All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-615.051463
Energy at 298.15K	-615.061843
HF Energy	-615.051463
Nuclear repulsion energy	968.065012

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 PBE1PBE/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	3233	3081	0.00
2	Ag	3223	3072	0.00
3	Ag	3207	3056	0.00
4	Ag	1716	1636	0.00
5	Ag	1634	1557	0.00
6	Ag	1470	1402	0.00
7	Ag	1375	1311	0.00
8	Ag	1292	1231	0.00
9	Ag	1179	1123	0.00
10	Ag	1110	1058	0.00
11	Ag	816	778	0.00
12	Ag	607	578	0.00
13	Ag	413	394	0.00
14	Au	981	935	0.00
15	Au	906	864	0.00
16	Au	692	660	0.00
17	Au	403	384	0.00
18	Au	154	147	0.00
19	B1g	922	879	0.00
20	B1g	822	784	0.00
21	B1g	540	515	0.00
22	B1g	252	241	0.00
23	B1u	3233	3081	60.16
24	B1u	3207	3056	0.18
25	B1u	3204	3053	2.23
26	B1u	1677	1599	12.92
27	B1u	1516	1445	2.51
28	B1u	1481	1412	10.57
29	B1u	1282	1222	3.82
30	B1u	1131	1078	7.13
31	B1u	1020	972	0.82
32	B1u	838	799	3.70
33	B1u	707	674	0.19
34	B1u	505	482	2.36
35	B2g	993	946	0.00
36	B2g	973	927	0.00
37	B2g	841	802	0.00
38	B2g	789	752	0.00
39	B2g	589	561	0.00
40	B2g	517	493	0.00
41	B2g	265	253	0.00
42	B2u	3223	3072	59.35
43	B2u	3214	3063	20.55
44	B2u	1687	1608	4.53
45	B2u	1558	1485	2.34
46	B2u	1487	1417	3.29
47	B2u	1387	1322	5.83
48	B2u	1254	1195	0.05
49	B2u	1218	1161	15.89
50	B2u	1182	1127	0.56
51	B2u	996	949	0.04
52	B2u	552	526	2.68
53	B2u	359	342	1.37
54	B3g	3214	3063	0.00
55	B3g	3204	3053	0.00
56	B3g	1671	1592	0.00
57	B3g	1567	1493	0.00
58	B3g	1458	1390	0.00
59	B3g	1442	1374	0.00
60	B3g	1272	1213	0.00
61	B3g	1211	1154	0.00
62	B3g	1138	1084	0.00
63	B3g	750	715	0.00
64	B3g	507	483	0.00
65	B3g	463	441	0.00
66	B3u	982	936	2.02
67	B3u	867	827	116.07
68	B3u	764	728	11.96
69	B3u	728	693	29.18
70	B3u	501	477	1.49
71	B3u	218	208	7.82
72	B3u	101	96	0.48

Unscaled Zero Point Vibrational Energy (zpe) 45942.7 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 43788.0 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 PBE1PBE/6-31G**

A	B	C
0.03388	0.01862	0.01202

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.711
C2	0.000	0.000	-0.711
C3	0.000	1.232	1.424
C4	0.000	-1.232	1.424
C5	0.000	-1.232	-1.424
C6	0.000	1.232	-1.424
C7	0.000	1.207	2.824
C8	0.000	-1.207	2.824
C9	0.000	-1.207	-2.824
C10	0.000	1.207	-2.824
C11	0.000	2.457	0.679
C12	0.000	-2.457	0.679
C13	0.000	-2.457	-0.679
C14	0.000	2.457	-0.679
C15	0.000	0.000	3.514
C16	0.000	0.000	-3.514
H17	0.000	3.395	1.230
H18	0.000	-3.395	1.230
H19	0.000	-3.395	-1.230
H20	0.000	3.395	-1.230
H21	0.000	2.148	3.370
H22	0.000	-2.148	3.370
H23	0.000	-2.148	-3.370
H24	0.000	2.148	-3.370
H25	0.000	0.000	4.600
H26	0.000	0.000	-4.600

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		1.4226	1.4233	1.4233	2.4653	2.4653	2.4335	2.4335	3.7359	3.7359	2.4571	2.4571	2.8230	2.8230	2.8025	4.2250	3.4341	3.4341	3.9104	3.9104	3.4180	3.4180	4.6120	4.6120	3.8891	5.3117
C2	1.4226		2.4653	2.4653	1.4233	1.4233	3.7359	3.7359	2.4335	2.4335	2.8230	2.8230	2.4571	2.4571	4.2250	2.8025	3.9104	3.9104	3.4341	3.4341	4.6120	4.6120	3.4180	3.4180	5.3117	3.8891
C3	1.4233	2.4653		2.4637	3.7661	2.8485	1.4002	2.8124	4.8988	4.2485	1.4339	3.7632	4.2462	2.4340	2.4256	5.0893	2.1717	4.6308	5.3337	3.4236	2.1507	3.8998	5.8658	4.8810	3.4067	6.1493
C4	1.4233	2.4653	2.4637		2.8485	3.7661	2.8124	1.4002	4.2485	4.8988	3.7632	1.4339	2.4340	4.2462	2.4256	5.0893	4.6308	2.1717	3.4236	5.3337	3.8998	2.1507	4.8810	5.8658	3.4067	6.1493
C5	2.4653	1.4233	3.7661	2.8485		2.4637	4.8988	4.2485	1.4002	2.8124	4.2462	2.4340	1.4339	3.7632	5.0893	2.4256	5.3337	3.4236	2.1717	4.6308	5.8658	4.8810	2.1507	3.8998	6.1493	3.4067
C6	2.4653	1.4233	2.8485	3.7661	2.4637		4.2485	4.8988	2.8124	1.4002	2.4340	4.2462	3.7632	1.4339	5.0893	2.4256	3.4236	5.3337	4.6308	2.1717	4.8810	5.8658	3.8998	2.1507	6.1493	3.4067
C7	2.4335	3.7359	1.4002	2.8124	4.8988	4.2485		2.4146	6.1428	5.6484	2.4825	4.2459	5.0694	3.7194	1.3903	6.4519	2.7071	4.8706	6.1329	4.6063	1.0875	3.3993	7.0446	6.2653	2.1477	7.5221
C8	2.4335	3.7359	2.8124	1.4002	4.2485	4.8988	2.4146		5.6484	6.1428	4.2459	2.4825	3.7194	5.0694	1.3903	6.4519	4.8706	2.7071	4.6063	6.1329	3.3993	1.0875	6.2653	7.0446	2.1477	7.5221
C9	3.7359	2.4335	4.8988	4.2485	1.4002	2.8124	6.1428	5.6484		2.4146	5.0694	3.7194	2.4825	4.2459	6.4519	1.3903	6.1329	4.6063	2.7071	4.8706	7.0446	6.2653	1.0875	3.3993	7.5221	2.1477
C10	3.7359	2.4335	4.2485	4.8988	2.8124	1.4002	5.6484	6.1428	2.4146		3.7194	5.0694	4.2459	2.4825	6.4519	1.3903	4.6063	6.1329	4.8706	2.7071	6.2653	7.0446	3.3993	1.0875	7.5221	2.1477
C11	2.4571	2.8230	1.4339	3.7632	4.2462	2.4340	2.4825	4.2459	5.0694	3.7194		4.9137	5.0980	1.3581	3.7512	4.8596	1.0875	5.8775	6.1551	2.1266	2.7087	5.3334	6.1318	4.0609	4.6274	5.8232
C12	2.4571	2.8230	3.7632	1.4339	2.4340	4.2462	4.2459	2.4825	3.7194	5.0694	4.9137		1.3581	5.0980	3.7512	4.8596	5.8775	1.0875	2.1266	6.1551	5.3334	2.7087	4.0609	6.1318	4.6274	5.8232
C13	2.8230	2.4571	4.2462	2.4340	1.4339	3.7632	5.0694	3.7194	2.4825	4.2459	5.0980	1.3581		4.9137	4.8596	3.7512	6.1551	2.1266	1.0875	5.8775	6.1318	4.0609	2.7087	5.3334	5.8232	4.6274
C14	2.8230	2.4571	2.4340	4.2462	3.7632	1.4339	3.7194	5.0694	4.2459	2.4825	1.3581	5.0980	4.9137		4.8596	3.7512	2.1266	6.1551	5.8775	1.0875	4.0609	6.1318	5.3334	2.7087	5.8232	4.6274
C15	2.8025	4.2250	2.4256	2.4256	5.0893	5.0893	1.3903	1.3903	6.4519	6.4519	3.7512	3.7512	4.8596	4.8596		7.0275	4.0918	4.0918	5.8330	5.8330	2.1527	2.1527	7.2111	7.2111	1.0867	8.1142
C16	4.2250	2.8025	5.0893	5.0893	2.4256	2.4256	6.4519	6.4519	1.3903	1.3903	4.8596	4.8596	3.7512	3.7512	7.0275		5.8330	5.8330	4.0918	4.0918	7.2111	7.2111	2.1527	2.1527	8.1142	1.0867
H17	3.4341	3.9104	2.1717	4.6308	5.3337	3.4236	2.7071	4.8706	6.1329	4.6063	1.0875	5.8775	6.1551	2.1266	4.0918	5.8330		6.7896	7.2212	2.4590	2.4773	5.9417	7.2026	4.7656	4.7841	6.7463
H18	3.4341	3.9104	4.6308	2.1717	3.4236	5.3337	4.8706	2.7071	4.6063	6.1329	5.8775	1.0875	2.1266	6.1551	4.0918	5.8330	6.7896		2.4590	7.2212	5.9417	2.4773	4.7656	7.2026	4.7841	6.7463
H19	3.9104	3.4341	5.3337	3.4236	2.1717	4.6308	6.1329	4.6063	2.7071	4.8706	6.1551	2.1266	1.0875	5.8775	5.8330	4.0918	7.2212	2.4590		6.7896	7.2026	4.7656	2.4773	5.9417	6.7463	4.7841
H20	3.9104	3.4341	3.4236	5.3337	4.6308	2.1717	4.6063	6.1329	4.8706	2.7071	2.1266	6.1551	5.8775	1.0875	5.8330	4.0918	2.4590	7.2212	6.7896		4.7656	7.2026	5.9417	2.4773	6.7463	4.7841
H21	3.4180	4.6120	2.1507	3.8998	5.8658	4.8810	1.0875	3.3993	7.0446	6.2653	2.7087	5.3334	6.1318	4.0609	2.1527	7.2111	2.4773	5.9417	7.2026	4.7656		4.2957	7.9926	6.7401	2.4753	8.2548
H22	3.4180	4.6120	3.8998	2.1507	4.8810	5.8658	3.3993	1.0875	6.2653	7.0446	5.3334	2.7087	4.0609	6.1318	2.1527	7.2111	5.9417	2.4773	4.7656	7.2026	4.2957		6.7401	7.9926	2.4753	8.2548
H23	4.6120	3.4180	5.8658	4.8810	2.1507	3.8998	7.0446	6.2653	1.0875	3.3993	6.1318	4.0609	2.7087	5.3334	7.2111	2.1527	7.2026	4.7656	2.4773	5.9417	7.9926	6.7401		4.2957	8.2548	2.4753
H24	4.6120	3.4180	4.8810	5.8658	3.8998	2.1507	6.2653	7.0446	3.3993	1.0875	4.0609	6.1318	5.3334	2.7087	7.2111	2.1527	4.7656	7.2026	5.9417	2.4773	6.7401	7.9926	4.2957		8.2548	2.4753
H25	3.8891	5.3117	3.4067	3.4067	6.1493	6.1493	2.1477	2.1477	7.5221	7.5221	4.6274	4.6274	5.8232	5.8232	1.0867	8.1142	4.7841	4.7841	6.7463	6.7463	2.4753	2.4753	8.2548	8.2548		9.2008
H26	5.3117	3.8891	6.1493	6.1493	3.4067	3.4067	7.5221	7.5221	2.1477	2.1477	5.8232	5.8232	4.6274	4.6274	8.1142	1.0867	6.7463	6.7463	4.7841	4.7841	8.2548	8.2548	2.4753	2.4753	9.2008

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.061		C1	C2	C6	120.061
C1	C3	C7	119.057		C1	C3	C11	118.628
C1	C4	C8	119.057		C1	C4	C12	118.628
C2	C1	C3	120.061		C2	C1	C4	120.061
C2	C5	C9	119.057		C2	C5	C13	118.628
C2	C6	C10	119.057		C2	C6	C14	118.628
C3	C1	C4	119.878		C3	C7	C15	120.737
C3	C7	H21	119.124		C3	C11	C14	121.311
C3	C11	H17	118.282		C4	C8	C15	120.737
C4	C8	H22	119.124		C4	C12	C13	121.311
C4	C12	H18	118.282		C5	C2	C6	119.878
C5	C9	C16	120.737		C5	C9	H23	119.124
C5	C13	C12	121.311		C5	C13	H19	118.282
C6	C10	C16	120.737		C6	C10	H24	119.124
C6	C14	C11	121.311		C6	C14	H20	118.282
C7	C3	C11	122.316		C7	C15	C8	120.534
C7	C15	H25	119.733		C8	C4	C12	122.316
C8	C15	H25	119.733		C9	C5	C13	122.316
C9	C16	C10	120.534		C9	C16	H26	119.733
C10	C6	C14	122.316		C10	C16	H26	119.733
C11	C14	H20	120.407		C12	C13	H19	120.407
C13	C12	H18	120.407		C14	C11	H17	120.407
C15	C7	H21	120.138		C15	C8	H22	120.138
C16	C9	H23	120.138		C16	C10	H24	120.138

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.030
2	C	-0.030
3	C	0.127
4	C	0.127
5	C	0.127
6	C	0.127
7	C	-0.245
8	C	-0.245
9	C	-0.245
10	C	-0.245
11	C	-0.212
12	C	-0.212
13	C	-0.212
14	C	-0.212
15	C	-0.165
16	C	-0.165
17	H	0.172
18	H	0.172
19	H	0.172
20	H	0.172
21	H	0.170
22	H	0.170
23	H	0.170
24	H	0.170
25	H	0.172
26	H	0.172

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -97.140 0.000 0.000 y 0.000 -77.829 0.000 z 0.000 0.000 -77.449

Traceless   x y z x -19.501 0.000 0.000 y 0.000 9.466 0.000 z 0.000 0.000 10.035

Polar 3z2-r2 20.071 x2-y2 -19.311 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	7.304	0.000	0.000
y	0.000	28.131	0.000
z	0.000	0.000	39.620

<r²> (average value of r²) Ų

<r2>	832.580
(<r2>)1/2	28.854