All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-615.631497
Energy at 298.15K	-615.641358
HF Energy	-615.631497
Nuclear repulsion energy	959.936318

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 BLYP/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	3100	3092	0.00
2	Ag	3089	3082	0.00
3	Ag	3073	3066	0.00
4	Ag	1602	1598	0.00
5	Ag	1543	1539	0.00
6	Ag	1376	1373	0.00
7	Ag	1312	1309	0.00
8	Ag	1229	1226	0.00
9	Ag	1141	1138	0.00
10	Ag	1061	1058	0.00
11	Ag	794	792	0.00
12	Ag	577	575	0.00
13	Ag	401	400	0.00
14	Au	912	910	0.00
15	Au	845	843	0.00
16	Au	660	659	0.00
17	Au	387	386	0.00
18	Au	147	146	0.00
19	B1g	863	860	0.00
20	B1g	776	775	0.00
21	B1g	520	518	0.00
22	B1g	240	239	0.00
23	B1u	3099	3092	114.24
24	B1u	3074	3067	0.86
25	B1u	3070	3062	6.20
26	B1u	1575	1571	12.16
27	B1u	1442	1438	0.02
28	B1u	1414	1411	9.57
29	B1u	1238	1234	2.57
30	B1u	1085	1082	6.34
31	B1u	984	982	0.98
32	B1u	812	810	2.83
33	B1u	686	684	0.00
34	B1u	494	493	2.79
35	B2g	927	925	0.00
36	B2g	908	905	0.00
37	B2g	819	817	0.00
38	B2g	748	746	0.00
39	B2g	564	563	0.00
40	B2g	493	492	0.00
41	B2g	254	253	0.00
42	B2u	3090	3082	125.75
43	B2u	3081	3073	19.81
44	B2u	1585	1581	4.35
45	B2u	1462	1458	3.48
46	B2u	1412	1409	1.65
47	B2u	1314	1311	6.43
48	B2u	1199	1196	0.08
49	B2u	1176	1173	12.95
50	B2u	1147	1144	0.42
51	B2u	953	950	0.02
52	B2u	541	540	2.17
53	B2u	351	350	1.54
54	B3g	3082	3075	0.00
55	B3g	3070	3062	0.00
56	B3g	1560	1556	0.00
57	B3g	1489	1486	0.00
58	B3g	1403	1399	0.00
59	B3g	1357	1354	0.00
60	B3g	1233	1230	0.00
61	B3g	1170	1168	0.00
62	B3g	1099	1096	0.00
63	B3g	730	729	0.00
64	B3g	497	495	0.00
65	B3g	450	449	0.00
66	B3u	917	915	0.37
67	B3u	822	820	107.76
68	B3u	721	719	13.79
69	B3u	699	697	39.03
70	B3u	483	481	1.52
71	B3u	207	206	9.45
72	B3u	95	95	0.58

Unscaled Zero Point Vibrational Energy (zpe) 43863.0 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 43753.3 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 BLYP/6-311G*

A	B	C
0.03333	0.01829	0.01181

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

Geometric Data calculated at BLYP/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	1.245	1.438
C4	0.000	-1.245	1.438
C5	0.000	-1.245	-1.438
C6	0.000	1.245	-1.438
C7	0.000	1.217	2.850
C8	0.000	-1.217	2.850
C9	0.000	-1.217	-2.850
C10	0.000	1.217	-2.850
C11	0.000	2.476	0.685
C12	0.000	-2.476	0.685
C13	0.000	-2.476	-0.685
C14	0.000	2.476	-0.685
C15	0.000	0.000	3.544
C16	0.000	0.000	-3.544
H17	0.000	3.421	1.235
H18	0.000	-3.421	1.235
H19	0.000	-3.421	-1.235
H20	0.000	3.421	-1.235
H21	0.000	2.161	3.402
H22	0.000	-2.161	3.402
H23	0.000	-2.161	-3.402
H24	0.000	2.161	-3.402
H25	0.000	0.000	4.636
H26	0.000	0.000	-4.636

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		1.4323	1.4391	1.4391	2.4878	2.4878	2.4569	2.4569	3.7685	3.7685	2.4760	2.4760	2.8451	2.8451	2.8279	4.2603	3.4600	3.4600	3.9382	3.9382	3.4472	3.4472	4.6508	4.6508	3.9203	5.3526
C2	1.4323		2.4878	2.4878	1.4391	1.4391	3.7685	3.7685	2.4569	2.4569	2.8451	2.8451	2.4760	2.4760	4.2603	2.8279	3.9382	3.9382	3.4600	3.4600	4.6508	4.6508	3.4472	3.4472	5.3526	3.9203
C3	1.4391	2.4878		2.4905	3.8039	2.8752	1.4130	2.8388	4.9447	4.2881	1.4422	3.7963	4.2841	2.4540	2.4470	5.1350	2.1851	4.6705	5.3773	3.4462	2.1675	3.9318	5.9181	4.9257	3.4327	6.2004
C4	1.4391	2.4878	2.4905		2.8752	3.8039	2.8388	1.4130	4.2881	4.9447	3.7963	1.4422	2.4540	4.2841	2.4470	5.1350	4.6705	2.1851	3.4462	5.3773	3.9318	2.1675	4.9257	5.9181	3.4327	6.2004
C5	2.4878	1.4391	3.8039	2.8752		2.4905	4.9447	4.2881	1.4130	2.8388	4.2841	2.4540	1.4422	3.7963	5.1350	2.4470	5.3773	3.4462	2.1851	4.6705	5.9181	4.9257	2.1675	3.9318	6.2004	3.4327
C6	2.4878	1.4391	2.8752	3.8039	2.4905		4.2881	4.9447	2.8388	1.4130	2.4540	4.2841	3.7963	1.4422	5.1350	2.4470	3.4462	5.3773	4.6705	2.1851	4.9257	5.9181	3.9318	2.1675	6.2004	3.4327
C7	2.4569	3.7685	1.4130	2.8388	4.9447	4.2881		2.4342	6.1987	5.7007	2.5042	4.2807	5.1127	3.7532	1.4009	6.5092	2.7324	4.9113	6.1807	4.6419	1.0930	3.4224	7.1066	6.3235	2.1614	7.5851
C8	2.4569	3.7685	2.8388	1.4130	4.2881	4.9447	2.4342		5.7007	6.1987	4.2807	2.5042	3.7532	5.1127	1.4009	6.5092	4.9113	2.7324	4.6419	6.1807	3.4224	1.0930	6.3235	7.1066	2.1614	7.5851
C9	3.7685	2.4569	4.9447	4.2881	1.4130	2.8388	6.1987	5.7007		2.4342	5.1127	3.7532	2.5042	4.2807	6.5092	1.4009	6.1807	4.6419	2.7324	4.9113	7.1066	6.3235	1.0930	3.4224	7.5851	2.1614
C10	3.7685	2.4569	4.2881	4.9447	2.8388	1.4130	5.7007	6.1987	2.4342		3.7532	5.1127	4.2807	2.5042	6.5092	1.4009	4.6419	6.1807	4.9113	2.7324	6.3235	7.1066	3.4224	1.0930	7.5851	2.1614
C11	2.4760	2.8451	1.4422	3.7963	4.2841	2.4540	2.5042	4.2807	5.1127	3.7532		4.9516	5.1379	1.3710	3.7817	4.9009	1.0932	5.9223	6.2016	2.1404	2.7351	5.3737	6.1811	4.0999	4.6626	5.8697
C12	2.4760	2.8451	3.7963	1.4422	2.4540	4.2841	4.2807	2.5042	3.7532	5.1127	4.9516		1.3710	5.1379	3.7817	4.9009	5.9223	1.0932	2.1404	6.2016	5.3737	2.7351	4.0999	6.1811	4.6626	5.8697
C13	2.8451	2.4760	4.2841	2.4540	1.4422	3.7963	5.1127	3.7532	2.5042	4.2807	5.1379	1.3710		4.9516	4.9009	3.7817	6.2016	2.1404	1.0932	5.9223	6.1811	4.0999	2.7351	5.3737	5.8697	4.6626
C14	2.8451	2.4760	2.4540	4.2841	3.7963	1.4422	3.7532	5.1127	4.2807	2.5042	1.3710	5.1379	4.9516		4.9009	3.7817	2.1404	6.2016	5.9223	1.0932	4.0999	6.1811	5.3737	2.7351	5.8697	4.6626
C15	2.8279	4.2603	2.4470	2.4470	5.1350	5.1350	1.4009	1.4009	6.5092	6.5092	3.7817	3.7817	4.9009	4.9009		7.0882	4.1273	4.1273	5.8773	5.8773	2.1652	2.1652	7.2746	7.2746	1.0924	8.1805
C16	4.2603	2.8279	5.1350	5.1350	2.4470	2.4470	6.5092	6.5092	1.4009	1.4009	4.9009	4.9009	3.7817	3.7817	7.0882		5.8773	5.8773	4.1273	4.1273	7.2746	7.2746	2.1652	2.1652	8.1805	1.0924
H17	3.4600	3.9382	2.1851	4.6705	5.3773	3.4462	2.7324	4.9113	6.1807	4.6419	1.0932	5.9223	6.2016	2.1404	4.1273	5.8773		6.8418	7.2740	2.4700	2.5072	5.9875	7.2565	4.8055	4.8242	6.7953
H18	3.4600	3.9382	4.6705	2.1851	3.4462	5.3773	4.9113	2.7324	4.6419	6.1807	5.9223	1.0932	2.1404	6.2016	4.1273	5.8773	6.8418		2.4700	7.2740	5.9875	2.5072	4.8055	7.2565	4.8242	6.7953
H19	3.9382	3.4600	5.3773	3.4462	2.1851	4.6705	6.1807	4.6419	2.7324	4.9113	6.2016	2.1404	1.0932	5.9223	5.8773	4.1273	7.2740	2.4700		6.8418	7.2565	4.8055	2.5072	5.9875	6.7953	4.8242
H20	3.9382	3.4600	3.4462	5.3773	4.6705	2.1851	4.6419	6.1807	4.9113	2.7324	2.1404	6.2016	5.9223	1.0932	5.8773	4.1273	2.4700	7.2740	6.8418		4.8055	7.2565	5.9875	2.5072	6.7953	4.8242
H21	3.4472	4.6508	2.1675	3.9318	5.9181	4.9257	1.0930	3.4224	7.1066	6.3235	2.7351	5.3737	6.1811	4.0999	2.1652	7.2746	2.5072	5.9875	7.2565	4.8055		4.3211	8.0607	6.8046	2.4882	8.3241
H22	3.4472	4.6508	3.9318	2.1675	4.9257	5.9181	3.4224	1.0930	6.3235	7.1066	5.3737	2.7351	4.0999	6.1811	2.1652	7.2746	5.9875	2.5072	4.8055	7.2565	4.3211		6.8046	8.0607	2.4882	8.3241
H23	4.6508	3.4472	5.9181	4.9257	2.1675	3.9318	7.1066	6.3235	1.0930	3.4224	6.1811	4.0999	2.7351	5.3737	7.2746	2.1652	7.2565	4.8055	2.5072	5.9875	8.0607	6.8046		4.3211	8.3241	2.4882
H24	4.6508	3.4472	4.9257	5.9181	3.9318	2.1675	6.3235	7.1066	3.4224	1.0930	4.0999	6.1811	5.3737	2.7351	7.2746	2.1652	4.8055	7.2565	5.9875	2.5072	6.8046	8.0607	4.3211		8.3241	2.4882
H25	3.9203	5.3526	3.4327	3.4327	6.2004	6.2004	2.1614	2.1614	7.5851	7.5851	4.6626	4.6626	5.8697	5.8697	1.0924	8.1805	4.8242	4.8242	6.7953	6.7953	2.4882	2.4882	8.3241	8.3241		9.2729
H26	5.3526	3.9203	6.2004	6.2004	3.4327	3.4327	7.5851	7.5851	2.1614	2.1614	5.8697	5.8697	4.6626	4.6626	8.1805	1.0924	6.7953	6.7953	4.8242	4.8242	8.3241	8.3241	2.4882	2.4882	9.2729

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.086		C1	C2	C6	120.086
C1	C3	C7	118.946		C1	C3	C11	118.481
C1	C4	C8	118.946		C1	C4	C12	118.481
C2	C1	C3	120.086		C2	C1	C4	120.086
C2	C5	C9	118.946		C2	C5	C13	118.481
C2	C6	C10	118.946		C2	C6	C14	118.481
C3	C1	C4	119.828		C3	C7	C15	120.822
C3	C7	H21	119.190		C3	C11	C14	121.433
C3	C11	H17	118.392		C4	C8	C15	120.822
C4	C8	H22	119.190		C4	C12	C13	121.433
C4	C12	H18	118.392		C5	C2	C6	119.828
C5	C9	C16	120.822		C5	C9	H23	119.190
C5	C13	C12	121.433		C5	C13	H19	118.392
C6	C10	C16	120.822		C6	C10	H24	119.190
C6	C14	C11	121.433		C6	C14	H20	118.392
C7	C3	C11	122.573		C7	C15	C8	120.636
C7	C15	H25	119.682		C8	C4	C12	122.573
C8	C15	H25	119.682		C9	C5	C13	122.573
C9	C16	C10	120.636		C9	C16	H26	119.682
C10	C6	C14	122.573		C10	C16	H26	119.682
C11	C14	H20	120.175		C12	C13	H19	120.175
C13	C12	H18	120.175		C14	C11	H17	120.175
C15	C7	H21	119.988		C15	C8	H22	119.988
C16	C9	H23	119.988		C16	C10	H24	119.988

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.051
2	C	-0.051
3	C	0.096
4	C	0.096
5	C	0.096
6	C	0.096
7	C	-0.213
8	C	-0.213
9	C	-0.213
10	C	-0.213
11	C	-0.205
12	C	-0.205
13	C	-0.205
14	C	-0.205
15	C	-0.178
16	C	-0.178
17	H	0.174
18	H	0.174
19	H	0.174
20	H	0.174
21	H	0.175
22	H	0.175
23	H	0.175
24	H	0.175
25	H	0.175
26	H	0.175

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -99.317 0.000 0.000 y 0.000 -80.961 0.000 z 0.000 0.000 -80.662

Traceless   x y z x -18.505 0.000 0.000 y 0.000 9.028 0.000 z 0.000 0.000 9.477

Polar 3z2-r2 18.954 x2-y2 -18.356 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	9.209	0.000	0.000
y	0.000	30.772	0.000
z	0.000	0.000	43.094

<r²> (average value of r²) Ų

<r2>	847.834
(<r2>)1/2	29.118