All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-615.974606
Energy at 298.15K	-615.985081
HF Energy	-615.974606
Nuclear repulsion energy	969.071497

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 B3LYP/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	3186	3080	0.00
2	Ag	3176	3070	0.00
3	Ag	3161	3055	0.00
4	Ag	1670	1614	0.00
5	Ag	1599	1545	0.00
6	Ag	1427	1379	0.00
7	Ag	1355	1310	0.00
8	Ag	1264	1222	0.00
9	Ag	1171	1132	0.00
10	Ag	1093	1057	0.00
11	Ag	818	791	0.00
12	Ag	597	577	0.00
13	Ag	413	399	0.00
14	Au	988	955	0.00
15	Au	911	881	0.00
16	Au	697	674	0.00
17	Au	406	393	0.00
18	Au	153	148	0.00
19	B1g	924	893	0.00
20	B1g	821	793	0.00
21	B1g	543	525	0.00
22	B1g	251	243	0.00
23	B1u	3186	3079	60.71
24	B1u	3162	3056	0.05
25	B1u	3157	3052	2.68
26	B1u	1636	1581	13.07
27	B1u	1486	1437	0.91
28	B1u	1465	1416	8.51
29	B1u	1273	1230	2.26
30	B1u	1116	1079	6.30
31	B1u	1020	986	1.51
32	B1u	837	809	4.14
33	B1u	707	683	0.03
34	B1u	508	491	3.02
35	B2g	995	962	0.00
36	B2g	981	948	0.00
37	B2g	879	850	0.00
38	B2g	791	764	0.00
39	B2g	593	573	0.00
40	B2g	520	503	0.00
41	B2g	265	256	0.00
42	B2u	3176	3070	69.74
43	B2u	3169	3063	13.66
44	B2u	1647	1592	3.07
45	B2u	1517	1466	3.64
46	B2u	1461	1412	2.66
47	B2u	1343	1298	5.19
48	B2u	1234	1193	0.02
49	B2u	1207	1167	12.56
50	B2u	1167	1128	0.26
51	B2u	983	950	0.02
52	B2u	555	537	2.44
53	B2u	360	348	1.65
54	B3g	3170	3064	0.00
55	B3g	3157	3052	0.00
56	B3g	1626	1571	0.00
57	B3g	1539	1488	0.00
58	B3g	1441	1393	0.00
59	B3g	1399	1352	0.00
60	B3g	1270	1227	0.00
61	B3g	1201	1161	0.00
62	B3g	1131	1093	0.00
63	B3g	752	727	0.00
64	B3g	510	492	0.00
65	B3g	464	448	0.00
66	B3u	988	955	1.10
67	B3u	868	839	91.72
68	B3u	761	736	14.79
69	B3u	734	710	42.52
70	B3u	504	488	1.76
71	B3u	214	207	8.96
72	B3u	99	96	0.51

Unscaled Zero Point Vibrational Energy (zpe) 45421.0 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 43903.9 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 B3LYP/cc-pVTZ

A	B	C
0.03394	0.01865	0.01204

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

Geometric Data calculated at B3LYP/cc-pVTZ

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	1.231	1.424
C4	0.000	-1.231	1.424
C5	0.000	-1.231	-1.424
C6	0.000	1.231	-1.424
C7	0.000	1.206	2.822
C8	0.000	-1.206	2.822
C9	0.000	-1.206	-2.822
C10	0.000	1.206	-2.822
C11	0.000	2.455	0.678
C12	0.000	-2.455	0.678
C13	0.000	-2.455	-0.678
C14	0.000	2.455	-0.678
C15	0.000	0.000	3.510
C16	0.000	0.000	-3.510
H17	0.000	3.390	1.224
H18	0.000	-3.390	1.224
H19	0.000	-3.390	-1.224
H20	0.000	3.390	-1.224
H21	0.000	2.141	3.367
H22	0.000	-2.141	3.367
H23	0.000	-2.141	-3.367
H24	0.000	2.141	-3.367
H25	0.000	0.000	4.592
H26	0.000	0.000	-4.592

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		1.4216	1.4230	1.4230	2.4644	2.4644	2.4316	2.4316	3.7333	3.7333	2.4552	2.4552	2.8203	2.8203	2.7994	4.2210	3.4284	3.4284	3.9031	3.9031	3.4121	3.4121	4.6062	4.6062	3.8813	5.3030
C2	1.4216		2.4644	2.4644	1.4230	1.4230	3.7333	3.7333	2.4316	2.4316	2.8203	2.8203	2.4552	2.4552	4.2210	2.7994	3.9031	3.9031	3.4284	3.4284	4.6062	4.6062	3.4121	3.4121	5.3030	3.8813
C3	1.4230	2.4644		2.4629	3.7651	2.8478	1.3988	2.8100	4.8960	4.2464	1.4331	3.7612	4.2433	2.4317	2.4227	5.0855	2.1675	4.6255	5.3260	3.4160	2.1460	3.8926	5.8593	4.8770	3.3992	6.1408
C4	1.4230	2.4644	2.4629		2.8478	3.7651	2.8100	1.3988	4.2464	4.8960	3.7612	1.4331	2.4317	4.2433	2.4227	5.0855	4.6255	2.1675	3.4160	5.3260	3.8926	2.1460	4.8770	5.8593	3.3992	6.1408
C5	2.4644	1.4230	3.7651	2.8478		2.4629	4.8960	4.2464	1.3988	2.8100	4.2433	2.4317	1.4331	3.7612	5.0855	2.4227	5.3260	3.4160	2.1675	4.6255	5.8593	4.8770	2.1460	3.8926	6.1408	3.3992
C6	2.4644	1.4230	2.8478	3.7651	2.4629		4.2464	4.8960	2.8100	1.3988	2.4317	4.2433	3.7612	1.4331	5.0855	2.4227	3.4160	5.3260	4.6255	2.1675	4.8770	5.8593	3.8926	2.1460	6.1408	3.3992
C7	2.4316	3.7333	1.3988	2.8100	4.8960	4.2464		2.4116	6.1384	5.6448	2.4821	4.2428	5.0647	3.7162	1.3882	6.4464	2.7064	4.8656	6.1231	4.5982	1.0826	3.3911	7.0368	6.2602	2.1415	7.5120
C8	2.4316	3.7333	2.8100	1.3988	4.2464	4.8960	2.4116		5.6448	6.1384	4.2428	2.4821	3.7162	5.0647	1.3882	6.4464	4.8656	2.7064	4.5982	6.1231	3.3911	1.0826	6.2602	7.0368	2.1415	7.5120
C9	3.7333	2.4316	4.8960	4.2464	1.3988	2.8100	6.1384	5.6448		2.4116	5.0647	3.7162	2.4821	4.2428	6.4464	1.3882	6.1231	4.5982	2.7064	4.8656	7.0368	6.2602	1.0826	3.3911	7.5120	2.1415
C10	3.7333	2.4316	4.2464	4.8960	2.8100	1.3988	5.6448	6.1384	2.4116		3.7162	5.0647	4.2428	2.4821	6.4464	1.3882	4.5982	6.1231	4.8656	2.7064	6.2602	7.0368	3.3911	1.0826	7.5120	2.1415
C11	2.4552	2.8203	1.4331	3.7612	4.2433	2.4317	2.4821	4.2428	5.0647	3.7162		4.9099	5.0934	1.3552	3.7484	4.8543	1.0828	5.8702	6.1462	2.1189	2.7081	5.3254	6.1226	4.0572	4.6207	5.8135
C12	2.4552	2.8203	3.7612	1.4331	2.4317	4.2433	4.2428	2.4821	3.7162	5.0647	4.9099		1.3552	5.0934	3.7484	4.8543	5.8702	1.0828	2.1189	6.1462	5.3254	2.7081	4.0572	6.1226	4.6207	5.8135
C13	2.8203	2.4552	4.2433	2.4317	1.4331	3.7612	5.0647	3.7162	2.4821	4.2428	5.0934	1.3552		4.9099	4.8543	3.7484	6.1462	2.1189	1.0828	5.8702	6.1226	4.0572	2.7081	5.3254	5.8135	4.6207
C14	2.8203	2.4552	2.4317	4.2433	3.7612	1.4331	3.7162	5.0647	4.2428	2.4821	1.3552	5.0934	4.9099		4.8543	3.7484	2.1189	6.1462	5.8702	1.0828	4.0572	6.1226	5.3254	2.7081	5.8135	4.6207
C15	2.7994	4.2210	2.4227	2.4227	5.0855	5.0855	1.3882	1.3882	6.4464	6.4464	3.7484	3.7484	4.8543	4.8543		7.0204	4.0887	4.0887	5.8226	5.8226	2.1459	2.1459	7.2033	7.2033	1.0819	8.1024
C16	4.2210	2.7994	5.0855	5.0855	2.4227	2.4227	6.4464	6.4464	1.3882	1.3882	4.8543	4.8543	3.7484	3.7484	7.0204		5.8226	5.8226	4.0887	4.0887	7.2033	7.2033	2.1459	2.1459	8.1024	1.0819
H17	3.4284	3.9031	2.1675	4.6255	5.3260	3.4160	2.7064	4.8656	6.1231	4.5982	1.0828	5.8702	6.1462	2.1189	4.0887	5.8226		6.7795	7.2079	2.4480	2.4806	5.9318	7.1884	4.7582	4.7786	6.7319
H18	3.4284	3.9031	4.6255	2.1675	3.4160	5.3260	4.8656	2.7064	4.5982	6.1231	5.8702	1.0828	2.1189	6.1462	4.0887	5.8226	6.7795		2.4480	7.2079	5.9318	2.4806	4.7582	7.1884	4.7786	6.7319
H19	3.9031	3.4284	5.3260	3.4160	2.1675	4.6255	6.1231	4.5982	2.7064	4.8656	6.1462	2.1189	1.0828	5.8702	5.8226	4.0887	7.2079	2.4480		6.7795	7.1884	4.7582	2.4806	5.9318	6.7319	4.7786
H20	3.9031	3.4284	3.4160	5.3260	4.6255	2.1675	4.5982	6.1231	4.8656	2.7064	2.1189	6.1462	5.8702	1.0828	5.8226	4.0887	2.4480	7.2079	6.7795		4.7582	7.1884	5.9318	2.4806	6.7319	4.7786
H21	3.4121	4.6062	2.1460	3.8926	5.8593	4.8770	1.0826	3.3911	7.0368	6.2602	2.7081	5.3254	6.1226	4.0572	2.1459	7.2033	2.4806	5.9318	7.1884	4.7582		4.2824	7.9811	6.7350	2.4667	8.2426
H22	3.4121	4.6062	3.8926	2.1460	4.8770	5.8593	3.3911	1.0826	6.2602	7.0368	5.3254	2.7081	4.0572	6.1226	2.1459	7.2033	5.9318	2.4806	4.7582	7.1884	4.2824		6.7350	7.9811	2.4667	8.2426
H23	4.6062	3.4121	5.8593	4.8770	2.1460	3.8926	7.0368	6.2602	1.0826	3.3911	6.1226	4.0572	2.7081	5.3254	7.2033	2.1459	7.1884	4.7582	2.4806	5.9318	7.9811	6.7350		4.2824	8.2426	2.4667
H24	4.6062	3.4121	4.8770	5.8593	3.8926	2.1460	6.2602	7.0368	3.3911	1.0826	4.0572	6.1226	5.3254	2.7081	7.2033	2.1459	4.7582	7.1884	5.9318	2.4806	6.7350	7.9811	4.2824		8.2426	2.4667
H25	3.8813	5.3030	3.3992	3.3992	6.1408	6.1408	2.1415	2.1415	7.5120	7.5120	4.6207	4.6207	5.8135	5.8135	1.0819	8.1024	4.7786	4.7786	6.7319	6.7319	2.4667	2.4667	8.2426	8.2426		9.1843
H26	5.3030	3.8813	6.1408	6.1408	3.3992	3.3992	7.5120	7.5120	2.1415	2.1415	5.8135	5.8135	4.6207	4.6207	8.1024	1.0819	6.7319	6.7319	4.7786	4.7786	8.2426	8.2426	2.4667	2.4667	9.1843

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.073		C1	C2	C6	120.073
C1	C3	C7	119.021		C1	C3	C11	118.545
C1	C4	C8	119.021		C1	C4	C12	118.545
C2	C1	C3	120.073		C2	C1	C4	120.073
C2	C5	C9	119.021		C2	C5	C13	118.545
C2	C6	C10	119.021		C2	C6	C14	118.545
C3	C1	C4	119.855		C3	C7	C15	120.753
C3	C7	H21	119.178		C3	C11	C14	121.382
C3	C11	H17	118.312		C4	C8	C15	120.753
C4	C8	H22	119.178		C4	C12	C13	121.382
C4	C12	H18	118.312		C5	C2	C6	119.855
C5	C9	C16	120.753		C5	C9	H23	119.178
C5	C13	C12	121.382		C5	C13	H19	118.312
C6	C10	C16	120.753		C6	C10	H24	119.178
C6	C14	C11	121.382		C6	C14	H20	118.312
C7	C3	C11	122.434		C7	C15	C8	120.598
C7	C15	H25	119.701		C8	C4	C12	122.434
C8	C15	H25	119.701		C9	C5	C13	122.434
C9	C16	C10	120.598		C9	C16	H26	119.701
C10	C6	C14	122.434		C10	C16	H26	119.701
C11	C14	H20	120.306		C12	C13	H19	120.306
C13	C12	H18	120.306		C14	C11	H17	120.306
C15	C7	H21	120.069		C15	C8	H22	120.069
C16	C9	H23	120.069		C16	C10	H24	120.069

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.060
2	C	0.060
3	C	0.089
4	C	0.089
5	C	0.089
6	C	0.089
7	C	-0.148
8	C	-0.148
9	C	-0.148
10	C	-0.148
11	C	-0.148
12	C	-0.148
13	C	-0.148
14	C	-0.148
15	C	-0.136
16	C	-0.136
17	H	0.097
18	H	0.097
19	H	0.097
20	H	0.097
21	H	0.096
22	H	0.096
23	H	0.096
24	H	0.096
25	H	0.103
26	H	0.103

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -98.381 0.000 0.000 y 0.000 -81.101 0.000 z 0.000 0.000 -80.991

Traceless   x y z x -17.335 0.000 0.000 y 0.000 8.585 0.000 z 0.000 0.000 8.750

Polar 3z2-r2 17.499 x2-y2 -17.280 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	11.139	0.000	0.000
y	0.000	30.337	0.000
z	0.000	0.000	42.267

<r²> (average value of r²) Ų

<r2>	832.773
(<r2>)1/2	28.858