All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at PBE1PBE/3-21G*

	hartrees
Energy at 0K	-611.658109
Energy at 298.15K	-611.668663
HF Energy	-611.658109
Nuclear repulsion energy	966.994282

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/3-21G*

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	3236	3106	0.00
2	Ag	3224	3094	0.00
3	Ag	3208	3079	0.00
4	Ag	1684	1617	0.00
5	Ag	1614	1549	0.00
6	Ag	1446	1388	0.00
7	Ag	1380	1324	0.00
8	Ag	1292	1240	0.00
9	Ag	1200	1152	0.00
10	Ag	1111	1066	0.00
11	Ag	838	805	0.00
12	Ag	603	578	0.00
13	Ag	425	408	0.00
14	Au	1018	978	0.00
15	Au	934	896	0.00
16	Au	705	677	0.00
17	Au	408	391	0.00
18	Au	155	149	0.00
19	B1g	947	909	0.00
20	B1g	830	797	0.00
21	B1g	534	513	0.00
22	B1g	254	244	0.00
23	B1u	3236	3106	36.70
24	B1u	3208	3079	0.09
25	B1u	3203	3074	0.44
26	B1u	1648	1581	16.55
27	B1u	1500	1439	0.78
28	B1u	1485	1426	14.28
29	B1u	1305	1252	6.30
30	B1u	1138	1092	6.54
31	B1u	1043	1001	0.41
32	B1u	854	819	4.02
33	B1u	725	696	0.10
34	B1u	518	498	2.42
35	B2g	1030	989	0.00
36	B2g	1012	971	0.00
37	B2g	858	823	0.00
38	B2g	797	765	0.00
39	B2g	607	582	0.00
40	B2g	517	496	0.00
41	B2g	264	254	0.00
42	B2u	3224	3094	37.15
43	B2u	3215	3086	9.85
44	B2u	1663	1596	7.95
45	B2u	1538	1476	5.22
46	B2u	1484	1425	2.54
47	B2u	1363	1309	8.42
48	B2u	1254	1203	0.44
49	B2u	1243	1193	12.33
50	B2u	1209	1161	2.42
51	B2u	994	954	0.06
52	B2u	572	549	2.55
53	B2u	368	353	1.52
54	B3g	3215	3086	0.00
55	B3g	3203	3074	0.00
56	B3g	1634	1568	0.00
57	B3g	1555	1493	0.00
58	B3g	1470	1411	0.00
59	B3g	1412	1356	0.00
60	B3g	1304	1251	0.00
61	B3g	1237	1187	0.00
62	B3g	1151	1105	0.00
63	B3g	770	739	0.00
64	B3g	522	501	0.00
65	B3g	475	456	0.00
66	B3u	1024	983	2.75
67	B3u	878	843	160.79
68	B3u	770	739	14.77
69	B3u	738	709	50.81
70	B3u	503	483	3.08
71	B3u	212	204	14.00
72	B3u	101	97	0.97

Unscaled Zero Point Vibrational Energy (zpe) 46146.1 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 44291.0 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/3-21G*

A	B	C
0.03377	0.01858	0.01199

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.712
C2	0.000	0.000	-0.712
C3	0.000	1.233	1.426
C4	0.000	-1.233	1.426
C5	0.000	-1.233	-1.426
C6	0.000	1.233	-1.426
C7	0.000	1.209	2.827
C8	0.000	-1.209	2.827
C9	0.000	-1.209	-2.827
C10	0.000	1.209	-2.827
C11	0.000	2.461	0.679
C12	0.000	-2.461	0.679
C13	0.000	-2.461	-0.679
C14	0.000	2.461	-0.679
C15	0.000	0.000	3.517
C16	0.000	0.000	-3.517
H17	0.000	3.396	1.232
H18	0.000	-3.396	1.232
H19	0.000	-3.396	-1.232
H20	0.000	3.396	-1.232
H21	0.000	2.148	3.372
H22	0.000	-2.148	3.372
H23	0.000	-2.148	-3.372
H24	0.000	2.148	-3.372
H25	0.000	0.000	4.601
H26	0.000	0.000	-4.601

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		1.4243	1.4250	1.4250	2.4683	2.4683	2.4366	2.4366	3.7405	3.7405	2.4617	2.4617	2.8275	2.8275	2.8044	4.2287	3.4354	3.4354	3.9130	3.9130	3.4191	3.4191	4.6147	4.6147	3.8890	5.3133
C2	1.4243		2.4683	2.4683	1.4250	1.4250	3.7405	3.7405	2.4366	2.4366	2.8275	2.8275	2.4617	2.4617	4.2287	2.8044	3.9130	3.9130	3.4354	3.4354	4.6147	4.6147	3.4191	3.4191	5.3133	3.8890
C3	1.4250	2.4683		2.4667	3.7706	2.8519	1.4017	2.8162	4.9049	4.2535	1.4373	3.7695	4.2525	2.4372	2.4273	5.0940	2.1712	4.6332	5.3380	3.4265	2.1504	3.9017	5.8699	4.8844	3.4063	6.1519
C4	1.4250	2.4683	2.4667		2.8519	3.7706	2.8162	1.4017	4.2535	4.9049	3.7695	1.4373	2.4372	4.2525	2.4273	5.0940	4.6332	2.1712	3.4265	5.3380	3.9017	2.1504	4.8844	5.8699	3.4063	6.1519
C5	2.4683	1.4250	3.7706	2.8519		2.4667	4.9049	4.2535	1.4017	2.8162	4.2525	2.4372	1.4373	3.7695	5.0940	2.4273	5.3380	3.4265	2.1712	4.6332	5.8699	4.8844	2.1504	3.9017	6.1519	3.4063
C6	2.4683	1.4250	2.8519	3.7706	2.4667		4.2535	4.9049	2.8162	1.4017	2.4372	4.2525	3.7695	1.4373	5.0940	2.4273	3.4265	5.3380	4.6332	2.1712	4.8844	5.8699	3.9017	2.1504	6.1519	3.4063
C7	2.4366	3.7405	1.4017	2.8162	4.9049	4.2535		2.4188	6.1505	5.6550	2.4865	4.2532	5.0766	3.7235	1.3919	6.4583	2.7067	4.8738	6.1390	4.6109	1.0855	3.4017	7.0504	6.2701	2.1467	7.5264
C8	2.4366	3.7405	2.8162	1.4017	4.2535	4.9049	2.4188		5.6550	6.1505	4.2532	2.4865	3.7235	5.0766	1.3919	6.4583	4.8738	2.7067	4.6109	6.1390	3.4017	1.0855	6.2701	7.0504	2.1467	7.5264
C9	3.7405	2.4366	4.9049	4.2535	1.4017	2.8162	6.1505	5.6550		2.4188	5.0766	3.7235	2.4865	4.2532	6.4583	1.3919	6.1390	4.6109	2.7067	4.8738	7.0504	6.2701	1.0855	3.4017	7.5264	2.1467
C10	3.7405	2.4366	4.2535	4.9049	2.8162	1.4017	5.6550	6.1505	2.4188		3.7235	5.0766	4.2532	2.4865	6.4583	1.3919	4.6109	6.1390	4.8738	2.7067	6.2701	7.0504	3.4017	1.0855	7.5264	2.1467
C11	2.4617	2.8275	1.4373	3.7695	4.2525	2.4372	2.4865	4.2532	5.0766	3.7235		4.9229	5.1069	1.3585	3.7562	4.8645	1.0856	5.8833	6.1613	2.1274	2.7108	5.3387	6.1371	4.0633	4.6303	5.8259
C12	2.4617	2.8275	3.7695	1.4373	2.4372	4.2525	4.2532	2.4865	3.7235	5.0766	4.9229		1.3585	5.1069	3.7562	4.8645	5.8833	1.0856	2.1274	6.1613	5.3387	2.7108	4.0633	6.1371	4.6303	5.8259
C13	2.8275	2.4617	4.2525	2.4372	1.4373	3.7695	5.0766	3.7235	2.4865	4.2532	5.1069	1.3585		4.9229	4.8645	3.7562	6.1613	2.1274	1.0856	5.8833	6.1371	4.0633	2.7108	5.3387	5.8259	4.6303
C14	2.8275	2.4617	2.4372	4.2525	3.7695	1.4373	3.7235	5.0766	4.2532	2.4865	1.3585	5.1069	4.9229		4.8645	3.7562	2.1274	6.1613	5.8833	1.0856	4.0633	6.1371	5.3387	2.7108	5.8259	4.6303
C15	2.8044	4.2287	2.4273	2.4273	5.0940	5.0940	1.3919	1.3919	6.4583	6.4583	3.7562	3.7562	4.8645	4.8645		7.0331	4.0928	4.0928	5.8378	5.8378	2.1533	2.1533	7.2158	7.2158	1.0846	8.1177
C16	4.2287	2.8044	5.0940	5.0940	2.4273	2.4273	6.4583	6.4583	1.3919	1.3919	4.8645	4.8645	3.7562	3.7562	7.0331		5.8378	5.8378	4.0928	4.0928	7.2158	7.2158	2.1533	2.1533	8.1177	1.0846
H17	3.4354	3.9130	2.1712	4.6332	5.3380	3.4265	2.7067	4.8738	6.1390	4.6109	1.0856	5.8833	6.1613	2.1274	4.0928	5.8378		6.7917	7.2248	2.4640	2.4770	5.9429	7.2066	4.7700	4.7836	6.7496
H18	3.4354	3.9130	4.6332	2.1712	3.4265	5.3380	4.8738	2.7067	4.6109	6.1390	5.8833	1.0856	2.1274	6.1613	4.0928	5.8378	6.7917		2.4640	7.2248	5.9429	2.4770	4.7700	7.2066	4.7836	6.7496
H19	3.9130	3.4354	5.3380	3.4265	2.1712	4.6332	6.1390	4.6109	2.7067	4.8738	6.1613	2.1274	1.0856	5.8833	5.8378	4.0928	7.2248	2.4640		6.7917	7.2066	4.7700	2.4770	5.9429	6.7496	4.7836
H20	3.9130	3.4354	3.4265	5.3380	4.6332	2.1712	4.6109	6.1390	4.8738	2.7067	2.1274	6.1613	5.8833	1.0856	5.8378	4.0928	2.4640	7.2248	6.7917		4.7700	7.2066	5.9429	2.4770	6.7496	4.7836
H21	3.4191	4.6147	2.1504	3.9017	5.8699	4.8844	1.0855	3.4017	7.0504	6.2701	2.7108	5.3387	6.1371	4.0633	2.1533	7.2158	2.4770	5.9429	7.2066	4.7700		4.2969	7.9965	6.7439	2.4752	8.2575
H22	3.4191	4.6147	3.9017	2.1504	4.8844	5.8699	3.4017	1.0855	6.2701	7.0504	5.3387	2.7108	4.0633	6.1371	2.1533	7.2158	5.9429	2.4770	4.7700	7.2066	4.2969		6.7439	7.9965	2.4752	8.2575
H23	4.6147	3.4191	5.8699	4.8844	2.1504	3.9017	7.0504	6.2701	1.0855	3.4017	6.1371	4.0633	2.7108	5.3387	7.2158	2.1533	7.2066	4.7700	2.4770	5.9429	7.9965	6.7439		4.2969	8.2575	2.4752
H24	4.6147	3.4191	4.8844	5.8699	3.9017	2.1504	6.2701	7.0504	3.4017	1.0855	4.0633	6.1371	5.3387	2.7108	7.2158	2.1533	4.7700	7.2066	5.9429	2.4770	6.7439	7.9965	4.2969		8.2575	2.4752
H25	3.8890	5.3133	3.4063	3.4063	6.1519	6.1519	2.1467	2.1467	7.5264	7.5264	4.6303	4.6303	5.8259	5.8259	1.0846	8.1177	4.7836	4.7836	6.7496	6.7496	2.4752	2.4752	8.2575	8.2575		9.2022
H26	5.3133	3.8890	6.1519	6.1519	3.4063	3.4063	7.5264	7.5264	2.1467	2.1467	5.8259	5.8259	4.6303	4.6303	8.1177	1.0846	6.7496	6.7496	4.7836	4.7836	8.2575	8.2575	2.4752	2.4752	9.2022

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.060		C1	C2	C6	120.060
C1	C3	C7	119.080		C1	C3	C11	118.641
C1	C4	C8	119.080		C1	C4	C12	118.641
C2	C1	C3	120.060		C2	C1	C4	120.060
C2	C5	C9	119.080		C2	C5	C13	118.641
C2	C6	C10	119.080		C2	C6	C14	118.641
C3	C1	C4	119.880		C3	C7	C15	120.653
C3	C7	H21	119.126		C3	C11	C14	121.299
C3	C11	H17	118.093		C4	C8	C15	120.653
C4	C8	H22	119.126		C4	C12	C13	121.299
C4	C12	H18	118.093		C5	C2	C6	119.880
C5	C9	C16	120.653		C5	C9	H23	119.126
C5	C13	C12	121.299		C5	C13	H19	118.093
C6	C10	C16	120.653		C6	C10	H24	119.126
C6	C14	C11	121.299		C6	C14	H20	118.093
C7	C3	C11	122.278		C7	C15	C8	120.653
C7	C15	H25	119.673		C8	C4	C12	122.278
C8	C15	H25	119.673		C9	C5	C13	122.278
C9	C16	C10	120.653		C9	C16	H26	119.673
C10	C6	C14	122.278		C10	C16	H26	119.673
C11	C14	H20	120.608		C12	C13	H19	120.608
C13	C12	H18	120.608		C14	C11	H17	120.608
C15	C7	H21	120.221		C15	C8	H22	120.221
C16	C9	H23	120.221		C16	C10	H24	120.221

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.015
2	C	-0.015
3	C	-0.028
4	C	-0.028
5	C	-0.028
6	C	-0.028
7	C	-0.212
8	C	-0.212
9	C	-0.212
10	C	-0.212
11	C	-0.199
12	C	-0.199
13	C	-0.199
14	C	-0.199
15	C	-0.215
16	C	-0.215
17	H	0.222
18	H	0.222
19	H	0.222
20	H	0.222
21	H	0.221
22	H	0.221
23	H	0.221
24	H	0.221
25	H	0.225
26	H	0.225

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -101.451 0.000 0.000 y 0.000 -76.727 0.000 z 0.000 0.000 -76.247

Traceless   x y z x -24.964 0.000 0.000 y 0.000 12.122 0.000 z 0.000 0.000 12.841

Polar 3z2-r2 25.682 x2-y2 -24.724 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	5.361	0.000	0.000
y	0.000	26.860	0.000
z	0.000	0.000	38.097

<r²> (average value of r²) Ų

<r2>	834.695
(<r2>)1/2	28.891