All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-615.103488
Energy at 298.15K	-615.113814
HF Energy	-615.103488
Nuclear repulsion energy	968.091391

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	3233	3074	0.00
2	Ag	3222	3064	0.00
3	Ag	3206	3049	0.00
4	Ag	1712	1629	0.00
5	Ag	1632	1552	0.00
6	Ag	1469	1397	0.00
7	Ag	1375	1307	0.00
8	Ag	1291	1228	0.00
9	Ag	1178	1121	0.00
10	Ag	1109	1055	0.00
11	Ag	816	776	0.00
12	Ag	606	576	0.00
13	Ag	413	393	0.00
14	Au	980	932	0.00
15	Au	905	861	0.00
16	Au	692	658	0.00
17	Au	404	384	0.00
18	Au	155	147	0.00
19	B1g	922	876	0.00
20	B1g	823	782	0.00
21	B1g	541	514	0.00
22	B1g	253	241	0.00
23	B1u	3232	3074	64.89
24	B1u	3206	3049	0.29
25	B1u	3202	3046	2.55
26	B1u	1675	1593	12.89
27	B1u	1515	1441	2.33
28	B1u	1480	1408	10.69
29	B1u	1282	1219	3.73
30	B1u	1130	1075	6.89
31	B1u	1020	970	0.80
32	B1u	838	797	3.51
33	B1u	708	673	0.17
34	B1u	506	481	2.39
35	B2g	992	944	0.00
36	B2g	972	924	0.00
37	B2g	840	799	0.00
38	B2g	788	750	0.00
39	B2g	589	560	0.00
40	B2g	517	491	0.00
41	B2g	266	253	0.00
42	B2u	3222	3064	63.59
43	B2u	3213	3055	21.65
44	B2u	1685	1602	4.67
45	B2u	1555	1479	2.37
46	B2u	1486	1413	3.10
47	B2u	1388	1320	5.78
48	B2u	1254	1192	0.06
49	B2u	1217	1158	15.74
50	B2u	1182	1124	0.55
51	B2u	996	947	0.05
52	B2u	552	525	2.66
53	B2u	359	341	1.36
54	B3g	3213	3056	0.00
55	B3g	3203	3046	0.00
56	B3g	1668	1586	0.00
57	B3g	1566	1489	0.00
58	B3g	1458	1386	0.00
59	B3g	1442	1371	0.00
60	B3g	1272	1210	0.00
61	B3g	1211	1152	0.00
62	B3g	1138	1082	0.00
63	B3g	751	714	0.00
64	B3g	507	482	0.00
65	B3g	463	440	0.00
66	B3u	981	933	2.00
67	B3u	867	825	114.82
68	B3u	764	727	11.63
69	B3u	727	692	28.37
70	B3u	501	477	1.44
71	B3u	218	208	7.56
72	B3u	101	96	0.47

Unscaled Zero Point Vibrational Energy (zpe) 45924.7 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 43674.4 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
0.03388	0.01862	0.01202

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	0.711
C2	0.000	0.000	-0.711
C3	0.000	1.232	1.424
C4	0.000	-1.232	1.424
C5	0.000	-1.232	-1.424
C6	0.000	1.232	-1.424
C7	0.000	1.207	2.824
C8	0.000	-1.207	2.824
C9	0.000	-1.207	-2.824
C10	0.000	1.207	-2.824
C11	0.000	2.456	0.679
C12	0.000	-2.456	0.679
C13	0.000	-2.456	-0.679
C14	0.000	2.456	-0.679
C15	0.000	0.000	3.514
C16	0.000	0.000	-3.514
H17	0.000	3.394	1.230
H18	0.000	-3.394	1.230
H19	0.000	-3.394	-1.230
H20	0.000	3.394	-1.230
H21	0.000	2.148	3.370
H22	0.000	-2.148	3.370
H23	0.000	-2.148	-3.370
H24	0.000	2.148	-3.370
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		1.4219	1.4236	1.4236	2.4651	2.4651	2.4339	2.4339	3.7357	3.7357	2.4567	2.4567	2.8226	2.8226	2.8028	4.2247	3.4337	3.4337	3.9099	3.9099	3.4181	3.4181	4.6116	4.6116	3.8893	5.3112
C2	1.4219		2.4651	2.4651	1.4236	1.4236	3.7357	3.7357	2.4339	2.4339	2.8226	2.8226	2.4567	2.4567	4.2247	2.8028	3.9099	3.9099	3.4337	3.4337	4.6116	4.6116	3.4181	3.4181	5.3112	3.8893
C3	1.4236	2.4651		2.4642	3.7663	2.8483	1.4003	2.8127	4.8990	4.2485	1.4332	3.7631	4.2462	2.4339	2.4258	5.0893	2.1710	4.6305	5.3335	3.4231	2.1505	3.9000	5.8658	4.8808	3.4067	6.1491
C4	1.4236	2.4651	2.4642		2.8483	3.7663	2.8127	1.4003	4.2485	4.8990	3.7631	1.4332	2.4339	4.2462	2.4258	5.0893	4.6305	2.1710	3.4231	5.3335	3.9000	2.1505	4.8808	5.8658	3.4067	6.1491
C5	2.4651	1.4236	3.7663	2.8483		2.4642	4.8990	4.2485	1.4003	2.8127	4.2462	2.4339	1.4332	3.7631	5.0893	2.4258	5.3335	3.4231	2.1710	4.6305	5.8658	4.8808	2.1505	3.9000	6.1491	3.4067
C6	2.4651	1.4236	2.8483	3.7663	2.4642		4.2485	4.8990	2.8127	1.4003	2.4339	4.2462	3.7631	1.4332	5.0893	2.4258	3.4231	5.3335	4.6305	2.1710	4.8808	5.8658	3.9000	2.1505	6.1491	3.4067
C7	2.4339	3.7357	1.4003	2.8127	4.8990	4.2485		2.4147	6.1430	5.6485	2.4822	4.2455	5.0694	3.7196	1.3904	6.4520	2.7066	4.8701	6.1327	4.6062	1.0873	3.3993	7.0445	6.2652	2.1475	7.5220
C8	2.4339	3.7357	2.8127	1.4003	4.2485	4.8990	2.4147		5.6485	6.1430	4.2455	2.4822	3.7196	5.0694	1.3904	6.4520	4.8701	2.7066	4.6062	6.1327	3.3993	1.0873	6.2652	7.0445	2.1475	7.5220
C9	3.7357	2.4339	4.8990	4.2485	1.4003	2.8127	6.1430	5.6485		2.4147	5.0694	3.7196	2.4822	4.2455	6.4520	1.3904	6.1327	4.6062	2.7066	4.8701	7.0445	6.2652	1.0873	3.3993	7.5220	2.1475
C10	3.7357	2.4339	4.2485	4.8990	2.8127	1.4003	5.6485	6.1430	2.4147		3.7196	5.0694	4.2455	2.4822	6.4520	1.3904	4.6062	6.1327	4.8701	2.7066	6.2652	7.0445	3.3993	1.0873	7.5220	2.1475
C11	2.4567	2.8226	1.4332	3.7631	4.2462	2.4339	2.4822	4.2455	5.0694	3.7196		4.9130	5.0974	1.3586	3.7508	4.8596	1.0874	5.8767	6.1544	2.1269	2.7083	5.3329	6.1316	4.0610	4.6269	5.8230
C12	2.4567	2.8226	3.7631	1.4332	2.4339	4.2462	4.2455	2.4822	3.7196	5.0694	4.9130		1.3586	5.0974	3.7508	4.8596	5.8767	1.0874	2.1269	6.1544	5.3329	2.7083	4.0610	6.1316	4.6269	5.8230
C13	2.8226	2.4567	4.2462	2.4339	1.4332	3.7631	5.0694	3.7196	2.4822	4.2455	5.0974	1.3586		4.9130	4.8596	3.7508	6.1544	2.1269	1.0874	5.8767	6.1316	4.0610	2.7083	5.3329	5.8230	4.6269
C14	2.8226	2.4567	2.4339	4.2462	3.7631	1.4332	3.7196	5.0694	4.2455	2.4822	1.3586	5.0974	4.9130		4.8596	3.7508	2.1269	6.1544	5.8767	1.0874	4.0610	6.1316	5.3329	2.7083	5.8230	4.6269
C15	2.8028	4.2247	2.4258	2.4258	5.0893	5.0893	1.3904	1.3904	6.4520	6.4520	3.7508	3.7508	4.8596	4.8596		7.0275	4.0913	4.0913	5.8328	5.8328	2.1526	2.1526	7.2110	7.2110	1.0865	8.1140
C16	4.2247	2.8028	5.0893	5.0893	2.4258	2.4258	6.4520	6.4520	1.3904	1.3904	4.8596	4.8596	3.7508	3.7508	7.0275		5.8328	5.8328	4.0913	4.0913	7.2110	7.2110	2.1526	2.1526	8.1140	1.0865
H17	3.4337	3.9099	2.1710	4.6305	5.3335	3.4231	2.7066	4.8701	6.1327	4.6062	1.0874	5.8767	6.1544	2.1269	4.0913	5.8328		6.7887	7.2204	2.4593	2.4768	5.9411	7.2022	4.7655	4.7836	6.7460
H18	3.4337	3.9099	4.6305	2.1710	3.4231	5.3335	4.8701	2.7066	4.6062	6.1327	5.8767	1.0874	2.1269	6.1544	4.0913	5.8328	6.7887		2.4593	7.2204	5.9411	2.4768	4.7655	7.2022	4.7836	6.7460
H19	3.9099	3.4337	5.3335	3.4231	2.1710	4.6305	6.1327	4.6062	2.7066	4.8701	6.1544	2.1269	1.0874	5.8767	5.8328	4.0913	7.2204	2.4593		6.7887	7.2022	4.7655	2.4768	5.9411	6.7460	4.7836
H20	3.9099	3.4337	3.4231	5.3335	4.6305	2.1710	4.6062	6.1327	4.8701	2.7066	2.1269	6.1544	5.8767	1.0874	5.8328	4.0913	2.4593	7.2204	6.7887		4.7655	7.2022	5.9411	2.4768	6.7460	4.7836
H21	3.4181	4.6116	2.1505	3.9000	5.8658	4.8808	1.0873	3.3993	7.0445	6.2652	2.7083	5.3329	6.1316	4.0610	2.1526	7.2110	2.4768	5.9411	7.2022	4.7655		4.2957	7.9924	6.7399	2.4752	8.2545
H22	3.4181	4.6116	3.9000	2.1505	4.8808	5.8658	3.3993	1.0873	6.2652	7.0445	5.3329	2.7083	4.0610	6.1316	2.1526	7.2110	5.9411	2.4768	4.7655	7.2022	4.2957		6.7399	7.9924	2.4752	8.2545
H23	4.6116	3.4181	5.8658	4.8808	2.1505	3.9000	7.0445	6.2652	1.0873	3.3993	6.1316	4.0610	2.7083	5.3329	7.2110	2.1526	7.2022	4.7655	2.4768	5.9411	7.9924	6.7399		4.2957	8.2545	2.4752
H24	4.6116	3.4181	4.8808	5.8658	3.9000	2.1505	6.2652	7.0445	3.3993	1.0873	4.0610	6.1316	5.3329	2.7083	7.2110	2.1526	4.7655	7.2022	5.9411	2.4768	6.7399	7.9924	4.2957		8.2545	2.4752
H25	3.8893	5.3112	3.4067	3.4067	6.1491	6.1491	2.1475	2.1475	7.5220	7.5220	4.6269	4.6269	5.8230	5.8230	1.0865	8.1140	4.7836	4.7836	6.7460	6.7460	2.4752	2.4752	8.2545	8.2545		9.2005
H26	5.3112	3.8893	6.1491	6.1491	3.4067	3.4067	7.5220	7.5220	2.1475	2.1475	5.8230	5.8230	4.6269	4.6269	8.1140	1.0865	6.7460	6.7460	4.7836	4.7836	8.2545	8.2545	2.4752	2.4752	9.2005

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.065		C1	C2	C6	120.065
C1	C3	C7	119.051		C1	C3	C11	118.620
C1	C4	C8	119.051		C1	C4	C12	118.620
C2	C1	C3	120.065		C2	C1	C4	120.065
C2	C5	C9	119.051		C2	C5	C13	118.620
C2	C6	C10	119.051		C2	C6	C14	118.620
C3	C1	C4	119.871		C3	C7	C15	120.744
C3	C7	H21	119.111		C3	C11	C14	121.315
C3	C11	H17	118.280		C4	C8	C15	120.744
C4	C8	H22	119.111		C4	C12	C13	121.315
C4	C12	H18	118.280		C5	C2	C6	119.871
C5	C9	C16	120.744		C5	C9	H23	119.111
C5	C13	C12	121.315		C5	C13	H19	118.280
C6	C10	C16	120.744		C6	C10	H24	119.111
C6	C14	C11	121.315		C6	C14	H20	118.280
C7	C3	C11	122.328		C7	C15	C8	120.539
C7	C15	H25	119.730		C8	C4	C12	122.328
C8	C15	H25	119.730		C9	C5	C13	122.328
C9	C16	C10	120.539		C9	C16	H26	119.730
C10	C6	C14	122.328		C10	C16	H26	119.730
C11	C14	H20	120.405		C12	C13	H19	120.405
C13	C12	H18	120.405		C14	C11	H17	120.405
C15	C7	H21	120.145		C15	C8	H22	120.145
C16	C9	H23	120.145		C16	C10	H24	120.145

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	-0.029
2	C	-0.029
3	C	0.133
4	C	0.133
5	C	0.133
6	C	0.133
7	C	-0.244
8	C	-0.244
9	C	-0.244
10	C	-0.244
11	C	-0.213
12	C	-0.213
13	C	-0.213
14	C	-0.213
15	C	-0.161
16	C	-0.161
17	H	0.168
18	H	0.168
19	H	0.168
20	H	0.168
21	H	0.166
22	H	0.166
23	H	0.166
24	H	0.166
25	H	0.168
26	H	0.168

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -97.040 0.000 0.000 y 0.000 -77.976 0.000 z 0.000 0.000 -77.592

Traceless   x y z x -19.255 0.000 0.000 y 0.000 9.340 0.000 z 0.000 0.000 9.916

Polar 3z2-r2 19.831 x2-y2 -19.063 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	7.292	0.000	0.000
y	0.000	28.214	0.000
z	0.000	0.000	39.749

<r²> (average value of r²) Ų

<r2>	832.579
(<r2>)1/2	28.854