3.421	-1.242
H20	0.000	3.421	-1.242
H21	0.000	2.166	3.402
H22	0.000	-2.166	3.402
H23	0.000	-2.166	-3.402
H24	0.000	2.166	-3.402
H25	0.000	0.000	4.642
H26	0.000	0.000	-4.642

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		1.4323	1.4395	1.4395	2.4880	2.4880	2.4597	2.4597	3.7711	3.7711	2.4776	2.4776	2.8476	2.8476	2.8319	4.2641	3.4616	3.4616	3.9421	3.9421	3.4502	3.4502	4.6528	4.6528	3.9255	5.3578
C2	1.4323		2.4880	2.4880	1.4395	1.4395	3.7711	3.7711	2.4597	2.4597	2.8476	2.8476	2.4776	2.4776	4.2641	2.8319	3.9421	3.9421	3.4616	3.4616	4.6528	4.6528	3.4502	3.4502	5.3578	3.9255
C3	1.4395	2.4880		2.4913	3.8044	2.8752	1.4150	2.8421	4.9477	4.2901	1.4421	3.7979	4.2870	2.4565	2.4506	5.1389	2.1845	4.6712	5.3816	3.4517	2.1691	3.9366	5.9210	4.9261	3.4377	6.2055
C4	1.4395	2.4880	2.4913		2.8752	3.8044	2.8421	1.4150	4.2901	4.9477	3.7979	1.4421	2.4565	4.2870	2.4506	5.1389	4.6712	2.1845	3.4517	5.3816	3.9366	2.1691	4.9261	5.9210	3.4377	6.2055
C5	2.4880	1.4395	3.8044	2.8752		2.4913	4.9477	4.2901	1.4150	2.8421	4.2870	2.4565	1.4421	3.7979	5.1389	2.4506	5.3816	3.4517	2.1845	4.6712	5.9210	4.9261	2.1691	3.9366	6.2055	3.4377
C6	2.4880	1.4395	2.8752	3.8044	2.4913		4.2901	4.9477	2.8421	1.4150	2.4565	4.2870	3.7979	1.4421	5.1389	2.4506	3.4517	5.3816	4.6712	2.1845	4.9261	5.9210	3.9366	2.1691	6.2055	3.4377
C7	2.4597	3.7711	1.4150	2.8421	4.9477	4.2901		2.4385	6.2041	5.7048	2.5038	4.2839	5.1184	3.7570	1.4037	6.5155	2.7281	4.9121	6.1887	4.6490	1.0945	3.4295	7.1115	6.3254	2.1652	7.5925
C8	2.4597	3.7711	2.8421	1.4150	4.2901	4.9477	2.4385		5.7048	6.2041	4.2839	2.5038	3.7570	5.1184	1.4037	6.5155	4.9121	2.7281	4.6490	6.1887	3.4295	1.0945	6.3254	7.1115	2.1652	7.5925
C9	3.7711	2.4597	4.9477	4.2901	1.4150	2.8421	6.2041	5.7048		2.4385	5.1184	3.7570	2.5038	4.2839	6.5155	1.4037	6.1887	4.6490	2.7281	4.9121	7.1115	6.3254	1.0945	3.4295	7.5925	2.1652
C10	3.7711	2.4597	4.2901	4.9477	2.8421	1.4150	5.7048	6.2041	2.4385		3.7570	5.1184	4.2839	2.5038	6.5155	1.4037	4.6490	6.1887	4.9121	2.7281	6.3254	7.1115	3.4295	1.0945	7.5925	2.1652
C11	2.4776	2.8476	1.4421	3.7979	4.2870	2.4565	2.5038	4.2839	5.1184	3.7570		4.9550	5.1423	1.3754	3.7841	4.9071	1.0946	5.9249	6.2065	2.1482	2.7318	5.3784	6.1875	4.1013	4.6660	5.8771
C12	2.4776	2.8476	3.7979	1.4421	2.4565	4.2870	4.2839	2.5038	3.7570	5.1184	4.9550		1.3754	5.1423	3.7841	4.9071	5.9249	1.0946	2.1482	6.2065	5.3784	2.7318	4.1013	6.1875	4.6660	5.8771
C13	2.8476	2.4776	4.2870	2.4565	1.4421	3.7979	5.1184	3.7570	2.5038	4.2839	5.1423	1.3754		4.9550	4.9071	3.7841	6.2065	2.1482	1.0946	5.9249	6.1875	4.1013	2.7318	5.3784	5.8771	4.6660
C14	2.8476	2.4776	2.4565	4.2870	3.7979	1.4421	3.7570	5.1184	4.2839	2.5038	1.3754	5.1423	4.9550		4.9071	3.7841	2.1482	6.2065	5.9249	1.0946	4.1013	6.1875	5.3784	2.7318	5.8771	4.6660
C15	2.8319	4.2641	2.4506	2.4506	5.1389	5.1389	1.4037	1.4037	6.5155	6.5155	3.7841	3.7841	4.9071	4.9071		7.0960	4.1260	4.1260	5.8864	5.8864	2.1709	2.1709	7.2794	7.2794	1.0936	8.1896
C16	4.2641	2.8319	5.1389	5.1389	2.4506	2.4506	6.5155	6.5155	1.4037	1.4037	4.9071	4.9071	3.7841	3.7841	7.0960		5.8864	5.8864	4.1260	4.1260	7.2794	7.2794	2.1709	2.1709	8.1896	1.0936
H17	3.4616	3.9421	2.1845	4.6712	5.3816	3.4517	2.7281	4.9121	6.1887	4.6490	1.0946	5.9249	6.2065	2.1482	4.1260	5.8864		6.8428	7.2797	2.4840	2.4981	5.9903	7.2652	4.8105	4.8232	6.8061
H18	3.4616	3.9421	4.6712	2.1845	3.4517	5.3816	4.9121	2.7281	4.6490	6.1887	5.9249	1.0946	2.1482	6.2065	4.1260	5.8864	6.8428		2.4840	7.2797	5.9903	2.4981	4.8105	7.2652	4.8232	6.8061
H19	3.9421	3.4616	5.3816	3.4517	2.1845	4.6712	6.1887	4.6490	2.7281	4.9121	6.2065	2.1482	1.0946	5.9249	5.8864	4.1260	7.2797	2.4840		6.8428	7.2652	4.8105	2.4981	5.9903	6.8061	4.8232
H20	3.9421	3.4616	3.4517	5.3816	4.6712	2.1845	4.6490	6.1887	4.9121	2.7281	2.1482	6.2065	5.9249	1.0946	5.8864	4.1260	2.4840	7.2797	6.8428		4.8105	7.2652	5.9903	2.4981	6.8061	4.8232
H21	3.4502	4.6528	2.1691	3.9366	5.9210	4.9261	1.0945	3.4295	7.1115	6.3254	2.7318	5.3784	6.1875	4.1013	2.1709	7.2794	2.4981	5.9903	7.2652	4.8105		4.3319	8.0655	6.8035	2.4957	8.3299
H22	3.4502	4.6528	3.9366	2.1691	4.9261	5.9210	3.4295	1.0945	6.3254	7.1115	5.3784	2.7318	4.1013	6.1875	2.1709	7.2794	5.9903	2.4981	4.8105	7.2652	4.3319		6.8035	8.0655	2.4957	8.3299
H23	4.6528	3.4502	5.9210	4.9261	2.1691	3.9366	7.1115	6.3254	1.0945	3.4295	6.1875	4.1013	2.7318	5.3784	7.2794	2.1709	7.2652	4.8105	2.4981	5.9903	8.0655	6.8035		4.3319	8.3299	2.4957
H24	4.6528	3.4502	4.9261	5.9210	3.9366	2.1691	6.3254	7.1115	3.4295	1.0945	4.1013	6.1875	5.3784	2.7318	7.2794	2.1709	4.8105	7.2652	5.9903	2.4981	6.8035	8.0655	4.3319		8.3299	2.4957
H25	3.9255	5.3578	3.4377	3.4377	6.2055	6.2055	2.1652	2.1652	7.5925	7.5925	4.6660	4.6660	5.8771	5.8771	1.0936	8.1896	4.8232	4.8232	6.8061	6.8061	2.4957	2.4957	8.3299	8.3299		9.2832
H26	5.3578	3.9255	6.2055	6.2055	3.4377	3.4377	7.5925	7.5925	2.1652	2.1652	5.8771	5.8771	4.6660	4.6660	8.1896	1.0936	6.8061	6.8061	4.8232	4.8232	8.3299	8.3299	2.4957	2.4957	9.2832

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.078		C1	C2	C6	120.078
C1	C3	C7	119.009		C1	C3	C11	118.591
C1	C4	C8	119.009		C1	C4	C12	118.591
C2	C1	C3	120.078		C2	C1	C4	120.078
C2	C5	C9	119.009		C2	C5	C13	118.591
C2	C6	C10	119.009		C2	C6	C14	118.591
C3	C1	C4	119.844		C3	C7	C15	120.775
C3	C7	H21	119.057		C3	C11	C14	121.331
C3	C11	H17	118.247		C4	C8	C15	120.775
C4	C8	H22	119.057		C4	C12	C13	121.331
C4	C12	H18	118.247		C5	C2	C6	119.844
C5	C9	C16	120.775		C5	C9	H23	119.057
C5	C13	C12	121.331		C5	C13	H19	118.247
C6	C10	C16	120.775		C6	C10	H24	119.057
C6	C14	C11	121.331		C6	C14	H20	118.247
C7	C3	C11	122.400		C7	C15	C8	120.588
C7	C15	H25	119.706		C8	C4	C12	122.400
C8	C15	H25	119.706		C9	C5	C13	122.400
C9	C16	C10	120.588		C9	C16	H26	119.706
C10	C6	C14	122.400		C10	C16	H26	119.706
C11	C14	H20	120.422		C12	C13	H19	120.422
C13	C12	H18	120.422		C14	C11	H17	120.422
C15	C7	H21	120.168		C15	C8	H22	120.168
C16	C9	H23	120.168		C16	C10	H24	120.168

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.023
2	C	-0.023
3	C	0.083
4	C	0.083
5	C	0.083
6	C	0.083
7	C	-0.187
8	C	-0.187
9	C	-0.187
10	C	-0.187
11	C	-0.160
12	C	-0.160
13	C	-0.160
14	C	-0.160
15	C	-0.133
16	C	-0.133
17	H	0.138
18	H	0.138
19	H	0.138
20	H	0.138
21	H	0.136
22	H	0.136
23	H	0.136
24	H	0.136
25	H	0.136
26	H	0.136

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -97.576 0.000 0.000 y 0.000 -79.017 0.000 z 0.000 0.000 -78.673

Traceless   x y z x -18.731 0.000 0.000 y 0.000 9.107 0.000 z 0.000 0.000 9.624

Polar 3z2-r2 19.248 x2-y2 -18.558 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	6.735	0.000	0.000
y	0.000	29.164	0.000
z	0.000	0.000	41.109

<r²> (average value of r²) Ų

<r2>	847.941
(<r2>)1/2	29.119