All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-615.676649
Energy at 298.15K	-615.687203
HF Energy	-615.676649
Nuclear repulsion energy	959.194730

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/SDD

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	3223	3098	0.00
2	Ag	3211	3087	0.00
3	Ag	3189	3065	0.00
4	Ag	1683	1618	0.00
5	Ag	1600	1539	0.00
6	Ag	1454	1397	0.00
7	Ag	1368	1315	0.00
8	Ag	1284	1234	0.00
9	Ag	1183	1138	0.00
10	Ag	1092	1050	0.00
11	Ag	818	786	0.00
12	Ag	588	565	0.00
13	Ag	413	397	0.00
14	Au	1031	991	0.00
15	Au	945	909	0.00
16	Au	720	692	0.00
17	Au	415	399	0.00
18	Au	159	153	0.00
19	B1g	963	925	0.00
20	B1g	856	823	0.00
21	B1g	561	539	0.00
22	B1g	257	247	0.00
23	B1u	3222	3097	89.69
24	B1u	3189	3065	0.07
25	B1u	3185	3062	2.97
26	B1u	1647	1583	15.21
27	B1u	1493	1435	2.93
28	B1u	1473	1416	9.25
29	B1u	1287	1237	7.34
30	B1u	1120	1076	10.58
31	B1u	1018	979	1.65
32	B1u	835	803	5.22
33	B1u	705	678	0.00
34	B1u	507	487	2.70
35	B2g	1039	998	0.00
36	B2g	1016	977	0.00
37	B2g	898	863	0.00
38	B2g	815	783	0.00
39	B2g	604	580	0.00
40	B2g	527	507	0.00
41	B2g	275	264	0.00
42	B2u	3211	3087	85.73
43	B2u	3199	3075	23.43
44	B2u	1651	1587	2.62
45	B2u	1529	1470	1.61
46	B2u	1473	1416	5.56
47	B2u	1379	1326	7.19
48	B2u	1247	1198	0.58
49	B2u	1225	1178	20.88
50	B2u	1194	1147	1.26
51	B2u	981	943	0.44
52	B2u	558	536	2.51
53	B2u	358	345	1.62
54	B3g	3199	3075	0.00
55	B3g	3185	3062	0.00
56	B3g	1640	1577	0.00
57	B3g	1539	1479	0.00
58	B3g	1449	1392	0.00
59	B3g	1430	1374	0.00
60	B3g	1284	1235	0.00
61	B3g	1215	1168	0.00
62	B3g	1140	1096	0.00
63	B3g	753	724	0.00
64	B3g	510	490	0.00
65	B3g	465	447	0.00
66	B3u	1028	989	6.61
67	B3u	911	876	170.91
68	B3u	792	761	14.53
69	B3u	757	728	62.88
70	B3u	512	492	1.31
71	B3u	222	214	13.82
72	B3u	105	101	0.76

Unscaled Zero Point Vibrational Energy (zpe) 46001.2 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 44221.0 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 B3LYP/SDD

A	B	C
0.03326	0.01827	0.01179

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

Geometric Data calculated at B3LYP/SDD

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.717
C2	0.000	0.000	-0.717
C3	0.000	1.243	1.437
C4	0.000	-1.243	1.437
C5	0.000	-1.243	-1.437
C6	0.000	1.243	-1.437
C7	0.000	1.221	2.852
C8	0.000	-1.221	2.852
C9	0.000	-1.221	-2.852
C10	0.000	1.221	-2.852
C11	0.000	2.480	0.687
C12	0.000	-2.480	0.687
C13	0.000	-2.480	-0.687
C14	0.000	2.480	-0.687
C15	0.000	0.000	3.549
C16	0.000	0.000	-3.549
H17	0.000	3.418	1.239
H18	0.000	-3.418	1.239
H19	0.000	-3.418	-1.239
H20	0.000	3.418	-1.239
H21	0.000	2.161	3.399
H22	0.000	-2.161	3.399
H23	0.000	-2.161	-3.399
H24	0.000	2.161	-3.399
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		1.4345	1.4362	1.4362	2.4873	2.4873	2.4589	2.4589	3.7720	3.7720	2.4804	2.4804	2.8501	2.8501	2.8318	4.2663	3.4575	3.4575	3.9380	3.9380	3.4441	3.4441	4.6491	4.6491	3.9189	5.3535
C2	1.4345		2.4873	2.4873	1.4362	1.4362	3.7720	3.7720	2.4589	2.4589	2.8501	2.8501	2.4804	2.4804	4.2663	2.8318	3.9380	3.9380	3.4575	3.4575	4.6491	4.6491	3.4441	3.4441	5.3535	3.9189
C3	1.4362	2.4873		2.4854	3.8001	2.8747	1.4145	2.8405	4.9462	4.2892	1.4473	3.7978	4.2863	2.4585	2.4502	5.1389	2.1843	4.6649	5.3742	3.4486	2.1661	3.9284	5.9141	4.9230	3.4317	6.1994
C4	1.4362	2.4873	2.4854		2.8747	3.8001	2.8405	1.4145	4.2892	4.9462	3.7978	1.4473	2.4585	4.2863	2.4502	5.1389	4.6649	2.1843	3.4486	5.3742	3.9284	2.1661	4.9230	5.9141	3.4317	6.1994
C5	2.4873	1.4362	3.8001	2.8747		2.4854	4.9462	4.2892	1.4145	2.8405	4.2863	2.4585	1.4473	3.7978	5.1389	2.4502	5.3742	3.4486	2.1843	4.6649	5.9141	4.9230	2.1661	3.9284	6.1994	3.4317
C6	2.4873	1.4362	2.8747	3.8001	2.4854		4.2892	4.9462	2.8405	1.4145	2.4585	4.2863	3.7978	1.4473	5.1389	2.4502	3.4486	5.3742	4.6649	2.1843	4.9230	5.9141	3.9284	2.1661	6.1994	3.4317
C7	2.4589	3.7720	1.4145	2.8405	4.9462	4.2892		2.4414	6.2040	5.7035	2.5046	4.2876	5.1204	3.7561	1.4058	6.5161	2.7259	4.9111	6.1845	4.6431	1.0878	3.4254	7.1070	6.3213	2.1620	7.5868
C8	2.4589	3.7720	2.8405	1.4145	4.2892	4.9462	2.4414		5.7035	6.2040	4.2876	2.5046	3.7561	5.1204	1.4058	6.5161	4.9111	2.7259	4.6431	6.1845	3.4254	1.0878	6.3213	7.1070	2.1620	7.5868
C9	3.7720	2.4589	4.9462	4.2892	1.4145	2.8405	6.2040	5.7035		2.4414	5.1204	3.7561	2.5046	4.2876	6.5161	1.4058	6.1845	4.6431	2.7259	4.9111	7.1070	6.3213	1.0878	3.4254	7.5868	2.1620
C10	3.7720	2.4589	4.2892	4.9462	2.8405	1.4145	5.7035	6.2040	2.4414		3.7561	5.1204	4.2876	2.5046	6.5161	1.4058	4.6431	6.1845	4.9111	2.7259	6.3213	7.1070	3.4254	1.0878	7.5868	2.1620
C11	2.4804	2.8501	1.4473	3.7978	4.2863	2.4585	2.5046	4.2876	5.1204	3.7561		4.9605	5.1472	1.3739	3.7872	4.9087	1.0880	5.9239	6.2045	2.1417	2.7311	5.3754	6.1835	4.0987	4.6635	5.8726
C12	2.4804	2.8501	3.7978	1.4473	2.4585	4.2863	4.2876	2.5046	3.7561	5.1204	4.9605		1.3739	5.1472	3.7872	4.9087	5.9239	1.0880	2.1417	6.2045	5.3754	2.7311	4.0987	6.1835	4.6635	5.8726
C13	2.8501	2.4804	4.2863	2.4585	1.4473	3.7978	5.1204	3.7561	2.5046	4.2876	5.1472	1.3739		4.9605	4.9087	3.7872	6.2045	2.1417	1.0880	5.9239	6.1835	4.0987	2.7311	5.3754	5.8726	4.6635
C14	2.8501	2.4804	2.4585	4.2863	3.7978	1.4473	3.7561	5.1204	4.2876	2.5046	1.3739	5.1472	4.9605		4.9087	3.7872	2.1417	6.2045	5.9239	1.0880	4.0987	6.1835	5.3754	2.7311	5.8726	4.6635
C15	2.8318	4.2663	2.4502	2.4502	5.1389	5.1389	1.4058	1.4058	6.5161	6.5161	3.7872	3.7872	4.9087	4.9087		7.0981	4.1256	4.1256	5.8825	5.8825	2.1659	2.1659	7.2765	7.2765	1.0872	8.1852
C16	4.2663	2.8318	5.1389	5.1389	2.4502	2.4502	6.5161	6.5161	1.4058	1.4058	4.9087	4.9087	3.7872	3.7872	7.0981		5.8825	5.8825	4.1256	4.1256	7.2765	7.2765	2.1659	2.1659	8.1852	1.0872
H17	3.4575	3.9380	2.1843	4.6649	5.3742	3.4486	2.7259	4.9111	6.1845	4.6431	1.0880	5.9239	6.2045	2.1417	4.1256	5.8825		6.8359	7.2709	2.4772	2.4999	5.9825	7.2547	4.8053	4.8194	6.7967
H18	3.4575	3.9380	4.6649	2.1843	3.4486	5.3742	4.9111	2.7259	4.6431	6.1845	5.9239	1.0880	2.1417	6.2045	4.1256	5.8825	6.8359		2.4772	7.2709	5.9825	2.4999	4.8053	7.2547	4.8194	6.7967
H19	3.9380	3.4575	5.3742	3.4486	2.1843	4.6649	6.1845	4.6431	2.7259	4.9111	6.2045	2.1417	1.0880	5.9239	5.8825	4.1256	7.2709	2.4772		6.8359	7.2547	4.8053	2.4999	5.9825	6.7967	4.8194
H20	3.9380	3.4575	3.4486	5.3742	4.6649	2.1843	4.6431	6.1845	4.9111	2.7259	2.1417	6.2045	5.9239	1.0880	5.8825	4.1256	2.4772	7.2709	6.8359		4.8053	7.2547	5.9825	2.4999	6.7967	4.8194
H21	3.4441	4.6491	2.1661	3.9284	5.9141	4.9230	1.0878	3.4254	7.1070	6.3213	2.7311	5.3754	6.1835	4.0987	2.1659	7.2765	2.4999	5.9825	7.2547	4.8053		4.3214	8.0557	6.7986	2.4897	8.3209
H22	3.4441	4.6491	3.9284	2.1661	4.9230	5.9141	3.4254	1.0878	6.3213	7.1070	5.3754	2.7311	4.0987	6.1835	2.1659	7.2765	5.9825	2.4999	4.8053	7.2547	4.3214		6.7986	8.0557	2.4897	8.3209
H23	4.6491	3.4441	5.9141	4.9230	2.1661	3.9284	7.1070	6.3213	1.0878	3.4254	6.1835	4.0987	2.7311	5.3754	7.2765	2.1659	7.2547	4.8053	2.4999	5.9825	8.0557	6.7986		4.3214	8.3209	2.4897
H24	4.6491	3.4441	4.9230	5.9141	3.9284	2.1661	6.3213	7.1070	3.4254	1.0878	4.0987	6.1835	5.3754	2.7311	7.2765	2.1659	4.8053	7.2547	5.9825	2.4999	6.7986	8.0557	4.3214		8.3209	2.4897
H25	3.9189	5.3535	3.4317	3.4317	6.1994	6.1994	2.1620	2.1620	7.5868	7.5868	4.6635	4.6635	5.8726	5.8726	1.0872	8.1852	4.8194	4.8194	6.7967	6.7967	2.4897	2.4897	8.3209	8.3209		9.2724
H26	5.3535	3.9189	6.1994	6.1994	3.4317	3.4317	7.5868	7.5868	2.1620	2.1620	5.8726	5.8726	4.6635	4.6635	8.1852	1.0872	6.7967	6.7967	4.8194	4.8194	8.3209	8.3209	2.4897	2.4897	9.2724

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	119.200		C1	C3	C11	118.677
C1	C4	C8	119.200		C1	C4	C12	118.677
C2	C1	C3	120.091		C2	C1	C4	120.091
C2	C5	C9	119.200		C2	C5	C13	118.677
C2	C6	C10	119.200		C2	C6	C14	118.677
C3	C1	C4	119.818		C3	C7	C15	120.627
C3	C7	H21	119.330		C3	C11	C14	121.232
C3	C11	H17	118.300		C4	C8	C15	120.627
C4	C8	H22	119.330		C4	C12	C13	121.232
C4	C12	H18	118.300		C5	C2	C6	119.818
C5	C9	C16	120.627		C5	C9	H23	119.330
C5	C13	C12	121.232		C5	C13	H19	118.300
C6	C10	C16	120.627		C6	C10	H24	119.330
C6	C14	C11	121.232		C6	C14	H20	118.300
C7	C3	C11	122.123		C7	C15	C8	120.528
C7	C15	H25	119.736		C8	C4	C12	122.123
C8	C15	H25	119.736		C9	C5	C13	122.123
C9	C16	C10	120.528		C9	C16	H26	119.736
C10	C6	C14	122.123		C10	C16	H26	119.736
C11	C14	H20	120.468		C12	C13	H19	120.468
C13	C12	H18	120.468		C14	C11	H17	120.468
C15	C7	H21	120.043		C15	C8	H22	120.043
C16	C9	H23	120.043		C16	C10	H24	120.043

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.069
2	C	-0.069
3	C	0.482
4	C	0.482
5	C	0.482
6	C	0.482
7	C	-0.451
8	C	-0.451
9	C	-0.451
10	C	-0.451
11	C	-0.458
12	C	-0.458
13	C	-0.458
14	C	-0.458
15	C	-0.224
16	C	-0.224
17	H	0.229
18	H	0.229
19	H	0.229
20	H	0.229
21	H	0.234
22	H	0.234
23	H	0.234
24	H	0.234
25	H	0.219
26	H	0.219

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -99.851 0.000 0.000 y 0.000 -78.690 0.000 z 0.000 0.000 -78.608

Traceless   x y z x -21.202 0.000 0.000 y 0.000 10.539 0.000 z 0.000 0.000 10.663

Polar 3z2-r2 21.325 x2-y2 -21.161 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	9.440	0.000	0.000
y	0.000	28.365	0.000
z	0.000	0.000	40.599

<r²> (average value of r²) Ų

<r2>	848.157
(<r2>)1/2	29.123