All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-615.119835
Energy at 298.15K	-615.129775
HF Energy	-615.119835
Nuclear repulsion energy	962.965901

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	3121	3093	0.00
2	Ag	3111	3082	0.00
3	Ag	3096	3068	0.00
4	Ag	1625	1610	0.00
5	Ag	1552	1538	0.00
6	Ag	1405	1392	0.00
7	Ag	1319	1307	0.00
8	Ag	1241	1230	0.00
9	Ag	1129	1119	0.00
10	Ag	1064	1055	0.00
11	Ag	790	783	0.00
12	Ag	585	580	0.00
13	Ag	400	397	0.00
14	Au	935	926	0.00
15	Au	863	855	0.00
16	Au	663	657	0.00
17	Au	386	382	0.00
18	Au	146	144	0.00
19	B1g	878	870	0.00
20	B1g	785	778	0.00
21	B1g	518	513	0.00
22	B1g	239	237	0.00
23	B1u	3121	3092	61.18
24	B1u	3096	3068	0.12
25	B1u	3092	3064	3.50
26	B1u	1593	1578	11.06
27	B1u	1450	1436	2.76
28	B1u	1413	1400	8.03
29	B1u	1230	1219	3.60
30	B1u	1084	1075	8.60
31	B1u	985	976	0.94
32	B1u	809	802	2.94
33	B1u	685	679	0.00
34	B1u	490	486	2.66
35	B2g	948	939	0.00
36	B2g	930	922	0.00
37	B2g	810	802	0.00
38	B2g	752	745	0.00
39	B2g	566	561	0.00
40	B2g	492	488	0.00
41	B2g	252	250	0.00
42	B2u	3110	3082	67.43
43	B2u	3103	3075	19.58
44	B2u	1601	1587	3.75
45	B2u	1478	1464	2.21
46	B2u	1417	1404	3.28
47	B2u	1349	1336	5.67
48	B2u	1206	1195	0.74
49	B2u	1165	1154	16.15
50	B2u	1139	1129	0.76
51	B2u	961	952	0.01
52	B2u	536	531	2.16
53	B2u	349	345	1.54
54	B3g	3104	3075	0.00
55	B3g	3092	3064	0.00
56	B3g	1584	1570	0.00
57	B3g	1494	1481	0.00
58	B3g	1401	1388	0.00
59	B3g	1381	1368	0.00
60	B3g	1222	1210	0.00
61	B3g	1163	1153	0.00
62	B3g	1098	1088	0.00
63	B3g	727	720	0.00
64	B3g	493	488	0.00
65	B3g	449	445	0.00
66	B3u	939	931	0.52
67	B3u	826	819	99.34
68	B3u	726	720	13.55
69	B3u	700	693	40.43
70	B3u	481	477	1.64
71	B3u	206	205	10.19
72	B3u	95	94	0.64

Unscaled Zero Point Vibrational Energy (zpe) 44119.0 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 43717.5 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	0.713
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	3.411	1.237
H18	0.000	-3.411	1.237
H19	0.000	-3.411	-1.237
H20	0.000	3.411	-1.237
H21	0.000	2.159	3.389
H22	0.000	-2.159	3.389
H23	0.000	-2.159	-3.389
H24	0.000	2.159	-3.389
H25	0.000	0.000	4.625
H26	0.000	0.000	-4.625

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		1.4270	1.4332	1.4332	2.4779	2.4779	2.4488	2.4488	3.7554	3.7554	2.4676	2.4676	2.8358	2.8358	2.8192	4.2461	3.4510	3.4510	3.9293	3.9293	3.4384	3.4384	4.6363	4.6363	3.9117	5.3387
C2	1.4270		2.4779	2.4779	1.4332	1.4332	3.7554	3.7554	2.4488	2.4488	2.8358	2.8358	2.4676	2.4676	4.2461	2.8192	3.9293	3.9293	3.4510	3.4510	4.6363	4.6363	3.4384	3.4384	5.3387	3.9117
C3	1.4332	2.4779		2.4807	3.7884	2.8633	1.4090	2.8296	4.9267	4.2721	1.4368	3.7823	4.2690	2.4460	2.4398	5.1169	2.1795	4.6555	5.3625	3.4399	2.1626	3.9230	5.8991	4.9077	3.4260	6.1826
C4	1.4332	2.4779	2.4807		2.8633	3.7884	2.8296	1.4090	4.2721	4.9267	3.7823	1.4368	2.4460	4.2690	2.4398	5.1169	4.6555	2.1795	3.4399	5.3625	3.9230	2.1626	4.9077	5.8991	3.4260	6.1826
C5	2.4779	1.4332	3.7884	2.8633		2.4807	4.9267	4.2721	1.4090	2.8296	4.2690	2.4460	1.4368	3.7823	5.1169	2.4398	5.3625	3.4399	2.1795	4.6555	5.8991	4.9077	2.1626	3.9230	6.1826	3.4260
C6	2.4779	1.4332	2.8633	3.7884	2.4807		4.2721	4.9267	2.8296	1.4090	2.4460	4.2690	3.7823	1.4368	5.1169	2.4398	3.4399	5.3625	4.6555	2.1795	4.9077	5.8991	3.9230	2.1626	6.1826	3.4260
C7	2.4488	3.7554	1.4090	2.8296	4.9267	4.2721		2.4274	6.1777	5.6808	2.4941	4.2661	5.0964	3.7410	1.3972	6.4876	2.7203	4.8949	6.1654	4.6317	1.0934	3.4174	7.0842	6.3010	2.1584	7.5636
C8	2.4488	3.7554	2.8296	1.4090	4.2721	4.9267	2.4274		5.6808	6.1777	4.2661	2.4941	3.7410	5.0964	1.3972	6.4876	4.8949	2.7203	4.6317	6.1654	3.4174	1.0934	6.3010	7.0842	2.1584	7.5636
C9	3.7554	2.4488	4.9267	4.2721	1.4090	2.8296	6.1777	5.6808		2.4274	5.0964	3.7410	2.4941	4.2661	6.4876	1.3972	6.1654	4.6317	2.7203	4.8949	7.0842	6.3010	1.0934	3.4174	7.5636	2.1584
C10	3.7554	2.4488	4.2721	4.9267	2.8296	1.4090	5.6808	6.1777	2.4274		3.7410	5.0964	4.2661	2.4941	6.4876	1.3972	4.6317	6.1654	4.8949	2.7203	6.3010	7.0842	3.4174	1.0934	7.5636	2.1584
C11	2.4676	2.8358	1.4368	3.7823	4.2690	2.4460	2.4941	4.2661	5.0964	3.7410		4.9348	5.1210	1.3685	3.7685	4.8857	1.0936	5.9044	6.1844	2.1403	2.7225	5.3595	6.1644	4.0851	4.6497	5.8548
C12	2.4676	2.8358	3.7823	1.4368	2.4460	4.2690	4.2661	2.4941	3.7410	5.0964	4.9348		1.3685	5.1210	3.7685	4.8857	5.9044	1.0936	2.1403	6.1844	5.3595	2.7225	4.0851	6.1644	4.6497	5.8548
C13	2.8358	2.4676	4.2690	2.4460	1.4368	3.7823	5.0964	3.7410	2.4941	4.2661	5.1210	1.3685		4.9348	4.8857	3.7685	6.1844	2.1403	1.0936	5.9044	6.1644	4.0851	2.7225	5.3595	5.8548	4.6497
C14	2.8358	2.4676	2.4460	4.2690	3.7823	1.4368	3.7410	5.0964	4.2661	2.4941	1.3685	5.1210	4.9348		4.8857	3.7685	2.1403	6.1844	5.9044	1.0936	4.0851	6.1644	5.3595	2.7225	5.8548	4.6497
C15	2.8192	4.2461	2.4398	2.4398	5.1169	5.1169	1.3972	1.3972	6.4876	6.4876	3.7685	3.7685	4.8857	4.8857		7.0653	4.1118	4.1118	5.8638	5.8638	2.1641	2.1641	7.2509	7.2509	1.0926	8.1579
C16	4.2461	2.8192	5.1169	5.1169	2.4398	2.4398	6.4876	6.4876	1.3972	1.3972	4.8857	4.8857	3.7685	3.7685	7.0653		5.8638	5.8638	4.1118	4.1118	7.2509	7.2509	2.1641	2.1641	8.1579	1.0926
H17	3.4510	3.9293	2.1795	4.6555	5.3625	3.4399	2.7203	4.8949	6.1654	4.6317	1.0936	5.9044	6.1844	2.1403	4.1118	5.8638		6.8222	7.2568	2.4736	2.4900	5.9718	7.2409	4.7924	4.8080	6.7823
H18	3.4510	3.9293	4.6555	2.1795	3.4399	5.3625	4.8949	2.7203	4.6317	6.1654	5.9044	1.0936	2.1403	6.1844	4.1118	5.8638	6.8222		2.4736	7.2568	5.9718	2.4900	4.7924	7.2409	4.8080	6.7823
H19	3.9293	3.4510	5.3625	3.4399	2.1795	4.6555	6.1654	4.6317	2.7203	4.8949	6.1844	2.1403	1.0936	5.9044	5.8638	4.1118	7.2568	2.4736		6.8222	7.2409	4.7924	2.4900	5.9718	6.7823	4.8080
H20	3.9293	3.4510	3.4399	5.3625	4.6555	2.1795	4.6317	6.1654	4.8949	2.7203	2.1403	6.1844	5.9044	1.0936	5.8638	4.1118	2.4736	7.2568	6.8222		4.7924	7.2409	5.9718	2.4900	6.7823	4.8080
H21	3.4384	4.6363	2.1626	3.9230	5.8991	4.9077	1.0934	3.4174	7.0842	6.3010	2.7225	5.3595	6.1644	4.0851	2.1641	7.2509	2.4900	5.9718	7.2409	4.7924		4.3187	8.0374	6.7785	2.4881	8.3003
H22	3.4384	4.6363	3.9230	2.1626	4.9077	5.8991	3.4174	1.0934	6.3010	7.0842	5.3595	2.7225	4.0851	6.1644	2.1641	7.2509	5.9718	2.4900	4.7924	7.2409	4.3187		6.7785	8.0374	2.4881	8.3003
H23	4.6363	3.4384	5.8991	4.9077	2.1626	3.9230	7.0842	6.3010	1.0934	3.4174	6.1644	4.0851	2.7225	5.3595	7.2509	2.1641	7.2409	4.7924	2.4900	5.9718	8.0374	6.7785		4.3187	8.3003	2.4881
H24	4.6363	3.4384	4.9077	5.8991	3.9230	2.1626	6.3010	7.0842	3.4174	1.0934	4.0851	6.1644	5.3595	2.7225	7.2509	2.1641	4.7924	7.2409	5.9718	2.4900	6.7785	8.0374	4.3187		8.3003	2.4881
H25	3.9117	5.3387	3.4260	3.4260	6.1826	6.1826	2.1584	2.1584	7.5636	7.5636	4.6497	4.6497	5.8548	5.8548	1.0926	8.1579	4.8080	4.8080	6.7823	6.7823	2.4881	2.4881	8.3003	8.3003		9.2505
H26	5.3387	3.9117	6.1826	6.1826	3.4260	3.4260	7.5636	7.5636	2.1584	2.1584	5.8548	5.8548	4.6497	4.6497	8.1579	1.0926	6.7823	6.7823	4.8080	4.8080	8.3003	8.3003	2.4881	2.4881	9.2505

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.072		C1	C2	C6	120.072
C1	C3	C7	118.988		C1	C3	C11	118.582
C1	C4	C8	118.988		C1	C4	C12	118.582
C2	C1	C3	120.072		C2	C1	C4	120.072
C2	C5	C9	118.988		C2	C5	C13	118.582
C2	C6	C10	118.988		C2	C6	C14	118.582
C3	C1	C4	119.857		C3	C7	C15	120.783
C3	C7	H21	119.048		C3	C11	C14	121.346
C3	C11	H17	118.303		C4	C8	C15	120.783
C4	C8	H22	119.048		C4	C12	C13	121.346
C4	C12	H18	118.303		C5	C2	C6	119.857
C5	C9	C16	120.783		C5	C9	H23	119.048
C5	C13	C12	121.346		C5	C13	H19	118.303
C6	C10	C16	120.783		C6	C10	H24	119.048
C6	C14	C11	121.346		C6	C14	H20	118.303
C7	C3	C11	122.429		C7	C15	C8	120.601
C7	C15	H25	119.700		C8	C4	C12	122.429
C8	C15	H25	119.700		C9	C5	C13	122.429
C9	C16	C10	120.601		C9	C16	H26	119.700
C10	C6	C14	122.429		C10	C16	H26	119.700
C11	C14	H20	120.351		C12	C13	H19	120.351
C13	C12	H18	120.351		C14	C11	H17	120.351
C15	C7	H21	120.169		C15	C8	H22	120.169
C16	C9	H23	120.169		C16	C10	H24	120.169

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	-0.067
2	C	-0.067
3	C	-0.016
4	C	-0.016
5	C	-0.016
6	C	-0.016
7	C	-0.069
8	C	-0.069
9	C	-0.069
10	C	-0.069
11	C	-0.049
12	C	-0.049
13	C	-0.049
14	C	-0.049
15	C	-0.078
16	C	-0.078
17	H	0.080
18	H	0.080
19	H	0.080
20	H	0.080
21	H	0.081
22	H	0.081
23	H	0.081
24	H	0.081
25	H	0.093
26	H	0.093

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -98.847 0.000 0.000 y 0.000 -79.764 0.000 z 0.000 0.000 -79.451

Traceless   x y z x -19.240 0.000 0.000 y 0.000 9.386 0.000 z 0.000 0.000 9.854

Polar 3z2-r2 19.708 x2-y2 -19.084 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	9.432	0.000	0.000
y	0.000	30.678	0.000
z	0.000	0.000	42.887

<r²> (average value of r²) Ų

<r2>	842.084
(<r2>)1/2	29.019