All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-611.708611
Energy at 298.15K	-611.719223
HF Energy	-611.708611
Nuclear repulsion energy	967.330942

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/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	3237	3118	0.00
2	Ag	3224	3106	0.00
3	Ag	3209	3091	0.00
4	Ag	1682	1621	0.00
5	Ag	1614	1555	0.00
6	Ag	1445	1392	0.00
7	Ag	1381	1330	0.00
8	Ag	1293	1246	0.00
9	Ag	1201	1157	0.00
10	Ag	1111	1071	0.00
11	Ag	840	809	0.00
12	Ag	603	581	0.00
13	Ag	425	410	0.00
14	Au	1018	981	0.00
15	Au	933	899	0.00
16	Au	706	680	0.00
17	Au	409	394	0.00
18	Au	156	150	0.00
19	B1g	947	912	0.00
20	B1g	831	800	0.00
21	B1g	536	516	0.00
22	B1g	255	245	0.00
23	B1u	3237	3118	38.39
24	B1u	3209	3091	0.06
25	B1u	3204	3086	0.51
26	B1u	1647	1587	16.69
27	B1u	1502	1446	0.76
28	B1u	1486	1431	14.25
29	B1u	1306	1258	6.34
30	B1u	1139	1097	6.38
31	B1u	1044	1005	0.39
32	B1u	855	824	3.85
33	B1u	726	699	0.09
34	B1u	520	501	2.48
35	B2g	1030	992	0.00
36	B2g	1011	974	0.00
37	B2g	858	827	0.00
38	B2g	797	768	0.00
39	B2g	607	585	0.00
40	B2g	517	498	0.00
41	B2g	265	255	0.00
42	B2u	3224	3106	38.64
43	B2u	3216	3098	10.01
44	B2u	1663	1602	8.27
45	B2u	1537	1481	5.35
46	B2u	1484	1430	2.32
47	B2u	1366	1316	8.43
48	B2u	1256	1209	0.52
49	B2u	1243	1198	12.07
50	B2u	1211	1167	2.44
51	B2u	995	959	0.06
52	B2u	573	552	2.54
53	B2u	369	355	1.53
54	B3g	3216	3098	0.00
55	B3g	3204	3086	0.00
56	B3g	1633	1573	0.00
57	B3g	1556	1499	0.00
58	B3g	1472	1418	0.00
59	B3g	1413	1361	0.00
60	B3g	1305	1257	0.00
61	B3g	1238	1193	0.00
62	B3g	1153	1111	0.00
63	B3g	771	743	0.00
64	B3g	523	504	0.00
65	B3g	476	459	0.00
66	B3u	1024	986	2.79
67	B3u	878	846	158.55
68	B3u	770	742	14.42
69	B3u	739	712	50.29
70	B3u	505	486	2.98
71	B3u	213	205	13.59
72	B3u	101	97	0.96

Unscaled Zero Point Vibrational Energy (zpe) 46171.6 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 44477.1 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/3-21G

A	B	C
0.03380	0.01860	0.01200

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

Geometric Data calculated at HSEh1PBE/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	1.425
C4	0.000	-1.233	1.425
C5	0.000	-1.233	-1.425
C6	0.000	1.233	-1.425
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	2.460	0.679
C12	0.000	-2.460	0.679
C13	0.000	-2.460	-0.679
C14	0.000	2.460	-0.679
C15	0.000	0.000	3.515
C16	0.000	0.000	-3.515
H17	0.000	3.395	1.231
H18	0.000	-3.395	1.231
H19	0.000	-3.395	-1.231
H20	0.000	3.395	-1.231
H21	0.000	2.148	3.371
H22	0.000	-2.148	3.371
H23	0.000	-2.148	-3.371
H24	0.000	2.148	-3.371
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		1.4233	1.4250	1.4250	2.4674	2.4674	2.4362	2.4362	3.7391	3.7391	2.4604	2.4604	2.8261	2.8261	2.8037	4.2269	3.4341	3.4341	3.9113	3.9113	3.4184	3.4184	4.6132	4.6132	3.8879	5.3111
C2	1.4233		2.4674	2.4674	1.4250	1.4250	3.7391	3.7391	2.4362	2.4362	2.8261	2.8261	2.4604	2.4604	4.2269	2.8037	3.9113	3.9113	3.4341	3.4341	4.6132	4.6132	3.4184	3.4184	5.3111	3.8879
C3	1.4250	2.4674		2.4666	3.7699	2.8509	1.4014	2.8157	4.9036	4.2522	1.4360	3.7681	4.2511	2.4362	2.4266	5.0924	2.1699	4.6319	5.3363	3.4249	2.1499	3.9008	5.8685	4.8830	3.4052	6.1499
C4	1.4250	2.4674	2.4666		2.8509	3.7699	2.8157	1.4014	4.2522	4.9036	3.7681	1.4360	2.4362	4.2511	2.4266	5.0924	4.6319	2.1699	3.4249	5.3363	3.9008	2.1499	4.8830	5.8685	3.4052	6.1499
C5	2.4674	1.4250	3.7699	2.8509		2.4666	4.9036	4.2522	1.4014	2.8157	4.2511	2.4362	1.4360	3.7681	5.0924	2.4266	5.3363	3.4249	2.1699	4.6319	5.8685	4.8830	2.1499	3.9008	6.1499	3.4052
C6	2.4674	1.4250	2.8509	3.7699	2.4666		4.2522	4.9036	2.8157	1.4014	2.4362	4.2511	3.7681	1.4360	5.0924	2.4266	3.4249	5.3363	4.6319	2.1699	4.8830	5.8685	3.9008	2.1499	6.1499	3.4052
C7	2.4362	3.7391	1.4014	2.8157	4.9036	4.2522		2.4180	6.1487	5.6533	2.4853	4.2514	5.0749	3.7225	1.3914	6.4561	2.7058	4.8721	6.1368	4.6092	1.0852	3.4005	7.0484	6.2685	2.1459	7.5239
C8	2.4362	3.7391	2.8157	1.4014	4.2522	4.9036	2.4180		5.6533	6.1487	4.2514	2.4853	3.7225	5.0749	1.3914	6.4561	4.8721	2.7058	4.6092	6.1368	3.4005	1.0852	6.2685	7.0484	2.1459	7.5239
C9	3.7391	2.4362	4.9036	4.2522	1.4014	2.8157	6.1487	5.6533		2.4180	5.0749	3.7225	2.4853	4.2514	6.4561	1.3914	6.1368	4.6092	2.7058	4.8721	7.0484	6.2685	1.0852	3.4005	7.5239	2.1459
C10	3.7391	2.4362	4.2522	4.9036	2.8157	1.4014	5.6533	6.1487	2.4180		3.7225	5.0749	4.2514	2.4853	6.4561	1.3914	4.6092	6.1368	4.8721	2.7058	6.2685	7.0484	3.4005	1.0852	7.5239	2.1459
C11	2.4604	2.8261	1.4360	3.7681	4.2511	2.4362	2.4853	4.2514	5.0749	3.7225		4.9204	5.1045	1.3585	3.7544	4.8628	1.0853	5.8807	6.1586	2.1269	2.7100	5.3366	6.1350	4.0625	4.6283	5.8239
C12	2.4604	2.8261	3.7681	1.4360	2.4362	4.2511	4.2514	2.4853	3.7225	5.0749	4.9204		1.3585	5.1045	3.7544	4.8628	5.8807	1.0853	2.1269	6.1586	5.3366	2.7100	4.0625	6.1350	4.6283	5.8239
C13	2.8261	2.4604	4.2511	2.4362	1.4360	3.7681	5.0749	3.7225	2.4853	4.2514	5.1045	1.3585		4.9204	4.8628	3.7544	6.1586	2.1269	1.0853	5.8807	6.1350	4.0625	2.7100	5.3366	5.8239	4.6283
C14	2.8261	2.4604	2.4362	4.2511	3.7681	1.4360	3.7225	5.0749	4.2514	2.4853	1.3585	5.1045	4.9204		4.8628	3.7544	2.1269	6.1586	5.8807	1.0853	4.0625	6.1350	5.3366	2.7100	5.8239	4.6283
C15	2.8037	4.2269	2.4266	2.4266	5.0924	5.0924	1.3914	1.3914	6.4561	6.4561	3.7544	3.7544	4.8628	4.8628		7.0306	4.0913	4.0913	5.8356	5.8356	2.1525	2.1525	7.2136	7.2136	1.0842	8.1148
C16	4.2269	2.8037	5.0924	5.0924	2.4266	2.4266	6.4561	6.4561	1.3914	1.3914	4.8628	4.8628	3.7544	3.7544	7.0306		5.8356	5.8356	4.0913	4.0913	7.2136	7.2136	2.1525	2.1525	8.1148	1.0842
H17	3.4341	3.9113	2.1699	4.6319	5.3363	3.4249	2.7058	4.8721	6.1368	4.6092	1.0853	5.8807	6.1586	2.1269	4.0913	5.8356		6.7891	7.2220	2.4629	2.4765	5.9409	7.2042	4.7686	4.7819	6.7471
H18	3.4341	3.9113	4.6319	2.1699	3.4249	5.3363	4.8721	2.7058	4.6092	6.1368	5.8807	1.0853	2.1269	6.1586	4.0913	5.8356	6.7891		2.4629	7.2220	5.9409	2.4765	4.7686	7.2042	4.7819	6.7471
H19	3.9113	3.4341	5.3363	3.4249	2.1699	4.6319	6.1368	4.6092	2.7058	4.8721	6.1586	2.1269	1.0853	5.8807	5.8356	4.0913	7.2220	2.4629		6.7891	7.2042	4.7686	2.4765	5.9409	6.7471	4.7819
H20	3.9113	3.4341	3.4249	5.3363	4.6319	2.1699	4.6092	6.1368	4.8721	2.7058	2.1269	6.1586	5.8807	1.0853	5.8356	4.0913	2.4629	7.2220	6.7891		4.7686	7.2042	5.9409	2.4765	6.7471	4.7819
H21	3.4184	4.6132	2.1499	3.9008	5.8685	4.8830	1.0852	3.4005	7.0484	6.2685	2.7100	5.3366	6.1350	4.0625	2.1525	7.2136	2.4765	5.9409	7.2042	4.7686		4.2953	7.9943	6.7424	2.4741	8.2550
H22	3.4184	4.6132	3.9008	2.1499	4.8830	5.8685	3.4005	1.0852	6.2685	7.0484	5.3366	2.7100	4.0625	6.1350	2.1525	7.2136	5.9409	2.4765	4.7686	7.2042	4.2953		6.7424	7.9943	2.4741	8.2550
H23	4.6132	3.4184	5.8685	4.8830	2.1499	3.9008	7.0484	6.2685	1.0852	3.4005	6.1350	4.0625	2.7100	5.3366	7.2136	2.1525	7.2042	4.7686	2.4765	5.9409	7.9943	6.7424		4.2953	8.2550	2.4741
H24	4.6132	3.4184	4.8830	5.8685	3.9008	2.1499	6.2685	7.0484	3.4005	1.0852	4.0625	6.1350	5.3366	2.7100	7.2136	2.1525	4.7686	7.2042	5.9409	2.4765	6.7424	7.9943	4.2953		8.2550	2.4741
H25	3.8879	5.3111	3.4052	3.4052	6.1499	6.1499	2.1459	2.1459	7.5239	7.5239	4.6283	4.6283	5.8239	5.8239	1.0842	8.1148	4.7819	4.7819	6.7471	6.7471	2.4741	2.4741	8.2550	8.2550		9.1990
H26	5.3111	3.8879	6.1499	6.1499	3.4052	3.4052	7.5239	7.5239	2.1459	2.1459	5.8239	5.8239	4.6283	4.6283	8.1148	1.0842	6.7471	6.7471	4.7819	4.7819	8.2550	8.2550	2.4741	2.4741	9.1990

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.062		C1	C2	C6	120.062
C1	C3	C7	119.069		C1	C3	C11	118.629
C1	C4	C8	119.069		C1	C4	C12	118.629
C2	C1	C3	120.062		C2	C1	C4	120.062
C2	C5	C9	119.069		C2	C5	C13	118.629
C2	C6	C10	119.069		C2	C6	C14	118.629
C3	C1	C4	119.875		C3	C7	C15	120.659
C3	C7	H21	119.126		C3	C11	C14	121.309
C3	C11	H17	118.106		C4	C8	C15	120.659
C4	C8	H22	119.126		C4	C12	C13	121.309
C4	C12	H18	118.106		C5	C2	C6	119.875
C5	C9	C16	120.659		C5	C9	H23	119.126
C5	C13	C12	121.309		C5	C13	H19	118.106
C6	C10	C16	120.659		C6	C10	H24	119.126
C6	C14	C11	121.309		C6	C14	H20	118.106
C7	C3	C11	122.302		C7	C15	C8	120.668
C7	C15	H25	119.666		C8	C4	C12	122.302
C8	C15	H25	119.666		C9	C5	C13	122.302
C9	C16	C10	120.668		C9	C16	H26	119.666
C10	C6	C14	122.302		C10	C16	H26	119.666
C11	C14	H20	120.584		C12	C13	H19	120.584
C13	C12	H18	120.584		C14	C11	H17	120.584
C15	C7	H21	120.214		C15	C8	H22	120.214
C16	C9	H23	120.214		C16	C10	H24	120.214

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.015
2	C	-0.015
3	C	-0.023
4	C	-0.023
5	C	-0.023
6	C	-0.023
7	C	-0.212
8	C	-0.212
9	C	-0.212
10	C	-0.212
11	C	-0.198
12	C	-0.198
13	C	-0.198
14	C	-0.198
15	C	-0.212
16	C	-0.212
17	H	0.219
18	H	0.219
19	H	0.219
20	H	0.219
21	H	0.217
22	H	0.217
23	H	0.217
24	H	0.217
25	H	0.222
26	H	0.222

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -101.266 0.000 0.000 y 0.000 -76.846 0.000 z 0.000 0.000 -76.376

Traceless   x y z x -24.655 0.000 0.000 y 0.000 11.975 0.000 z 0.000 0.000 12.680

Polar 3z2-r2 25.359 x2-y2 -24.420 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	5.350	0.000	0.000
y	0.000	26.890	0.000
z	0.000	0.000	38.159

<r²> (average value of r²) Ų

<r2>	834.170
(<r2>)1/2	28.882