All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-611.867922
Energy at 298.15K	-611.879151
HF Energy	-611.867922
Nuclear repulsion energy	972.170588

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 HF/6-311G*

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	3363	3041	0.00
2	Ag	3355	3034	0.00
3	Ag	3332	3014	0.00
4	Ag	1842	1666	0.00
5	Ag	1741	1575	0.00
6	Ag	1540	1393	0.00
7	Ag	1444	1306	0.00
8	Ag	1337	1210	0.00
9	Ag	1263	1142	0.00
10	Ag	1166	1054	0.00
11	Ag	870	787	0.00
12	Ag	627	567	0.00
13	Ag	438	396	0.00
14	Au	1095	990	0.00
15	Au	1007	910	0.00
16	Au	749	677	0.00
17	Au	437	395	0.00
18	Au	166	150	0.00
19	B1g	1019	921	0.00
20	B1g	892	807	0.00
21	B1g	584	528	0.00
22	B1g	273	247	0.00
23	B1u	3361	3040	112.39
24	B1u	3335	3016	0.30
25	B1u	3330	3012	4.27
26	B1u	1786	1615	23.55
27	B1u	1596	1443	2.04
28	B1u	1587	1435	11.73
29	B1u	1359	1229	2.20
30	B1u	1194	1080	4.30
31	B1u	1088	984	2.10
32	B1u	893	808	8.47
33	B1u	749	677	1.37
34	B1u	540	488	2.81
35	B2g	1101	996	0.00
36	B2g	1083	979	0.00
37	B2g	918	831	0.00
38	B2g	862	780	0.00
39	B2g	635	574	0.00
40	B2g	564	510	0.00
41	B2g	284	257	0.00
42	B2u	3356	3035	110.48
43	B2u	3343	3023	28.35
44	B2u	1802	1630	2.98
45	B2u	1667	1508	2.75
46	B2u	1590	1438	8.43
47	B2u	1368	1237	3.12
48	B2u	1317	1191	8.30
49	B2u	1296	1172	4.36
50	B2u	1135	1026	0.72
51	B2u	1018	920	0.06
52	B2u	586	530	3.43
53	B2u	381	345	1.49
54	B3g	3344	3025	0.00
55	B3g	3332	3014	0.00
56	B3g	1787	1616	0.00
57	B3g	1662	1503	0.00
58	B3g	1554	1405	0.00
59	B3g	1425	1288	0.00
60	B3g	1355	1225	0.00
61	B3g	1280	1158	0.00
62	B3g	1193	1079	0.00
63	B3g	798	722	0.00
64	B3g	541	489	0.00
65	B3g	492	445	0.00
66	B3u	1088	984	2.06
67	B3u	944	853	137.71
68	B3u	835	755	19.13
69	B3u	787	712	43.44
70	B3u	542	490	2.48
71	B3u	233	211	13.09
72	B3u	106	95	0.65

Unscaled Zero Point Vibrational Energy (zpe) 48479.0 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 43844.4 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 HF/6-311G*

A	B	C
0.03408	0.01878	0.01211

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

Geometric Data calculated at HF/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.716
C2	0.000	0.000	-0.716
C3	0.000	1.221	1.421
C4	0.000	-1.221	1.421
C5	0.000	-1.221	-1.421
C6	0.000	1.221	-1.421
C7	0.000	1.201	2.812
C8	0.000	-1.201	2.812
C9	0.000	-1.201	-2.812
C10	0.000	1.201	-2.812
C11	0.000	2.455	0.669
C12	0.000	-2.455	0.669
C13	0.000	-2.455	-0.669
C14	0.000	2.455	-0.669
C15	0.000	0.000	3.498
C16	0.000	0.000	-3.498
H17	0.000	3.384	1.213
H18	0.000	-3.384	1.213
H19	0.000	-3.384	-1.213
H20	0.000	3.384	-1.213
H21	0.000	2.130	3.355
H22	0.000	-2.130	3.355
H23	0.000	-2.130	-3.355
H24	0.000	2.130	-3.355
H25	0.000	0.000	4.574
H26	0.000	0.000	-4.574

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		1.4317	1.4101	1.4101	2.4614	2.4614	2.4155	2.4155	3.7264	3.7264	2.4558	2.4558	2.8190	2.8190	2.7825	4.2142	3.4199	3.4199	3.8946	3.8946	3.3910	3.3910	4.5940	4.5940	3.8578	5.2895
C2	1.4317		2.4614	2.4614	1.4101	1.4101	3.7264	3.7264	2.4155	2.4155	2.8190	2.8190	2.4558	2.4558	4.2142	2.7825	3.8946	3.8946	3.4199	3.4199	4.5940	4.5940	3.3910	3.3910	5.2895	3.8578
C3	1.4101	2.4614		2.4419	3.7475	2.8427	1.3905	2.7925	4.8769	4.2331	1.4456	3.7524	4.2290	2.4277	2.4092	5.0689	2.1728	4.6093	5.3047	3.4081	2.1362	3.8683	5.8341	4.8618	3.3804	6.1180
C4	1.4101	2.4614	2.4419		2.8427	3.7475	2.7925	1.3905	4.2331	4.8769	3.7524	1.4456	2.4277	4.2290	2.4092	5.0689	4.6093	2.1728	3.4081	5.3047	3.8683	2.1362	4.8618	5.8341	3.3804	6.1180
C5	2.4614	1.4101	3.7475	2.8427		2.4419	4.8769	4.2331	1.3905	2.7925	4.2290	2.4277	1.4456	3.7524	5.0689	2.4092	5.3047	3.4081	2.1728	4.6093	5.8341	4.8618	2.1362	3.8683	6.1180	3.3804
C6	2.4614	1.4101	2.8427	3.7475	2.4419		4.2331	4.8769	2.7925	1.3905	2.4277	4.2290	3.7524	1.4456	5.0689	2.4092	3.4081	5.3047	4.6093	2.1728	4.8618	5.8341	3.8683	2.1362	6.1180	3.3804
C7	2.4155	3.7264	1.3905	2.7925	4.8769	4.2331		2.4018	6.1148	5.6234	2.4828	4.2378	5.0481	3.6999	1.3833	6.4233	2.7059	4.8555	6.1002	4.5781	1.0758	3.3744	7.0084	6.2360	2.1322	7.4823
C8	2.4155	3.7264	2.7925	1.3905	4.2331	4.8769	2.4018		5.6234	6.1148	4.2378	2.4828	3.6999	5.0481	1.3833	6.4233	4.8555	2.7059	4.5781	6.1002	3.3744	1.0758	6.2360	7.0084	2.1322	7.4823
C9	3.7264	2.4155	4.8769	4.2331	1.3905	2.7925	6.1148	5.6234		2.4018	5.0481	3.6999	2.4828	4.2378	6.4233	1.3833	6.1002	4.5781	2.7059	4.8555	7.0084	6.2360	1.0758	3.3744	7.4823	2.1322
C10	3.7264	2.4155	4.2331	4.8769	2.7925	1.3905	5.6234	6.1148	2.4018		3.6999	5.0481	4.2378	2.4828	6.4233	1.3833	4.5781	6.1002	4.8555	2.7059	6.2360	7.0084	3.3744	1.0758	7.4823	2.1322
C11	2.4558	2.8190	1.4456	3.7524	4.2290	2.4277	2.4828	4.2378	5.0481	3.6999		4.9106	5.0897	1.3381	3.7461	4.8369	1.0757	5.8642	6.1347	2.0982	2.7054	5.3136	6.1002	4.0370	4.6124	5.7891
C12	2.4558	2.8190	3.7524	1.4456	2.4277	4.2290	4.2378	2.4828	3.6999	5.0481	4.9106		1.3381	5.0897	3.7461	4.8369	5.8642	1.0757	2.0982	6.1347	5.3136	2.7054	4.0370	6.1002	4.6124	5.7891
C13	2.8190	2.4558	4.2290	2.4277	1.4456	3.7524	5.0481	3.6999	2.4828	4.2378	5.0897	1.3381		4.9106	4.8369	3.7461	6.1347	2.0982	1.0757	5.8642	6.1002	4.0370	2.7054	5.3136	5.7891	4.6124
C14	2.8190	2.4558	2.4277	4.2290	3.7524	1.4456	3.6999	5.0481	4.2378	2.4828	1.3381	5.0897	4.9106		4.8369	3.7461	2.0982	6.1347	5.8642	1.0757	4.0370	6.1002	5.3136	2.7054	5.7891	4.6124
C15	2.7825	4.2142	2.4092	2.4092	5.0689	5.0689	1.3833	1.3833	6.4233	6.4233	3.7461	3.7461	4.8369	4.8369		6.9967	4.0834	4.0834	5.8001	5.8001	2.1344	2.1344	7.1763	7.1763	1.0753	8.0719
C16	4.2142	2.7825	5.0689	5.0689	2.4092	2.4092	6.4233	6.4233	1.3833	1.3833	4.8369	4.8369	3.7461	3.7461	6.9967		5.8001	5.8001	4.0834	4.0834	7.1763	7.1763	2.1344	2.1344	8.0719	1.0753
H17	3.4199	3.8946	2.1728	4.6093	5.3047	3.4081	2.7059	4.8555	6.1002	4.5781	1.0757	5.8642	6.1347	2.0982	4.0834	5.8001		6.7673	7.1887	2.4251	2.4823	5.9148	7.1593	4.7364	4.7693	6.7029
H18	3.4199	3.8946	4.6093	2.1728	3.4081	5.3047	4.8555	2.7059	4.5781	6.1002	5.8642	1.0757	2.0982	6.1347	4.0834	5.8001	6.7673		2.4251	7.1887	5.9148	2.4823	4.7364	7.1593	4.7693	6.7029
H19	3.8946	3.4199	5.3047	3.4081	2.1728	4.6093	6.1002	4.5781	2.7059	4.8555	6.1347	2.0982	1.0757	5.8642	5.8001	4.0834	7.1887	2.4251		6.7673	7.1593	4.7364	2.4823	5.9148	6.7029	4.7693
H20	3.8946	3.4199	3.4081	5.3047	4.6093	2.1728	4.5781	6.1002	4.8555	2.7059	2.0982	6.1347	5.8642	1.0757	5.8001	4.0834	2.4251	7.1887	6.7673		4.7364	7.1593	5.9148	2.4823	6.7029	4.7693
H21	3.3910	4.5940	2.1362	3.8683	5.8341	4.8618	1.0758	3.3744	7.0084	6.2360	2.7054	5.3136	6.1002	4.0370	2.1344	7.1763	2.4823	5.9148	7.1593	4.7364		4.2591	7.9472	6.7095	2.4537	8.2094
H22	3.3910	4.5940	3.8683	2.1362	4.8618	5.8341	3.3744	1.0758	6.2360	7.0084	5.3136	2.7054	4.0370	6.1002	2.1344	7.1763	5.9148	2.4823	4.7364	7.1593	4.2591		6.7095	7.9472	2.4537	8.2094
H23	4.5940	3.3910	5.8341	4.8618	2.1362	3.8683	7.0084	6.2360	1.0758	3.3744	6.1002	4.0370	2.7054	5.3136	7.1763	2.1344	7.1593	4.7364	2.4823	5.9148	7.9472	6.7095		4.2591	8.2094	2.4537
H24	4.5940	3.3910	4.8618	5.8341	3.8683	2.1362	6.2360	7.0084	3.3744	1.0758	4.0370	6.1002	5.3136	2.7054	7.1763	2.1344	4.7364	7.1593	5.9148	2.4823	6.7095	7.9472	4.2591		8.2094	2.4537
H25	3.8578	5.2895	3.3804	3.3804	6.1180	6.1180	2.1322	2.1322	7.4823	7.4823	4.6124	4.6124	5.7891	5.7891	1.0753	8.0719	4.7693	4.7693	6.7029	6.7029	2.4537	2.4537	8.2094	8.2094		9.1472
H26	5.2895	3.8578	6.1180	6.1180	3.3804	3.3804	7.4823	7.4823	2.1322	2.1322	5.7891	5.7891	4.6124	4.6124	8.0719	1.0753	6.7029	6.7029	4.7693	4.7693	8.2094	8.2094	2.4537	2.4537	9.1472

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.022		C1	C2	C6	120.022
C1	C3	C7	119.196		C1	C3	C11	118.617
C1	C4	C8	119.196		C1	C4	C12	118.617
C2	C1	C3	120.022		C2	C1	C4	120.022
C2	C5	C9	119.196		C2	C5	C13	118.617
C2	C6	C10	119.196		C2	C6	C14	118.617
C3	C1	C4	119.957		C3	C7	C15	120.585
C3	C7	H21	119.491		C3	C11	C14	121.361
C3	C11	H17	118.291		C4	C8	C15	120.585
C4	C8	H22	119.491		C4	C12	C13	121.361
C4	C12	H18	118.291		C5	C2	C6	119.957
C5	C9	C16	120.585		C5	C9	H23	119.491
C5	C13	C12	121.361		C5	C13	H19	118.291
C6	C10	C16	120.585		C6	C10	H24	119.491
C6	C14	C11	121.361		C6	C14	H20	118.291
C7	C3	C11	122.187		C7	C15	C8	120.481
C7	C15	H25	119.759		C8	C4	C12	122.187
C8	C15	H25	119.759		C9	C5	C13	122.187
C9	C16	C10	120.481		C9	C16	H26	119.759
C10	C6	C14	122.187		C10	C16	H26	119.759
C11	C14	H20	120.347		C12	C13	H19	120.347
C13	C12	H18	120.347		C14	C11	H17	120.347
C15	C7	H21	119.923		C15	C8	H22	119.923
C16	C9	H23	119.923		C16	C10	H24	119.923

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.033
2	C	-0.033
3	C	0.058
4	C	0.058
5	C	0.058
6	C	0.058
7	C	-0.246
8	C	-0.246
9	C	-0.246
10	C	-0.246
11	C	-0.232
12	C	-0.232
13	C	-0.232
14	C	-0.232
15	C	-0.214
16	C	-0.214
17	H	0.217
18	H	0.217
19	H	0.217
20	H	0.217
21	H	0.218
22	H	0.218
23	H	0.218
24	H	0.218
25	H	0.215
26	H	0.215

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -101.585 0.000 0.000 y 0.000 -79.505 0.000 z 0.000 0.000 -79.254

Traceless   x y z x -22.206 0.000 0.000 y 0.000 10.915 0.000 z 0.000 0.000 11.291

Polar 3z2-r2 22.581 x2-y2 -22.080 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	9.122	0.000	0.000
y	0.000	26.709	0.000
z	0.000	0.000	38.031

<r²> (average value of r²) Ų

<r2>	827.922
(<r2>)1/2	28.774