All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-614.966164
Energy at 298.15K	-614.976819
HF Energy	-614.966164
Nuclear repulsion energy	966.192517

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 HSEh1PBE/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	3246	3105	0.00
2	Ag	3234	3094	0.00
3	Ag	3215	3076	0.00
4	Ag	1718	1643	0.00
5	Ag	1636	1565	0.00
6	Ag	1482	1417	0.00
7	Ag	1393	1332	0.00
8	Ag	1310	1254	0.00
9	Ag	1199	1147	0.00
10	Ag	1119	1071	0.00
11	Ag	837	801	0.00
12	Ag	609	582	0.00
13	Ag	423	405	0.00
14	Au	1020	976	0.00
15	Au	938	897	0.00
16	Au	709	678	0.00
17	Au	412	394	0.00
18	Au	158	151	0.00
19	B1g	955	913	0.00
20	B1g	843	806	0.00
21	B1g	551	527	0.00
22	B1g	257	246	0.00
23	B1u	3246	3105	73.57
24	B1u	3215	3076	0.00
25	B1u	3211	3072	2.36
26	B1u	1680	1607	13.54
27	B1u	1522	1456	1.89
28	B1u	1498	1433	11.94
29	B1u	1309	1252	5.79
30	B1u	1144	1095	7.16
31	B1u	1040	995	0.68
32	B1u	855	818	3.39
33	B1u	724	692	0.08
34	B1u	518	496	2.46
35	B2g	1034	989	0.00
36	B2g	1011	967	0.00
37	B2g	859	822	0.00
38	B2g	806	771	0.00
39	B2g	603	577	0.00
40	B2g	528	505	0.00
41	B2g	271	259	0.00
42	B2u	3233	3093	68.72
43	B2u	3223	3083	25.23
44	B2u	1688	1615	5.17
45	B2u	1563	1495	2.75
46	B2u	1503	1438	3.28
47	B2u	1405	1344	6.34
48	B2u	1272	1216	0.55
49	B2u	1240	1186	14.63
50	B2u	1213	1160	1.82
51	B2u	1006	962	0.02
52	B2u	570	545	2.45
53	B2u	367	351	1.42
54	B3g	3224	3084	0.00
55	B3g	3211	3072	0.00
56	B3g	1672	1599	0.00
57	B3g	1575	1507	0.00
58	B3g	1477	1412	0.00
59	B3g	1458	1395	0.00
60	B3g	1302	1245	0.00
61	B3g	1235	1182	0.00
62	B3g	1160	1109	0.00
63	B3g	770	736	0.00
64	B3g	521	499	0.00
65	B3g	474	453	0.00
66	B3u	1023	979	4.02
67	B3u	891	852	154.81
68	B3u	781	748	11.47
69	B3u	741	709	39.18
70	B3u	512	490	1.75
71	B3u	221	211	9.64
72	B3u	103	98	0.57

Unscaled Zero Point Vibrational Energy (zpe) 46482.4 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 44465.1 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 HSEh1PBE/6-31G

A	B	C
0.03375	0.01854	0.01197

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

Geometric Data calculated at HSEh1PBE/6-31G

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	1.235	1.427
C4	0.000	-1.235	1.427
C5	0.000	-1.235	-1.427
C6	0.000	1.235	-1.427
C7	0.000	1.210	2.831
C8	0.000	-1.210	2.831
C9	0.000	-1.210	-2.831
C10	0.000	1.210	-2.831
C11	0.000	2.461	0.681
C12	0.000	-2.461	0.681
C13	0.000	-2.461	-0.681
C14	0.000	2.461	-0.681
C15	0.000	0.000	3.522
C16	0.000	0.000	-3.522
H17	0.000	3.397	1.232
H18	0.000	-3.397	1.232
H19	0.000	-3.397	-1.232
H20	0.000	3.397	-1.232
H21	0.000	2.149	3.376
H22	0.000	-2.149	3.376
H23	0.000	-2.149	-3.376
H24	0.000	2.149	-3.376
H25	0.000	0.000	4.607
H26	0.000	0.000	-4.607

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		1.4247	1.4269	1.4269	2.4704	2.4704	2.4396	2.4396	3.7439	3.7439	2.4616	2.4616	2.8284	2.8284	2.8093	4.2340	3.4369	3.4369	3.9143	3.9143	3.4225	3.4225	4.6186	4.6186	3.8942	5.3189
C2	1.4247		2.4704	2.4704	1.4269	1.4269	3.7439	3.7439	2.4396	2.4396	2.8284	2.8284	2.4616	2.4616	4.2340	2.8093	3.9143	3.9143	3.4369	3.4369	4.6186	4.6186	3.4225	3.4225	5.3189	3.8942
C3	1.4269	2.4704		2.4697	3.7746	2.8546	1.4036	2.8191	4.9100	4.2580	1.4357	3.7708	4.2553	2.4392	2.4313	5.1007	2.1714	4.6363	5.3411	3.4274	2.1524	3.9050	5.8755	4.8893	3.4107	6.1589
C4	1.4269	2.4704	2.4697		2.8546	3.7746	2.8191	1.4036	4.2580	4.9100	3.7708	1.4357	2.4392	4.2553	2.4313	5.1007	4.6363	2.1714	3.4274	5.3411	3.9050	2.1524	4.8893	5.8755	3.4107	6.1589
C5	2.4704	1.4269	3.7746	2.8546		2.4697	4.9100	4.2580	1.4036	2.8191	4.2553	2.4392	1.4357	3.7708	5.1007	2.4313	5.3411	3.4274	2.1714	4.6363	5.8755	4.8893	2.1524	3.9050	6.1589	3.4107
C6	2.4704	1.4269	2.8546	3.7746	2.4697		4.2580	4.9100	2.8191	1.4036	2.4392	4.2553	3.7708	1.4357	5.1007	2.4313	3.4274	5.3411	4.6363	2.1714	4.8893	5.8755	3.9050	2.1524	6.1589	3.4107
C7	2.4396	3.7439	1.4036	2.8191	4.9100	4.2580		2.4203	6.1569	5.6613	2.4872	4.2545	5.0806	3.7280	1.3935	6.4665	2.7093	4.8771	6.1427	4.6138	1.0859	3.4034	7.0573	6.2770	2.1490	7.5350
C8	2.4396	3.7439	2.8191	1.4036	4.2580	4.9100	2.4203		5.6613	6.1569	4.2545	2.4872	3.7280	5.0806	1.3935	6.4665	4.8771	2.7093	4.6138	6.1427	3.4034	1.0859	6.2770	7.0573	2.1490	7.5350
C9	3.7439	2.4396	4.9100	4.2580	1.4036	2.8191	6.1569	5.6613		2.4203	5.0806	3.7280	2.4872	4.2545	6.4665	1.3935	6.1427	4.6138	2.7093	4.8771	7.0573	6.2770	1.0859	3.4034	7.5350	2.1490
C10	3.7439	2.4396	4.2580	4.9100	2.8191	1.4036	5.6613	6.1569	2.4203		3.7280	5.0806	4.2545	2.4872	6.4665	1.3935	4.6138	6.1427	4.8771	2.7093	6.2770	7.0573	3.4034	1.0859	7.5350	2.1490
C11	2.4616	2.8284	1.4357	3.7708	4.2553	2.4392	2.4872	4.2545	5.0806	3.7280		4.9227	5.1078	1.3623	3.7586	4.8705	1.0859	5.8846	6.1631	2.1296	2.7126	5.3403	6.1414	4.0688	4.6333	5.8325
C12	2.4616	2.8284	3.7708	1.4357	2.4392	4.2553	4.2545	2.4872	3.7280	5.0806	4.9227		1.3623	5.1078	3.7586	4.8705	5.8846	1.0859	2.1296	6.1631	5.3403	2.7126	4.0688	6.1414	4.6333	5.8325
C13	2.8284	2.4616	4.2553	2.4392	1.4357	3.7708	5.0806	3.7280	2.4872	4.2545	5.1078	1.3623		4.9227	4.8705	3.7586	6.1631	2.1296	1.0859	5.8846	6.1414	4.0688	2.7126	5.3403	5.8325	4.6333
C14	2.8284	2.4616	2.4392	4.2553	3.7708	1.4357	3.7280	5.0806	4.2545	2.4872	1.3623	5.1078	4.9227		4.8705	3.7586	2.1296	6.1631	5.8846	1.0859	4.0688	6.1414	5.3403	2.7126	5.8325	4.6333
C15	2.8093	4.2340	2.4313	2.4313	5.1007	5.1007	1.3935	1.3935	6.4665	6.4665	3.7586	3.7586	4.8705	4.8705		7.0433	4.0970	4.0970	5.8427	5.8427	2.1543	2.1543	7.2245	7.2245	1.0849	8.1282
C16	4.2340	2.8093	5.1007	5.1007	2.4313	2.4313	6.4665	6.4665	1.3935	1.3935	4.8705	4.8705	3.7586	3.7586	7.0433		5.8427	5.8427	4.0970	4.0970	7.2245	7.2245	2.1543	2.1543	8.1282	1.0849
H17	3.4369	3.9143	2.1714	4.6363	5.3411	3.4274	2.7093	4.8771	6.1427	4.6138	1.0859	5.8846	6.1631	2.1296	4.0970	5.8427		6.7947	7.2275	2.4635	2.4808	5.9466	7.2107	4.7735	4.7887	6.7549
H18	3.4369	3.9143	4.6363	2.1714	3.4274	5.3411	4.8771	2.7093	4.6138	6.1427	5.8846	1.0859	2.1296	6.1631	4.0970	5.8427	6.7947		2.4635	7.2275	5.9466	2.4808	4.7735	7.2107	4.7887	6.7549
H19	3.9143	3.4369	5.3411	3.4274	2.1714	4.6363	6.1427	4.6138	2.7093	4.8771	6.1631	2.1296	1.0859	5.8846	5.8427	4.0970	7.2275	2.4635		6.7947	7.2107	4.7735	2.4808	5.9466	6.7549	4.7887
H20	3.9143	3.4369	3.4274	5.3411	4.6363	2.1714	4.6138	6.1427	4.8771	2.7093	2.1296	6.1631	5.8846	1.0859	5.8427	4.0970	2.4635	7.2275	6.7947		4.7735	7.2107	5.9466	2.4808	6.7549	4.7887
H21	3.4225	4.6186	2.1524	3.9050	5.8755	4.8893	1.0859	3.4034	7.0573	6.2770	2.7126	5.3403	6.1414	4.0688	2.1543	7.2245	2.4808	5.9466	7.2107	4.7735		4.2986	8.0038	6.7514	2.4768	8.2666
H22	3.4225	4.6186	3.9050	2.1524	4.8893	5.8755	3.4034	1.0859	6.2770	7.0573	5.3403	2.7126	4.0688	6.1414	2.1543	7.2245	5.9466	2.4808	4.7735	7.2107	4.2986		6.7514	8.0038	2.4768	8.2666
H23	4.6186	3.4225	5.8755	4.8893	2.1524	3.9050	7.0573	6.2770	1.0859	3.4034	6.1414	4.0688	2.7126	5.3403	7.2245	2.1543	7.2107	4.7735	2.4808	5.9466	8.0038	6.7514		4.2986	8.2666	2.4768
H24	4.6186	3.4225	4.8893	5.8755	3.9050	2.1524	6.2770	7.0573	3.4034	1.0859	4.0688	6.1414	5.3403	2.7126	7.2245	2.1543	4.7735	7.2107	5.9466	2.4808	6.7514	8.0038	4.2986		8.2666	2.4768
H25	3.8942	5.3189	3.4107	3.4107	6.1589	6.1589	2.1490	2.1490	7.5350	7.5350	4.6333	4.6333	5.8325	5.8325	1.0849	8.1282	4.7887	4.7887	6.7549	6.7549	2.4768	2.4768	8.2666	8.2666		9.2131
H26	5.3189	3.8942	6.1589	6.1589	3.4107	3.4107	7.5350	7.5350	2.1490	2.1490	5.8325	5.8325	4.6333	4.6333	8.1282	1.0849	6.7549	6.7549	4.7887	4.7887	8.2666	8.2666	2.4768	2.4768	9.2131

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.071		C1	C2	C6	120.071
C1	C3	C7	119.062		C1	C3	C11	118.615
C1	C4	C8	119.062		C1	C4	C12	118.615
C2	C1	C3	120.071		C2	C1	C4	120.071
C2	C5	C9	119.062		C2	C5	C13	118.615
C2	C6	C10	119.062		C2	C6	C14	118.615
C3	C1	C4	119.859		C3	C7	C15	120.735
C3	C7	H21	119.121		C3	C11	C14	121.314
C3	C11	H17	118.219		C4	C8	C15	120.735
C4	C8	H22	119.121		C4	C12	C13	121.314
C4	C12	H18	118.219		C5	C2	C6	119.859
C5	C9	C16	120.735		C5	C9	H23	119.121
C5	C13	C12	121.314		C5	C13	H19	118.219
C6	C10	C16	120.735		C6	C10	H24	119.121
C6	C14	C11	121.314		C6	C14	H20	118.219
C7	C3	C11	122.322		C7	C15	C8	120.546
C7	C15	H25	119.727		C8	C4	C12	122.322
C8	C15	H25	119.727		C9	C5	C13	122.322
C9	C16	C10	120.546		C9	C16	H26	119.727
C10	C6	C14	122.322		C10	C16	H26	119.727
C11	C14	H20	120.467		C12	C13	H19	120.467
C13	C12	H18	120.467		C14	C11	H17	120.467
C15	C7	H21	120.144		C15	C8	H22	120.144
C16	C9	H23	120.144		C16	C10	H24	120.144

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.051
2	C	-0.051
3	C	0.056
4	C	0.056
5	C	0.056
6	C	0.056
7	C	-0.203
8	C	-0.203
9	C	-0.203
10	C	-0.203
11	C	-0.167
12	C	-0.167
13	C	-0.167
14	C	-0.167
15	C	-0.160
16	C	-0.160
17	H	0.170
18	H	0.170
19	H	0.170
20	H	0.170
21	H	0.168
22	H	0.168
23	H	0.168
24	H	0.168
25	H	0.166
26	H	0.166

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -98.084 0.000 0.000 y 0.000 -78.381 0.000 z 0.000 0.000 -78.099

Traceless   x y z x -19.844 0.000 0.000 y 0.000 9.710 0.000 z 0.000 0.000 10.134

Polar 3z2-r2 20.268 x2-y2 -19.703 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	6.634	0.000	0.000
y	0.000	27.863	0.000
z	0.000	0.000	39.428

<r²> (average value of r²) Ų

<r2>	836.121
(<r2>)1/2	28.916