All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-615.289934
Energy at 298.15K	-615.300437
HF Energy	-615.289934
Nuclear repulsion energy	971.462473

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/cc-pVTZ

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	3208	3083	0.00
2	Ag	3197	3073	0.00
3	Ag	3182	3058	0.00
4	Ag	1695	1629	0.00
5	Ag	1615	1552	0.00
6	Ag	1453	1397	0.00
7	Ag	1366	1313	0.00
8	Ag	1279	1230	0.00
9	Ag	1167	1121	0.00
10	Ag	1100	1057	0.00
11	Ag	817	785	0.00
12	Ag	605	582	0.00
13	Ag	413	397	0.00
14	Au	993	954	0.00
15	Au	916	880	0.00
16	Au	701	674	0.00
17	Au	406	391	0.00
18	Au	153	147	0.00
19	B1g	929	893	0.00
20	B1g	824	792	0.00
21	B1g	542	521	0.00
22	B1g	252	242	0.00
23	B1u	3207	3083	48.94
24	B1u	3182	3058	0.01
25	B1u	3178	3054	2.01
26	B1u	1659	1594	13.34
27	B1u	1504	1445	3.62
28	B1u	1468	1411	7.59
29	B1u	1273	1224	3.12
30	B1u	1120	1076	7.73
31	B1u	1024	984	1.45
32	B1u	838	805	4.30
33	B1u	708	681	0.05
34	B1u	505	486	2.87
35	B2g	1000	961	0.00
36	B2g	986	948	0.00
37	B2g	884	850	0.00
38	B2g	793	762	0.00
39	B2g	596	573	0.00
40	B2g	520	500	0.00
41	B2g	264	254	0.00
42	B2u	3197	3073	53.65
43	B2u	3189	3065	15.78
44	B2u	1668	1603	3.33
45	B2u	1538	1478	2.69
46	B2u	1472	1415	4.09
47	B2u	1369	1316	5.32
48	B2u	1244	1196	0.10
49	B2u	1204	1158	15.18
50	B2u	1167	1121	0.42
51	B2u	992	953	0.00
52	B2u	552	530	2.47
53	B2u	359	345	1.61
54	B3g	3190	3066	0.00
55	B3g	3178	3054	0.00
56	B3g	1653	1588	0.00
57	B3g	1551	1491	0.00
58	B3g	1442	1386	0.00
59	B3g	1428	1372	0.00
60	B3g	1267	1218	0.00
61	B3g	1200	1154	0.00
62	B3g	1134	1090	0.00
63	B3g	751	722	0.00
64	B3g	507	487	0.00
65	B3g	463	445	0.00
66	B3u	993	954	1.27
67	B3u	872	839	95.11
68	B3u	763	733	15.21
69	B3u	737	709	45.23
70	B3u	504	485	1.94
71	B3u	214	206	9.71
72	B3u	99	95	0.60

Unscaled Zero Point Vibrational Energy (zpe) 45710.0 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 43931.9 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/cc-pVTZ

A	B	C
0.03412	0.01875	0.01210

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.709
C2	0.000	0.000	-0.709
C3	0.000	1.228	1.419
C4	0.000	-1.228	1.419
C5	0.000	-1.228	-1.419
C6	0.000	1.228	-1.419
C7	0.000	1.203	2.814
C8	0.000	-1.203	2.814
C9	0.000	-1.203	-2.814
C10	0.000	1.203	-2.814
C11	0.000	2.448	0.676
C12	0.000	-2.448	0.676
C13	0.000	-2.448	-0.676
C14	0.000	2.448	-0.676
C15	0.000	0.000	3.501
C16	0.000	0.000	-3.501
H17	0.000	3.383	1.225
H18	0.000	-3.383	1.225
H19	0.000	-3.383	-1.225
H20	0.000	3.383	-1.225
H21	0.000	2.141	3.358
H22	0.000	-2.141	3.358
H23	0.000	-2.141	-3.358
H24	0.000	2.141	-3.358
H25	0.000	0.000	4.584
H26	0.000	0.000	-4.584

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		1.4172	1.4184	1.4184	2.4566	2.4566	2.4253	2.4253	3.7228	3.7228	2.4485	2.4485	2.8129	2.8129	2.7926	4.2098	3.4226	3.4226	3.8969	3.8969	3.4064	3.4064	4.5959	4.5959	3.8756	5.2929
C2	1.4172		2.4566	2.4566	1.4184	1.4184	3.7228	3.7228	2.4253	2.4253	2.8129	2.8129	2.4485	2.4485	4.2098	2.7926	3.8969	3.8969	3.4226	3.4226	4.5959	4.5959	3.4064	3.4064	5.2929	3.8756
C3	1.4184	2.4566		2.4552	3.7530	2.8385	1.3954	2.8026	4.8818	4.2338	1.4289	3.7502	4.2313	2.4253	2.4169	5.0713	2.1646	4.6151	5.3153	3.4115	2.1433	3.8865	5.8455	4.8641	3.3947	6.1277
C4	1.4184	2.4566	2.4552		2.8385	3.7530	2.8026	1.3954	4.2338	4.8818	3.7502	1.4289	2.4253	4.2313	2.4169	5.0713	4.6151	2.1646	3.4115	5.3153	3.8865	2.1433	4.8641	5.8455	3.3947	6.1277
C5	2.4566	1.4184	3.7530	2.8385		2.4552	4.8818	4.2338	1.3954	2.8026	4.2313	2.4253	1.4289	3.7502	5.0713	2.4169	5.3153	3.4115	2.1646	4.6151	5.8455	4.8641	2.1433	3.8865	6.1277	3.3947
C6	2.4566	1.4184	2.8385	3.7530	2.4552		4.2338	4.8818	2.8026	1.3954	2.4253	4.2313	3.7502	1.4289	5.0713	2.4169	3.4115	5.3153	4.6151	2.1646	4.8641	5.8455	3.8865	2.1433	6.1277	3.3947
C7	2.4253	3.7228	1.3954	2.8026	4.8818	4.2338		2.4061	6.1216	5.6289	2.4742	4.2312	5.0516	3.7064	1.3852	6.4292	2.6984	4.8542	6.1115	4.5901	1.0839	3.3875	7.0202	6.2437	2.1400	7.4959
C8	2.4253	3.7228	2.8026	1.3954	4.2338	4.8818	2.4061		5.6289	6.1216	4.2312	2.4742	3.7064	5.0516	1.3852	6.4292	4.8542	2.6984	4.5901	6.1115	3.3875	1.0839	6.2437	7.0202	2.1400	7.4959
C9	3.7228	2.4253	4.8818	4.2338	1.3954	2.8026	6.1216	5.6289		2.4061	5.0516	3.7064	2.4742	4.2312	6.4292	1.3852	6.1115	4.5901	2.6984	4.8542	7.0202	6.2437	1.0839	3.3875	7.4959	2.1400
C10	3.7228	2.4253	4.2338	4.8818	2.8026	1.3954	5.6289	6.1216	2.4061		3.7064	5.0516	4.2312	2.4742	6.4292	1.3852	4.5901	6.1115	4.8542	2.6984	6.2437	7.0202	3.3875	1.0839	7.4959	2.1400
C11	2.4485	2.8129	1.4289	3.7502	4.2313	2.4253	2.4742	4.2312	5.0516	3.7064		4.8966	5.0800	1.3529	3.7381	4.8422	1.0840	5.8574	6.1338	2.1187	2.6996	5.3151	6.1104	4.0466	4.6114	5.8025
C12	2.4485	2.8129	3.7502	1.4289	2.4253	4.2313	4.2312	2.4742	3.7064	5.0516	4.8966		1.3529	5.0800	3.7381	4.8422	5.8574	1.0840	2.1187	6.1338	5.3151	2.6996	4.0466	6.1104	4.6114	5.8025
C13	2.8129	2.4485	4.2313	2.4253	1.4289	3.7502	5.0516	3.7064	2.4742	4.2312	5.0800	1.3529		4.8966	4.8422	3.7381	6.1338	2.1187	1.0840	5.8574	6.1104	4.0466	2.6996	5.3151	5.8025	4.6114
C14	2.8129	2.4485	2.4253	4.2313	3.7502	1.4289	3.7064	5.0516	4.2312	2.4742	1.3529	5.0800	4.8966		4.8422	3.7381	2.1187	6.1338	5.8574	1.0840	4.0466	6.1104	5.3151	2.6996	5.8025	4.6114
C15	2.7926	4.2098	2.4169	2.4169	5.0713	5.0713	1.3852	1.3852	6.4292	6.4292	3.7381	3.7381	4.8422	4.8422		7.0024	4.0780	4.0780	5.8122	5.8122	2.1453	2.1453	7.1858	7.1858	1.0831	8.0854
C16	4.2098	2.7926	5.0713	5.0713	2.4169	2.4169	6.4292	6.4292	1.3852	1.3852	4.8422	4.8422	3.7381	3.7381	7.0024		5.8122	5.8122	4.0780	4.0780	7.1858	7.1858	2.1453	2.1453	8.0854	1.0831
H17	3.4226	3.8969	2.1646	4.6151	5.3153	3.4115	2.6984	4.8542	6.1115	4.5901	1.0840	5.8574	6.1338	2.1187	4.0780	5.8122		6.7669	7.1966	2.4495	2.4693	5.9217	7.1777	4.7487	4.7680	6.7225
H18	3.4226	3.8969	4.6151	2.1646	3.4115	5.3153	4.8542	2.6984	4.5901	6.1115	5.8574	1.0840	2.1187	6.1338	4.0780	5.8122	6.7669		2.4495	7.1966	5.9217	2.4693	4.7487	7.1777	4.7680	6.7225
H19	3.8969	3.4226	5.3153	3.4115	2.1646	4.6151	6.1115	4.5901	2.6984	4.8542	6.1338	2.1187	1.0840	5.8574	5.8122	4.0780	7.1966	2.4495		6.7669	7.1777	4.7487	2.4693	5.9217	6.7225	4.7680
H20	3.8969	3.4226	3.4115	5.3153	4.6151	2.1646	4.5901	6.1115	4.8542	2.6984	2.1187	6.1338	5.8574	1.0840	5.8122	4.0780	2.4495	7.1966	6.7669		4.7487	7.1777	5.9217	2.4693	6.7225	4.7680
H21	3.4064	4.5959	2.1433	3.8865	5.8455	4.8641	1.0839	3.3875	7.0202	6.2437	2.6996	5.3151	6.1104	4.0466	2.1453	7.1858	2.4693	5.9217	7.1777	4.7487		4.2810	7.9651	6.7169	2.4667	8.2261
H22	3.4064	4.5959	3.8865	2.1433	4.8641	5.8455	3.3875	1.0839	6.2437	7.0202	5.3151	2.6996	4.0466	6.1104	2.1453	7.1858	5.9217	2.4693	4.7487	7.1777	4.2810		6.7169	7.9651	2.4667	8.2261
H23	4.5959	3.4064	5.8455	4.8641	2.1433	3.8865	7.0202	6.2437	1.0839	3.3875	6.1104	4.0466	2.6996	5.3151	7.1858	2.1453	7.1777	4.7487	2.4693	5.9217	7.9651	6.7169		4.2810	8.2261	2.4667
H24	4.5959	3.4064	4.8641	5.8455	3.8865	2.1433	6.2437	7.0202	3.3875	1.0839	4.0466	6.1104	5.3151	2.6996	7.1858	2.1453	4.7487	7.1777	5.9217	2.4693	6.7169	7.9651	4.2810		8.2261	2.4667
H25	3.8756	5.2929	3.3947	3.3947	6.1277	6.1277	2.1400	2.1400	7.4959	7.4959	4.6114	4.6114	5.8025	5.8025	1.0831	8.0854	4.7680	4.7680	6.7225	6.7225	2.4667	2.4667	8.2261	8.2261		9.1685
H26	5.2929	3.8756	6.1277	6.1277	3.3947	3.3947	7.4959	7.4959	2.1400	2.1400	5.8025	5.8025	4.6114	4.6114	8.0854	1.0831	6.7225	6.7225	4.7680	4.7680	8.2261	8.2261	2.4667	2.4667	9.1685

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.066		C1	C2	C6	120.066
C1	C3	C7	119.057		C1	C3	C11	118.614
C1	C4	C8	119.057		C1	C4	C12	118.614
C2	C1	C3	120.066		C2	C1	C4	120.066
C2	C5	C9	119.057		C2	C5	C13	118.614
C2	C6	C10	119.057		C2	C6	C14	118.614
C3	C1	C4	119.869		C3	C7	C15	120.728
C3	C7	H21	119.115		C3	C11	C14	121.321
C3	C11	H17	118.297		C4	C8	C15	120.728
C4	C8	H22	119.115		C4	C12	C13	121.321
C4	C12	H18	118.297		C5	C2	C6	119.869
C5	C9	C16	120.728		C5	C9	H23	119.115
C5	C13	C12	121.321		C5	C13	H19	118.297
C6	C10	C16	120.728		C6	C10	H24	119.115
C6	C14	C11	121.321		C6	C14	H20	118.297
C7	C3	C11	122.329		C7	C15	C8	120.561
C7	C15	H25	119.720		C8	C4	C12	122.329
C8	C15	H25	119.720		C9	C5	C13	122.329
C9	C16	C10	120.561		C9	C16	H26	119.720
C10	C6	C14	122.329		C10	C16	H26	119.720
C11	C14	H20	120.382		C12	C13	H19	120.382
C13	C12	H18	120.382		C14	C11	H17	120.382
C15	C7	H21	120.157		C15	C8	H22	120.157
C16	C9	H23	120.157		C16	C10	H24	120.157

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.061
2	C	0.061
3	C	0.067
4	C	0.067
5	C	0.067
6	C	0.067
7	C	-0.141
8	C	-0.141
9	C	-0.141
10	C	-0.141
11	C	-0.148
12	C	-0.148
13	C	-0.148
14	C	-0.148
15	C	-0.145
16	C	-0.145
17	H	0.104
18	H	0.104
19	H	0.104
20	H	0.104
21	H	0.103
22	H	0.103
23	H	0.103
24	H	0.103
25	H	0.113
26	H	0.113

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -98.186 0.000 0.000 y 0.000 -79.708 0.000 z 0.000 0.000 -79.503

Traceless   x y z x -18.580 0.000 0.000 y 0.000 9.137 0.000 z 0.000 0.000 9.444

Polar 3z2-r2 18.887 x2-y2 -18.478 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	11.162	0.000	0.000
y	0.000	30.075	0.000
z	0.000	0.000	41.893

<r²> (average value of r²) Ų

<r2>	828.172
(<r2>)1/2	28.778