All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-611.767957
Energy at 298.15K	-611.779172
HF Energy	-611.767957
Nuclear repulsion energy	971.605991

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/6-31G*

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	3383	3040	0.00
2	Ag	3376	3033	0.00
3	Ag	3354	3013	0.00
4	Ag	1853	1665	0.00
5	Ag	1753	1575	0.00
6	Ag	1550	1393	0.00
7	Ag	1451	1304	0.00
8	Ag	1347	1210	0.00
9	Ag	1270	1141	0.00
10	Ag	1175	1056	0.00
11	Ag	872	783	0.00
12	Ag	631	567	0.00
13	Ag	439	394	0.00
14	Au	1111	998	0.00
15	Au	1020	916	0.00
16	Au	751	675	0.00
17	Au	437	393	0.00
18	Au	167	150	0.00
19	B1g	1032	927	0.00
20	B1g	903	811	0.00
21	B1g	586	526	0.00
22	B1g	275	247	0.00
23	B1u	3382	3039	99.14
24	B1u	3356	3015	0.22
25	B1u	3351	3011	2.65
26	B1u	1796	1614	22.75
27	B1u	1603	1441	1.50
28	B1u	1596	1434	13.44
29	B1u	1367	1228	2.12
30	B1u	1203	1080	3.49
31	B1u	1092	981	1.57
32	B1u	896	805	7.65
33	B1u	751	675	1.72
34	B1u	541	486	2.58
35	B2g	1118	1005	0.00
36	B2g	1099	988	0.00
37	B2g	921	827	0.00
38	B2g	870	781	0.00
39	B2g	637	572	0.00
40	B2g	564	507	0.00
41	B2g	286	257	0.00
42	B2u	3376	3034	95.05
43	B2u	3363	3021	24.92
44	B2u	1815	1631	3.80
45	B2u	1679	1509	3.00
46	B2u	1598	1436	7.29
47	B2u	1377	1237	2.96
48	B2u	1324	1190	7.47
49	B2u	1303	1171	4.06
50	B2u	1151	1034	0.63
51	B2u	1026	922	0.30
52	B2u	587	527	3.62
53	B2u	382	343	1.34
54	B3g	3364	3023	0.00
55	B3g	3353	3013	0.00
56	B3g	1796	1613	0.00
57	B3g	1672	1503	0.00
58	B3g	1562	1403	0.00
59	B3g	1435	1289	0.00
60	B3g	1363	1224	0.00
61	B3g	1289	1158	0.00
62	B3g	1199	1078	0.00
63	B3g	800	719	0.00
64	B3g	541	486	0.00
65	B3g	493	443	0.00
66	B3u	1106	994	3.10
67	B3u	952	855	135.92
68	B3u	846	760	13.39
69	B3u	789	709	31.13
70	B3u	543	488	2.02
71	B3u	235	211	8.85
72	B3u	107	96	0.41

Unscaled Zero Point Vibrational Energy (zpe) 48794.8 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 43842.1 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 HF/6-31G*

A	B	C
0.03404	0.01876	0.01210

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

Geometric Data calculated at HF/6-31G*

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	1.222	1.422
C4	0.000	-1.222	1.422
C5	0.000	-1.222	-1.422
C6	0.000	1.222	-1.422
C7	0.000	1.202	2.814
C8	0.000	-1.202	2.814
C9	0.000	-1.202	-2.814
C10	0.000	1.202	-2.814
C11	0.000	2.457	0.670
C12	0.000	-2.457	0.670
C13	0.000	-2.457	-0.670
C14	0.000	2.457	-0.670
C15	0.000	0.000	3.500
C16	0.000	0.000	-3.500
H17	0.000	3.384	1.214
H18	0.000	-3.384	1.214
H19	0.000	-3.384	-1.214
H20	0.000	3.384	-1.214
H21	0.000	2.131	3.356
H22	0.000	-2.131	3.356
H23	0.000	-2.131	-3.356
H24	0.000	2.131	-3.356
H25	0.000	0.000	4.576
H26	0.000	0.000	-4.576

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		1.4325	1.4114	1.4114	2.4631	2.4631	2.4171	2.4171	3.7287	3.7287	2.4572	2.4572	2.8207	2.8207	2.7840	4.2165	3.4208	3.4208	3.8964	3.8964	3.3925	3.3925	4.5961	4.5961	3.8593	5.2919
C2	1.4325		2.4631	2.4631	1.4114	1.4114	3.7287	3.7287	2.4171	2.4171	2.8207	2.8207	2.4572	2.4572	4.2165	2.7840	3.8964	3.8964	3.4208	3.4208	4.5961	4.5961	3.3925	3.3925	5.2919	3.8593
C3	1.4114	2.4631		2.4441	3.7504	2.8447	1.3913	2.7945	4.8802	4.2359	1.4461	3.7550	4.2320	2.4291	2.4106	5.0720	2.1723	4.6111	5.3077	3.4100	2.1367	3.8704	5.8374	4.8642	3.3818	6.1212
C4	1.4114	2.4631	2.4441		2.8447	3.7504	2.7945	1.3913	4.2359	4.8802	3.7550	1.4461	2.4291	4.2320	2.4106	5.0720	4.6111	2.1723	3.4100	5.3077	3.8704	2.1367	4.8642	5.8374	3.3818	6.1212
C5	2.4631	1.4114	3.7504	2.8447		2.4441	4.8802	4.2359	1.3913	2.7945	4.2320	2.4291	1.4461	3.7550	5.0720	2.4106	5.3077	3.4100	2.1723	4.6111	5.8374	4.8642	2.1367	3.8704	6.1212	3.3818
C6	2.4631	1.4114	2.8447	3.7504	2.4441		4.2359	4.8802	2.7945	1.3913	2.4291	4.2320	3.7550	1.4461	5.0720	2.4106	3.4100	5.3077	4.6111	2.1723	4.8642	5.8374	3.8704	2.1367	6.1212	3.3818
C7	2.4171	3.7287	1.3913	2.7945	4.8802	4.2359		2.4032	6.1187	5.6270	2.4843	4.2403	5.0513	3.7023	1.3840	6.4271	2.7058	4.8568	6.1037	4.5814	1.0759	3.3761	7.0121	6.2393	2.1328	7.4862
C8	2.4171	3.7287	2.7945	1.3913	4.2359	4.8802	2.4032		5.6270	6.1187	4.2403	2.4843	3.7023	5.0513	1.3840	6.4271	4.8568	2.7058	4.5814	6.1037	3.3761	1.0759	6.2393	7.0121	2.1328	7.4862
C9	3.7287	2.4171	4.8802	4.2359	1.3913	2.7945	6.1187	5.6270		2.4032	5.0513	3.7023	2.4843	4.2403	6.4271	1.3840	6.1037	4.5814	2.7058	4.8568	7.0121	6.2393	1.0759	3.3761	7.4862	2.1328
C10	3.7287	2.4171	4.2359	4.8802	2.7945	1.3913	5.6270	6.1187	2.4032		3.7023	5.0513	4.2403	2.4843	6.4271	1.3840	4.5814	6.1037	4.8568	2.7058	6.2393	7.0121	3.3761	1.0759	7.4862	2.1328
C11	2.4572	2.8207	1.4461	3.7550	4.2320	2.4291	2.4843	4.2403	5.0513	3.7023		4.9135	5.0927	1.3391	3.7481	4.8398	1.0758	5.8665	6.1374	2.1000	2.7064	5.3162	6.1033	4.0390	4.6144	5.7920
C12	2.4572	2.8207	3.7550	1.4461	2.4291	4.2320	4.2403	2.4843	3.7023	5.0513	4.9135		1.3391	5.0927	3.7481	4.8398	5.8665	1.0758	2.1000	6.1374	5.3162	2.7064	4.0390	6.1033	4.6144	5.7920
C13	2.8207	2.4572	4.2320	2.4291	1.4461	3.7550	5.0513	3.7023	2.4843	4.2403	5.0927	1.3391		4.9135	4.8398	3.7481	6.1374	2.1000	1.0758	5.8665	6.1033	4.0390	2.7064	5.3162	5.7920	4.6144
C14	2.8207	2.4572	2.4291	4.2320	3.7550	1.4461	3.7023	5.0513	4.2403	2.4843	1.3391	5.0927	4.9135		4.8398	3.7481	2.1000	6.1374	5.8665	1.0758	4.0390	6.1033	5.3162	2.7064	5.7920	4.6144
C15	2.7840	4.2165	2.4106	2.4106	5.0720	5.0720	1.3840	1.3840	6.4271	6.4271	3.7481	3.7481	4.8398	4.8398		7.0006	4.0840	4.0840	5.8037	5.8037	2.1354	2.1354	7.1799	7.1799	1.0753	8.0759
C16	4.2165	2.7840	5.0720	5.0720	2.4106	2.4106	6.4271	6.4271	1.3840	1.3840	4.8398	4.8398	3.7481	3.7481	7.0006		5.8037	5.8037	4.0840	4.0840	7.1799	7.1799	2.1354	2.1354	8.0759	1.0753
H17	3.4208	3.8964	2.1723	4.6111	5.3077	3.4100	2.7058	4.8568	6.1037	4.5814	1.0758	5.8665	6.1374	2.1000	4.0840	5.8037		6.7688	7.1913	2.4289	2.4818	5.9162	7.1628	4.7395	4.7698	6.7066
H18	3.4208	3.8964	4.6111	2.1723	3.4100	5.3077	4.8568	2.7058	4.5814	6.1037	5.8665	1.0758	2.1000	6.1374	4.0840	5.8037	6.7688		2.4289	7.1913	5.9162	2.4818	4.7395	7.1628	4.7698	6.7066
H19	3.8964	3.4208	5.3077	3.4100	2.1723	4.6111	6.1037	4.5814	2.7058	4.8568	6.1374	2.1000	1.0758	5.8665	5.8037	4.0840	7.1913	2.4289		6.7688	7.1628	4.7395	2.4818	5.9162	6.7066	4.7698
H20	3.8964	3.4208	3.4100	5.3077	4.6111	2.1723	4.5814	6.1037	4.8568	2.7058	2.1000	6.1374	5.8665	1.0758	5.8037	4.0840	2.4289	7.1913	6.7688		4.7395	7.1628	5.9162	2.4818	6.7066	4.7698
H21	3.3925	4.5961	2.1367	3.8704	5.8374	4.8642	1.0759	3.3761	7.0121	6.2393	2.7064	5.3162	6.1033	4.0390	2.1354	7.1799	2.4818	5.9162	7.1628	4.7395		4.2611	7.9508	6.7125	2.4548	8.2130
H22	3.3925	4.5961	3.8704	2.1367	4.8642	5.8374	3.3761	1.0759	6.2393	7.0121	5.3162	2.7064	4.0390	6.1033	2.1354	7.1799	5.9162	2.4818	4.7395	7.1628	4.2611		6.7125	7.9508	2.4548	8.2130
H23	4.5961	3.3925	5.8374	4.8642	2.1367	3.8704	7.0121	6.2393	1.0759	3.3761	6.1033	4.0390	2.7064	5.3162	7.1799	2.1354	7.1628	4.7395	2.4818	5.9162	7.9508	6.7125		4.2611	8.2130	2.4548
H24	4.5961	3.3925	4.8642	5.8374	3.8704	2.1367	6.2393	7.0121	3.3761	1.0759	4.0390	6.1033	5.3162	2.7064	7.1799	2.1354	4.7395	7.1628	5.9162	2.4818	6.7125	7.9508	4.2611		8.2130	2.4548
H25	3.8593	5.2919	3.3818	3.3818	6.1212	6.1212	2.1328	2.1328	7.4862	7.4862	4.6144	4.6144	5.7920	5.7920	1.0753	8.0759	4.7698	4.7698	6.7066	6.7066	2.4548	2.4548	8.2130	8.2130		9.1512
H26	5.2919	3.8593	6.1212	6.1212	3.3818	3.3818	7.4862	7.4862	2.1328	2.1328	5.7920	5.7920	4.6144	4.6144	8.0759	1.0753	6.7066	6.7066	4.7698	4.7698	8.2130	8.2130	2.4548	2.4548	9.1512

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.019		C1	C2	C6	120.019
C1	C3	C7	119.177		C1	C3	C11	118.611
C1	C4	C8	119.177		C1	C4	C12	118.611
C2	C1	C3	120.019		C2	C1	C4	120.019
C2	C5	C9	119.177		C2	C5	C13	118.611
C2	C6	C10	119.177		C2	C6	C14	118.611
C3	C1	C4	119.962		C3	C7	C15	120.592
C3	C7	H21	119.453		C3	C11	C14	121.370
C3	C11	H17	118.201		C4	C8	C15	120.592
C4	C8	H22	119.453		C4	C12	C13	121.370
C4	C12	H18	118.201		C5	C2	C6	119.962
C5	C9	C16	120.592		C5	C9	H23	119.453
C5	C13	C12	121.370		C5	C13	H19	118.201
C6	C10	C16	120.592		C6	C10	H24	119.453
C6	C14	C11	121.370		C6	C14	H20	118.201
C7	C3	C11	122.212		C7	C15	C8	120.500
C7	C15	H25	119.750		C8	C4	C12	122.212
C8	C15	H25	119.750		C9	C5	C13	122.212
C9	C16	C10	120.500		C9	C16	H26	119.750
C10	C6	C14	122.212		C10	C16	H26	119.750
C11	C14	H20	120.429		C12	C13	H19	120.429
C13	C12	H18	120.429		C14	C11	H17	120.429
C15	C7	H21	119.956		C15	C8	H22	119.956
C16	C9	H23	119.956		C16	C10	H24	119.956

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.074
2	C	-0.074
3	C	0.045
4	C	0.045
5	C	0.045
6	C	0.045
7	C	-0.236
8	C	-0.236
9	C	-0.236
10	C	-0.236
11	C	-0.191
12	C	-0.191
13	C	-0.191
14	C	-0.191
15	C	-0.195
16	C	-0.195
17	H	0.209
18	H	0.209
19	H	0.209
20	H	0.209
21	H	0.206
22	H	0.206
23	H	0.206
24	H	0.206
25	H	0.205
26	H	0.205

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -99.464 0.000 0.000 y 0.000 -79.112 0.000 z 0.000 0.000 -78.926

Traceless   x y z x -20.445 0.000 0.000 y 0.000 10.083 0.000 z 0.000 0.000 10.362

Polar 3z2-r2 20.724 x2-y2 -20.352 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	7.193	0.000	0.000
y	0.000	25.895	0.000
z	0.000	0.000	36.992

<r²> (average value of r²) Ų

<r2>	828.235
(<r2>)1/2	28.779