All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-615.533721
Energy at 298.15K	-615.543640
HF Energy	-615.533721
Nuclear repulsion energy	960.498677

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/6-31G(2df,p)

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	3111	3094	0.00
2	Ag	3099	3082	0.00
3	Ag	3085	3068	0.00
4	Ag	1597	1588	0.00
5	Ag	1538	1529	0.00
6	Ag	1379	1372	0.00
7	Ag	1310	1303	0.00
8	Ag	1233	1226	0.00
9	Ag	1134	1128	0.00
10	Ag	1059	1053	0.00
11	Ag	788	784	0.00
12	Ag	578	574	0.00
13	Ag	400	398	0.00
14	Au	905	900	0.00
15	Au	852	847	0.00
16	Au	670	667	0.00
17	Au	387	385	0.00
18	Au	148	147	0.00
19	B1g	869	864	0.00
20	B1g	793	789	0.00
21	B1g	530	527	0.00
22	B1g	243	241	0.00
23	B1u	3111	3093	75.71
24	B1u	3085	3068	0.18
25	B1u	3080	3063	4.00
26	B1u	1570	1561	10.52
27	B1u	1435	1427	0.02
28	B1u	1409	1401	10.63
29	B1u	1233	1226	2.08
30	B1u	1082	1076	4.35
31	B1u	980	975	0.70
32	B1u	805	801	2.42
33	B1u	683	679	0.03
34	B1u	491	488	2.50
35	B2g	917	912	0.00
36	B2g	903	898	0.00
37	B2g	847	843	0.00
38	B2g	767	762	0.00
39	B2g	565	561	0.00
40	B2g	493	490	0.00
41	B2g	257	255	0.00
42	B2u	3099	3082	88.77
43	B2u	3092	3075	14.36
44	B2u	1581	1572	4.40
45	B2u	1457	1449	3.34
46	B2u	1408	1400	0.90
47	B2u	1320	1313	5.39
48	B2u	1199	1192	0.13
49	B2u	1170	1164	11.24
50	B2u	1146	1140	0.64
51	B2u	949	944	0.16
52	B2u	536	533	2.18
53	B2u	349	347	1.23
54	B3g	3093	3076	0.00
55	B3g	3080	3063	0.00
56	B3g	1553	1544	0.00
57	B3g	1483	1475	0.00
58	B3g	1394	1387	0.00
59	B3g	1362	1355	0.00
60	B3g	1225	1218	0.00
61	B3g	1166	1160	0.00
62	B3g	1092	1086	0.00
63	B3g	725	721	0.00
64	B3g	493	490	0.00
65	B3g	448	446	0.00
66	B3u	911	906	0.42
67	B3u	837	832	70.40
68	B3u	739	735	7.39
69	B3u	714	710	23.67
70	B3u	483	480	0.90
71	B3u	211	210	5.01
72	B3u	97	97	0.30

Unscaled Zero Point Vibrational Energy (zpe) 43914.1 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 43672.6 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/6-31G(2df,p)

A	B	C
0.03337	0.01831	0.01182

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

Geometric Data calculated at BLYP/6-31G(2df,p)

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	1.437
C4	0.000	-1.245	1.437
C5	0.000	-1.245	-1.437
C6	0.000	1.245	-1.437
C7	0.000	1.217	2.849
C8	0.000	-1.217	2.849
C9	0.000	-1.217	-2.849
C10	0.000	1.217	-2.849
C11	0.000	2.474	0.685
C12	0.000	-2.474	0.685
C13	0.000	-2.474	-0.685
C14	0.000	2.474	-0.685
C15	0.000	0.000	3.542
C16	0.000	0.000	-3.542
H17	0.000	3.417	1.238
H18	0.000	-3.417	1.238
H19	0.000	-3.417	-1.238
H20	0.000	3.417	-1.238
H21	0.000	2.161	3.398
H22	0.000	-2.161	3.398
H23	0.000	-2.161	-3.398
H24	0.000	2.161	-3.398
H25	0.000	0.000	4.634
H26	0.000	0.000	-4.634

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		1.4310	1.4384	1.4384	2.4861	2.4861	2.4556	2.4556	3.7660	3.7660	2.4743	2.4743	2.8433	2.8433	2.8269	4.2580	3.4568	3.4568	3.9360	3.9360	3.4444	3.4444	4.6463	4.6463	3.9188	5.3499
C2	1.4310		2.4861	2.4861	1.4384	1.4384	3.7660	3.7660	2.4556	2.4556	2.8433	2.8433	2.4743	2.4743	4.2580	2.8269	3.9360	3.9360	3.4568	3.4568	4.6463	4.6463	3.4444	3.4444	5.3499	3.9188
C3	1.4384	2.4861		2.4890	3.8015	2.8734	1.4121	2.8373	4.9417	4.2853	1.4410	3.7938	4.2816	2.4526	2.4460	5.1323	2.1816	4.6658	5.3744	3.4458	2.1645	3.9299	5.9134	4.9204	3.4313	6.1973
C4	1.4384	2.4861	2.4890		2.8734	3.8015	2.8373	1.4121	4.2853	4.9417	3.7938	1.4410	2.4526	4.2816	2.4460	5.1323	4.6658	2.1816	3.4458	5.3744	3.9299	2.1645	4.9204	5.9134	3.4313	6.1973
C5	2.4861	1.4384	3.8015	2.8734		2.4890	4.9417	4.2853	1.4121	2.8373	4.2816	2.4526	1.4410	3.7938	5.1323	2.4460	5.3744	3.4458	2.1816	4.6658	5.9134	4.9204	2.1645	3.9299	6.1973	3.4313
C6	2.4861	1.4384	2.8734	3.8015	2.4890		4.2853	4.9417	2.8373	1.4121	2.4526	4.2816	3.7938	1.4410	5.1323	2.4460	3.4458	5.3744	4.6658	2.1816	4.9204	5.9134	3.9299	2.1645	6.1973	3.4313
C7	2.4556	3.7660	1.4121	2.8373	4.9417	4.2853		2.4331	6.1949	5.6971	2.5021	4.2779	5.1098	3.7511	1.4005	6.5057	2.7269	4.9056	6.1782	4.6413	1.0926	3.4221	7.1009	6.3171	2.1608	7.5811
C8	2.4556	3.7660	2.8373	1.4121	4.2853	4.9417	2.4331		5.6971	6.1949	4.2779	2.5021	3.7511	5.1098	1.4005	6.5057	4.9056	2.7269	4.6413	6.1782	3.4221	1.0926	6.3171	7.1009	2.1608	7.5811
C9	3.7660	2.4556	4.9417	4.2853	1.4121	2.8373	6.1949	5.6971		2.4331	5.1098	3.7511	2.5021	4.2779	6.5057	1.4005	6.1782	4.6413	2.7269	4.9056	7.1009	6.3171	1.0926	3.4221	7.5811	2.1608
C10	3.7660	2.4556	4.2853	4.9417	2.8373	1.4121	5.6971	6.1949	2.4331		3.7511	5.1098	4.2779	2.5021	6.5057	1.4005	4.6413	6.1782	4.9056	2.7269	6.3171	7.1009	3.4221	1.0926	7.5811	2.1608
C11	2.4743	2.8433	1.4410	3.7938	4.2816	2.4526	2.5021	4.2779	5.1098	3.7511		4.9483	5.1347	1.3708	3.7794	4.8986	1.0928	5.9171	6.1972	2.1420	2.7301	5.3705	6.1771	4.0949	4.6600	5.8670
C12	2.4743	2.8433	3.7938	1.4410	2.4526	4.2816	4.2779	2.5021	3.7511	5.1098	4.9483		1.3708	5.1347	3.7794	4.8986	5.9171	1.0928	2.1420	6.1972	5.3705	2.7301	4.0949	6.1771	4.6600	5.8670
C13	2.8433	2.4743	4.2816	2.4526	1.4410	3.7938	5.1098	3.7511	2.5021	4.2779	5.1347	1.3708		4.9483	4.8986	3.7794	6.1972	2.1420	1.0928	5.9171	6.1771	4.0949	2.7301	5.3705	5.8670	4.6600
C14	2.8433	2.4743	2.4526	4.2816	3.7938	1.4410	3.7511	5.1098	4.2779	2.5021	1.3708	5.1347	4.9483		4.8986	3.7794	2.1420	6.1972	5.9171	1.0928	4.0949	6.1771	5.3705	2.7301	5.8670	4.6600
C15	2.8269	4.2580	2.4460	2.4460	5.1323	5.1323	1.4005	1.4005	6.5057	6.5057	3.7794	3.7794	4.8986	4.8986		7.0849	4.1215	4.1215	5.8761	5.8761	2.1661	2.1661	7.2687	7.2687	1.0919	8.1768
C16	4.2580	2.8269	5.1323	5.1323	2.4460	2.4460	6.5057	6.5057	1.4005	1.4005	4.8986	4.8986	3.7794	3.7794	7.0849		5.8761	5.8761	4.1215	4.1215	7.2687	7.2687	2.1661	2.1661	8.1768	1.0919
H17	3.4568	3.9360	2.1816	4.6658	5.3744	3.4458	2.7269	4.9056	6.1782	4.6413	1.0928	5.9171	6.1972	2.1420	4.1215	5.8761		6.8341	7.2688	2.4759	2.4982	5.9817	7.2529	4.8026	4.8179	6.7941
H18	3.4568	3.9360	4.6658	2.1816	3.4458	5.3744	4.9056	2.7269	4.6413	6.1782	5.9171	1.0928	2.1420	6.1972	4.1215	5.8761	6.8341		2.4759	7.2688	5.9817	2.4982	4.8026	7.2529	4.8179	6.7941
H19	3.9360	3.4568	5.3744	3.4458	2.1816	4.6658	6.1782	4.6413	2.7269	4.9056	6.1972	2.1420	1.0928	5.9171	5.8761	4.1215	7.2688	2.4759		6.8341	7.2529	4.8026	2.4982	5.9817	6.7941	4.8179
H20	3.9360	3.4568	3.4458	5.3744	4.6658	2.1816	4.6413	6.1782	4.9056	2.7269	2.1420	6.1972	5.9171	1.0928	5.8761	4.1215	2.4759	7.2688	6.8341		4.8026	7.2529	5.9817	2.4982	6.7941	4.8179
H21	3.4444	4.6463	2.1645	3.9299	5.9134	4.9204	1.0926	3.4221	7.1009	6.3171	2.7301	5.3705	6.1771	4.0949	2.1661	7.2687	2.4982	5.9817	7.2529	4.8026		4.3224	8.0533	6.7950	2.4901	8.3175
H22	3.4444	4.6463	3.9299	2.1645	4.9204	5.9134	3.4221	1.0926	6.3171	7.1009	5.3705	2.7301	4.0949	6.1771	2.1661	7.2687	5.9817	2.4982	4.8026	7.2529	4.3224		6.7950	8.0533	2.4901	8.3175
H23	4.6463	3.4444	5.9134	4.9204	2.1645	3.9299	7.1009	6.3171	1.0926	3.4221	6.1771	4.0949	2.7301	5.3705	7.2687	2.1661	7.2529	4.8026	2.4982	5.9817	8.0533	6.7950		4.3224	8.3175	2.4901
H24	4.6463	3.4444	4.9204	5.9134	3.9299	2.1645	6.3171	7.1009	3.4221	1.0926	4.0949	6.1771	5.3705	2.7301	7.2687	2.1661	4.8026	7.2529	5.9817	2.4982	6.7950	8.0533	4.3224		8.3175	2.4901
H25	3.9188	5.3499	3.4313	3.4313	6.1973	6.1973	2.1608	2.1608	7.5811	7.5811	4.6600	4.6600	5.8670	5.8670	1.0919	8.1768	4.8179	4.8179	6.7941	6.7941	2.4901	2.4901	8.3175	8.3175		9.2687
H26	5.3499	3.9188	6.1973	6.1973	3.4313	3.4313	7.5811	7.5811	2.1608	2.1608	5.8670	5.8670	4.6600	4.6600	8.1768	1.0919	6.7941	6.7941	4.8179	4.8179	8.3175	8.3175	2.4901	2.4901	9.2687

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.091		C1	C2	C6	120.091
C1	C3	C7	118.957		C1	C3	C11	118.485
C1	C4	C8	118.957		C1	C4	C12	118.485
C2	C1	C3	120.091		C2	C1	C4	120.091
C2	C5	C9	118.957		C2	C5	C13	118.485
C2	C6	C10	118.957		C2	C6	C14	118.485
C3	C1	C4	119.817		C3	C7	C15	120.834
C3	C7	H21	119.029		C3	C11	C14	121.423
C3	C11	H17	118.207		C4	C8	C15	120.834
C4	C8	H22	119.029		C4	C12	C13	121.423
C4	C12	H18	118.207		C5	C2	C6	119.817
C5	C9	C16	120.834		C5	C9	H23	119.029
C5	C13	C12	121.423		C5	C13	H19	118.207
C6	C10	C16	120.834		C6	C10	H24	119.029
C6	C14	C11	121.423		C6	C14	H20	118.207
C7	C3	C11	122.557		C7	C15	C8	120.601
C7	C15	H25	119.700		C8	C4	C12	122.557
C8	C15	H25	119.700		C9	C5	C13	122.557
C9	C16	C10	120.601		C9	C16	H26	119.700
C10	C6	C14	122.557		C10	C16	H26	119.700
C11	C14	H20	120.369		C12	C13	H19	120.369
C13	C12	H18	120.369		C14	C11	H17	120.369
C15	C7	H21	120.137		C15	C8	H22	120.137
C16	C9	H23	120.137		C16	C10	H24	120.137

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.042
2	C	0.042
3	C	0.269
4	C	0.269
5	C	0.269
6	C	0.269
7	C	-0.219
8	C	-0.219
9	C	-0.219
10	C	-0.219
11	C	-0.207
12	C	-0.207
13	C	-0.207
14	C	-0.207
15	C	-0.083
16	C	-0.083
17	H	0.071
18	H	0.071
19	H	0.071
20	H	0.071
21	H	0.070
22	H	0.070
23	H	0.070
24	H	0.070
25	H	0.072
26	H	0.072

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -95.375 0.000 0.000 y 0.000 -80.992 0.000 z 0.000 0.000 -80.784

Traceless   x y z x -14.487 0.000 0.000 y 0.000 7.087 0.000 z 0.000 0.000 7.399

Polar 3z2-r2 14.799 x2-y2 -14.382 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	8.827	0.000	0.000
y	0.000	30.170	0.000
z	0.000	0.000	42.197

<r²> (average value of r²) Ų

<r2>	846.073
(<r2>)1/2	29.087