All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-612.245207
Energy at 298.15K	-612.255247
HF Energy	-612.245207
Nuclear repulsion energy	970.154839

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 LSDA/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	3138	3079	0.00
2	Ag	3124	3066	0.00
3	Ag	3112	3054	0.00
4	Ag	1679	1648	0.00
5	Ag	1594	1564	0.00
6	Ag	1466	1438	0.00
7	Ag	1347	1321	0.00
8	Ag	1272	1249	0.00
9	Ag	1125	1104	0.00
10	Ag	1078	1058	0.00
11	Ag	793	778	0.00
12	Ag	602	590	0.00
13	Ag	404	396	0.00
14	Au	934	916	0.00
15	Au	866	850	0.00
16	Au	676	664	0.00
17	Au	395	388	0.00
18	Au	152	149	0.00
19	B1g	885	869	0.00
20	B1g	792	777	0.00
21	B1g	530	520	0.00
22	B1g	248	243	0.00
23	B1u	3138	3079	27.47
24	B1u	3112	3053	0.02
25	B1u	3107	3049	1.34
26	B1u	1642	1611	10.45
27	B1u	1493	1465	4.49
28	B1u	1428	1401	10.63
29	B1u	1232	1209	5.64
30	B1u	1093	1072	11.50
31	B1u	993	975	0.46
32	B1u	816	800	2.12
33	B1u	691	678	0.03
34	B1u	491	481	2.08
35	B2g	949	931	0.00
36	B2g	927	909	0.00
37	B2g	827	811	0.00
38	B2g	758	744	0.00
39	B2g	576	565	0.00
40	B2g	505	495	0.00
41	B2g	261	256	0.00
42	B2u	3124	3065	27.03
43	B2u	3117	3058	17.65
44	B2u	1649	1618	5.10
45	B2u	1531	1502	1.38
46	B2u	1445	1418	2.93
47	B2u	1418	1391	5.41
48	B2u	1223	1200	2.00
49	B2u	1162	1140	21.83
50	B2u	1137	1116	1.27
51	B2u	983	964	0.06
52	B2u	538	528	2.16
53	B2u	349	343	1.09
54	B3g	3117	3059	0.00
55	B3g	3107	3049	0.00
56	B3g	1638	1608	0.00
57	B3g	1529	1501	0.00
58	B3g	1469	1441	0.00
59	B3g	1385	1359	0.00
60	B3g	1217	1194	0.00
61	B3g	1163	1141	0.00
62	B3g	1104	1083	0.00
63	B3g	730	717	0.00
64	B3g	493	484	0.00
65	B3g	451	442	0.00
66	B3u	937	920	2.33
67	B3u	842	826	98.32
68	B3u	733	719	7.19
69	B3u	710	697	36.02
70	B3u	490	481	1.27
71	B3u	214	210	6.84
72	B3u	100	98	0.46

Unscaled Zero Point Vibrational Energy (zpe) 44673.4 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 43838.0 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 LSDA/6-31G**

A	B	C
0.03407	0.01871	0.01208

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

Geometric Data calculated at LSDA/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.707
C2	0.000	0.000	-0.707
C3	0.000	1.230	1.419
C4	0.000	-1.230	1.419
C5	0.000	-1.230	-1.419
C6	0.000	1.230	-1.419
C7	0.000	1.205	2.816
C8	0.000	-1.205	2.816
C9	0.000	-1.205	-2.816
C10	0.000	1.205	-2.816
C11	0.000	2.447	0.680
C12	0.000	-2.447	0.680
C13	0.000	-2.447	-0.680
C14	0.000	2.447	-0.680
C15	0.000	0.000	3.505
C16	0.000	0.000	-3.505
H17	0.000	3.391	1.239
H18	0.000	-3.391	1.239
H19	0.000	-3.391	-1.239
H20	0.000	3.391	-1.239
H21	0.000	2.156	3.361
H22	0.000	-2.156	3.361
H23	0.000	-2.156	-3.361
H24	0.000	2.156	-3.361
H25	0.000	0.000	4.600
H26	0.000	0.000	-4.600

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		1.4140	1.4211	1.4211	2.4560	2.4560	2.4293	2.4293	3.7238	3.7238	2.4473	2.4473	2.8131	2.8131	2.7982	4.2122	3.4323	3.4323	3.9096	3.9096	3.4200	3.4200	4.6046	4.6046	3.8934	5.3074
C2	1.4140		2.4560	2.4560	1.4211	1.4211	3.7238	3.7238	2.4293	2.4293	2.8131	2.8131	2.4473	2.4473	4.2122	2.7982	3.9096	3.9096	3.4323	3.4323	4.6046	4.6046	3.4200	3.4200	5.3074	3.8934
C3	1.4211	2.4560		2.4601	3.7554	2.8375	1.3980	2.8076	4.8853	4.2353	1.4235	3.7506	4.2342	2.4265	2.4221	5.0753	2.1682	4.6243	5.3308	3.4254	2.1523	3.9041	5.8582	4.8691	3.4111	6.1435
C4	1.4211	2.4560	2.4601		2.8375	3.7554	2.8076	1.3980	4.2353	4.8853	3.7506	1.4235	2.4265	4.2342	2.4221	5.0753	4.6243	2.1682	3.4254	5.3308	3.9041	2.1523	4.8691	5.8582	3.4111	6.1435
C5	2.4560	1.4211	3.7554	2.8375		2.4601	4.8853	4.2353	1.3980	2.8076	4.2342	2.4265	1.4235	3.7506	5.0753	2.4221	5.3308	3.4254	2.1682	4.6243	5.8582	4.8691	2.1523	3.9041	6.1435	3.4111
C6	2.4560	1.4211	2.8375	3.7554	2.4601		4.2353	4.8853	2.8076	1.3980	2.4265	4.2342	3.7506	1.4235	5.0753	2.4221	3.4254	5.3308	4.6243	2.1682	4.8691	5.8582	3.9041	2.1523	6.1435	3.4111
C7	2.4293	3.7238	1.3980	2.8076	4.8853	4.2353		2.4098	6.1268	5.6330	2.4710	4.2308	5.0563	3.7111	1.3879	6.4355	2.6955	4.8588	6.1294	4.6073	1.0965	3.4052	7.0332	6.2508	2.1527	7.5141
C8	2.4293	3.7238	2.8076	1.3980	4.2353	4.8853	2.4098		5.6330	6.1268	4.2308	2.4710	3.7111	5.0563	1.3879	6.4355	4.8588	2.6955	4.6073	6.1294	3.4052	1.0965	6.2508	7.0332	2.1527	7.5141
C9	3.7238	2.4293	4.8853	4.2353	1.3980	2.8076	6.1268	5.6330		2.4098	5.0563	3.7111	2.4710	4.2308	6.4355	1.3879	6.1294	4.6073	2.6955	4.8588	7.0332	6.2508	1.0965	3.4052	7.5141	2.1527
C10	3.7238	2.4293	4.2353	4.8853	2.8076	1.3980	5.6330	6.1268	2.4098		3.7111	5.0563	4.2308	2.4710	6.4355	1.3879	4.6073	6.1294	4.8588	2.6955	6.2508	7.0332	3.4052	1.0965	7.5141	2.1527
C11	2.4473	2.8131	1.4235	3.7506	4.2342	2.4265	2.4710	4.2308	5.0563	3.7111		4.8943	5.0800	1.3609	3.7373	4.8486	1.0967	5.8646	6.1455	2.1391	2.6967	5.3273	6.1262	4.0524	4.6211	5.8203
C12	2.4473	2.8131	3.7506	1.4235	2.4265	4.2342	4.2308	2.4710	3.7111	5.0563	4.8943		1.3609	5.0800	3.7373	4.8486	5.8646	1.0967	2.1391	6.1455	5.3273	2.6967	4.0524	6.1262	4.6211	5.8203
C13	2.8131	2.4473	4.2342	2.4265	1.4235	3.7506	5.0563	3.7111	2.4710	4.2308	5.0800	1.3609		4.8943	4.8486	3.7373	6.1455	2.1391	1.0967	5.8646	6.1262	4.0524	2.6967	5.3273	5.8203	4.6211
C14	2.8131	2.4473	2.4265	4.2342	3.7506	1.4235	3.7111	5.0563	4.2308	2.4710	1.3609	5.0800	4.8943		4.8486	3.7373	2.1391	6.1455	5.8646	1.0967	4.0524	6.1262	5.3273	2.6967	5.8203	4.6211
C15	2.7982	4.2122	2.4221	2.4221	5.0753	5.0753	1.3879	1.3879	6.4355	6.4355	3.7373	3.7373	4.8486	4.8486		7.0105	4.0782	4.0782	5.8316	5.8316	2.1612	2.1612	7.1973	7.1973	1.0952	8.1056
C16	4.2122	2.7982	5.0753	5.0753	2.4221	2.4221	6.4355	6.4355	1.3879	1.3879	4.8486	4.8486	3.7373	3.7373	7.0105		5.8316	5.8316	4.0782	4.0782	7.1973	7.1973	2.1612	2.1612	8.1056	1.0952
H17	3.4323	3.9096	2.1682	4.6243	5.3308	3.4254	2.6955	4.8588	6.1294	4.6073	1.0967	5.8646	6.1455	2.1391	4.0782	5.8316		6.7815	7.2203	2.4785	2.4551	5.9393	7.2068	4.7634	4.7744	6.7527
H18	3.4323	3.9096	4.6243	2.1682	3.4254	5.3308	4.8588	2.6955	4.6073	6.1294	5.8646	1.0967	2.1391	6.1455	4.0782	5.8316	6.7815		2.4785	7.2203	5.9393	2.4551	4.7634	7.2068	4.7744	6.7527
H19	3.9096	3.4323	5.3308	3.4254	2.1682	4.6243	6.1294	4.6073	2.6955	4.8588	6.1455	2.1391	1.0967	5.8646	5.8316	4.0782	7.2203	2.4785		6.7815	7.2068	4.7634	2.4551	5.9393	6.7527	4.7744
H20	3.9096	3.4323	3.4254	5.3308	4.6243	2.1682	4.6073	6.1294	4.8588	2.6955	2.1391	6.1455	5.8646	1.0967	5.8316	4.0782	2.4785	7.2203	6.7815		4.7634	7.2068	5.9393	2.4551	6.7527	4.7744
H21	3.4200	4.6046	2.1523	3.9041	5.8582	4.8691	1.0965	3.4052	7.0332	6.2508	2.6967	5.3273	6.1262	4.0524	2.1612	7.1973	2.4551	5.9393	7.2068	4.7634		4.3128	7.9874	6.7229	2.4870	8.2487
H22	3.4200	4.6046	3.9041	2.1523	4.8691	5.8582	3.4052	1.0965	6.2508	7.0332	5.3273	2.6967	4.0524	6.1262	2.1612	7.1973	5.9393	2.4551	4.7634	7.2068	4.3128		6.7229	7.9874	2.4870	8.2487
H23	4.6046	3.4200	5.8582	4.8691	2.1523	3.9041	7.0332	6.2508	1.0965	3.4052	6.1262	4.0524	2.6967	5.3273	7.1973	2.1612	7.2068	4.7634	2.4551	5.9393	7.9874	6.7229		4.3128	8.2487	2.4870
H24	4.6046	3.4200	4.8691	5.8582	3.9041	2.1523	6.2508	7.0332	3.4052	1.0965	4.0524	6.1262	5.3273	2.6967	7.1973	2.1612	4.7634	7.2068	5.9393	2.4551	6.7229	7.9874	4.3128		8.2487	2.4870
H25	3.8934	5.3074	3.4111	3.4111	6.1435	6.1435	2.1527	2.1527	7.5141	7.5141	4.6211	4.6211	5.8203	5.8203	1.0952	8.1056	4.7744	4.7744	6.7527	6.7527	2.4870	2.4870	8.2487	8.2487		9.2008
H26	5.3074	3.8934	6.1435	6.1435	3.4111	3.4111	7.5141	7.5141	2.1527	2.1527	5.8203	5.8203	4.6211	4.6211	8.1056	1.0952	6.7527	6.7527	4.7744	4.7744	8.2487	8.2487	2.4870	2.4870	9.2008

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.055		C1	C2	C6	120.055
C1	C3	C7	119.024		C1	C3	C11	118.705
C1	C4	C8	119.024		C1	C4	C12	118.705
C2	C1	C3	120.055		C2	C1	C4	120.055
C2	C5	C9	119.024		C2	C5	C13	118.705
C2	C6	C10	119.024		C2	C6	C14	118.705
C3	C1	C4	119.890		C3	C7	C15	120.784
C3	C7	H21	118.770		C3	C11	C14	121.240
C3	C11	H17	118.127		C4	C8	C15	120.784
C4	C8	H22	118.770		C4	C12	C13	121.240
C4	C12	H18	118.127		C5	C2	C6	119.890
C5	C9	C16	120.784		C5	C9	H23	118.770
C5	C13	C12	121.240		C5	C13	H19	118.127
C6	C10	C16	120.784		C6	C10	H24	118.770
C6	C14	C11	121.240		C6	C14	H20	118.127
C7	C3	C11	122.271		C7	C15	C8	120.494
C7	C15	H25	119.753		C8	C4	C12	122.271
C8	C15	H25	119.753		C9	C5	C13	122.271
C9	C16	C10	120.494		C9	C16	H26	119.753
C10	C6	C14	122.271		C10	C16	H26	119.753
C11	C14	H20	120.633		C12	C13	H19	120.633
C13	C12	H18	120.633		C14	C11	H17	120.633
C15	C7	H21	120.446		C15	C8	H22	120.446
C16	C9	H23	120.446		C16	C10	H24	120.446

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.008
2	C	-0.008
3	C	0.148
4	C	0.148
5	C	0.148
6	C	0.148
7	C	-0.201
8	C	-0.201
9	C	-0.201
10	C	-0.201
11	C	-0.171
12	C	-0.171
13	C	-0.171
14	C	-0.171
15	C	-0.114
16	C	-0.114
17	H	0.114
18	H	0.114
19	H	0.114
20	H	0.114
21	H	0.113
22	H	0.113
23	H	0.113
24	H	0.113
25	H	0.117
26	H	0.117

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -96.355 0.000 0.000 y 0.000 -78.402 0.000 z 0.000 0.000 -77.970

Traceless   x y z x -18.169 0.000 0.000 y 0.000 8.761 0.000 z 0.000 0.000 9.408

Polar 3z2-r2 18.816 x2-y2 -17.953 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	7.392	0.000	0.000
y	0.000	29.217	0.000
z	0.000	0.000	40.822

<r²> (average value of r²) Ų

<r2>	828.995
(<r2>)1/2	28.792