All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-96.311164
Energy at 298.15K	-96.321918
HF Energy	-96.311164
Nuclear repulsion energy	459.790648

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/CEP-121G

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	3172	3091	0.00
2	Ag	3160	3079	0.00
3	Ag	3138	3058	0.00
4	Ag	1658	1616	0.00
5	Ag	1577	1537	0.00
6	Ag	1424	1388	0.00
7	Ag	1345	1311	0.00
8	Ag	1261	1229	0.00
9	Ag	1167	1137	0.00
10	Ag	1077	1050	0.00
11	Ag	808	787	0.00
12	Ag	579	564	0.00
13	Ag	409	399	0.00
14	Au	1029	1003	0.00
15	Au	948	924	0.00
16	Au	743	724	0.00
17	Au	421	410	0.00
18	Au	162	158	0.00
19	B1g	981	956	0.00
20	B1g	860	838	0.00
21	B1g	581	566	0.00
22	B1g	259	253	0.00
23	B1u	3171	3090	126.51
24	B1u	3139	3059	0.34
25	B1u	3135	3055	4.68
26	B1u	1623	1581	14.38
27	B1u	1474	1436	0.45
28	B1u	1452	1415	11.35
29	B1u	1269	1237	4.36
30	B1u	1105	1077	8.23
31	B1u	1001	976	1.32
32	B1u	824	803	4.25
33	B1u	697	679	0.00
34	B1u	501	488	2.99
35	B2g	1102	1074	0.00
36	B2g	995	969	0.00
37	B2g	976	951	0.00
38	B2g	825	804	0.00
39	B2g	602	587	0.00
40	B2g	547	533	0.00
41	B2g	282	274	0.00
42	B2u	3160	3079	125.41
43	B2u	3148	3067	35.64
44	B2u	1625	1584	2.70
45	B2u	1504	1466	2.79
46	B2u	1457	1420	3.50
47	B2u	1350	1316	6.42
48	B2u	1223	1192	0.02
49	B2u	1209	1178	15.87
50	B2u	1176	1146	1.11
51	B2u	963	939	0.01
52	B2u	553	539	2.37
53	B2u	355	346	1.72
54	B3g	3148	3068	0.00
55	B3g	3135	3055	0.00
56	B3g	1615	1574	0.00
57	B3g	1523	1484	0.00
58	B3g	1435	1398	0.00
59	B3g	1401	1365	0.00
60	B3g	1264	1232	0.00
61	B3g	1200	1169	0.00
62	B3g	1119	1090	0.00
63	B3g	743	724	0.00
64	B3g	504	491	0.00
65	B3g	458	447	0.00
66	B3u	1026	1000	51.08
67	B3u	942	917	103.40
68	B3u	795	775	0.09
69	B3u	775	755	96.68
70	B3u	517	504	1.12
71	B3u	230	224	9.69
72	B3u	105	103	0.44

Unscaled Zero Point Vibrational Energy (zpe) 45565.5 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 44403.6 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 B3LYP/CEP-121G

A	B	C
0.03294	0.01809	0.01168

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.722
C2	0.000	0.000	-0.722
C3	0.000	1.250	1.445
C4	0.000	-1.250	1.445
C5	0.000	-1.250	-1.445
C6	0.000	1.250	-1.445
C7	0.000	1.226	2.866
C8	0.000	-1.226	2.866
C9	0.000	-1.226	-2.866
C10	0.000	1.226	-2.866
C11	0.000	2.493	0.690
C12	0.000	-2.493	0.690
C13	0.000	-2.493	-0.690
C14	0.000	2.493	-0.690
C15	0.000	0.000	3.566
C16	0.000	0.000	-3.566
H17	0.000	3.433	1.239
H18	0.000	-3.433	1.239
H19	0.000	-3.433	-1.239
H20	0.000	3.433	-1.239
H21	0.000	2.167	3.414
H22	0.000	-2.167	3.414
H23	0.000	-2.167	-3.414
H24	0.000	2.167	-3.414
H25	0.000	0.000	4.654
H26	0.000	0.000	-4.654

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		1.4431	1.4443	1.4443	2.5015	2.5015	2.4700	2.4700	3.7911	3.7911	2.4928	2.4928	2.8643	2.8643	2.8445	4.2877	3.4714	3.4714	3.9532	3.9532	3.4561	3.4561	4.6689	4.6689	3.9325	5.3757
C2	1.4431		2.5015	2.5015	1.4443	1.4443	3.7911	3.7911	2.4700	2.4700	2.8643	2.8643	2.4928	2.4928	4.2877	2.8445	3.9532	3.9532	3.4714	3.4714	4.6689	4.6689	3.4561	3.4561	5.3757	3.9325
C3	1.4443	2.5015		2.4998	3.8216	2.8905	1.4208	2.8544	4.9715	4.3112	1.4544	3.8181	4.3086	2.4702	2.4617	5.1649	2.1924	4.6871	5.3975	3.4599	2.1719	3.9433	5.9403	4.9452	3.4437	6.2261
C4	1.4443	2.5015	2.4998		2.8905	3.8216	2.8544	1.4208	4.3112	4.9715	3.8181	1.4544	2.4702	4.3086	2.4617	5.1649	4.6871	2.1924	3.4599	5.3975	3.9433	2.1719	4.9452	5.9403	3.4437	6.2261
C5	2.5015	1.4443	3.8216	2.8905		2.4998	4.9715	4.3112	1.4208	2.8544	4.3086	2.4702	1.4544	3.8181	5.1649	2.4617	5.3975	3.4599	2.1924	4.6871	5.9403	4.9452	2.1719	3.9433	6.2261	3.4437
C6	2.5015	1.4443	2.8905	3.8216	2.4998		4.3112	4.9715	2.8544	1.4208	2.4702	4.3086	3.8181	1.4544	5.1649	2.4617	3.4599	5.3975	4.6871	2.1924	4.9452	5.9403	3.9433	2.1719	6.2261	3.4437
C7	2.4700	3.7911	1.4208	2.8544	4.9715	4.3112		2.4518	6.2341	5.7317	2.5181	4.3086	5.1448	3.7743	1.4118	6.5477	2.7414	4.9344	6.2091	4.6606	1.0889	3.4366	7.1378	6.3501	2.1681	7.6192
C8	2.4700	3.7911	2.8544	1.4208	4.3112	4.9715	2.4518		5.7317	6.2341	4.3086	2.5181	3.7743	5.1448	1.4118	6.5477	4.9344	2.7414	4.6606	6.2091	3.4366	1.0889	6.3501	7.1378	2.1681	7.6192
C9	3.7911	2.4700	4.9715	4.3112	1.4208	2.8544	6.2341	5.7317		2.4518	5.1448	3.7743	2.5181	4.3086	6.5477	1.4118	6.2091	4.6606	2.7414	4.9344	7.1378	6.3501	1.0889	3.4366	7.6192	2.1681
C10	3.7911	2.4700	4.3112	4.9715	2.8544	1.4208	5.7317	6.2341	2.4518		3.7743	5.1448	4.3086	2.5181	6.5477	1.4118	4.6606	6.2091	4.9344	2.7414	6.3501	7.1378	3.4366	1.0889	7.6192	2.1681
C11	2.4928	2.8643	1.4544	3.8181	4.3086	2.4702	2.5181	4.3086	5.1448	3.7743		4.9852	5.1725	1.3791	3.8062	4.9319	1.0889	5.9507	6.2313	2.1456	2.7440	5.3974	6.2088	4.1167	4.6830	5.8964
C12	2.4928	2.8643	3.8181	1.4544	2.4702	4.3086	4.3086	2.5181	3.7743	5.1448	4.9852		1.3791	5.1725	3.8062	4.9319	5.9507	1.0889	2.1456	6.2313	5.3974	2.7440	4.1167	6.2088	4.6830	5.8964
C13	2.8643	2.4928	4.3086	2.4702	1.4544	3.8181	5.1448	3.7743	2.5181	4.3086	5.1725	1.3791		4.9852	4.9319	3.8062	6.2313	2.1456	1.0889	5.9507	6.2088	4.1167	2.7440	5.3974	5.8964	4.6830
C14	2.8643	2.4928	2.4702	4.3086	3.8181	1.4544	3.7743	5.1448	4.3086	2.5181	1.3791	5.1725	4.9852		4.9319	3.8062	2.1456	6.2313	5.9507	1.0889	4.1167	6.2088	5.3974	2.7440	5.8964	4.6830
C15	2.8445	4.2877	2.4617	2.4617	5.1649	5.1649	1.4118	1.4118	6.5477	6.5477	3.8062	3.8062	4.9319	4.9319		7.1322	4.1470	4.1470	5.9054	5.9054	2.1719	2.1719	7.3088	7.3088	1.0880	8.2202
C16	4.2877	2.8445	5.1649	5.1649	2.4617	2.4617	6.5477	6.5477	1.4118	1.4118	4.9319	4.9319	3.8062	3.8062	7.1322		5.9054	5.9054	4.1470	4.1470	7.3088	7.3088	2.1719	2.1719	8.2202	1.0880
H17	3.4714	3.9532	2.1924	4.6871	5.3975	3.4599	2.7414	4.9344	6.2091	4.6606	1.0889	5.9507	6.2313	2.1456	4.1470	5.9054		6.8652	7.2989	2.4784	2.5166	6.0068	7.2805	4.8225	4.8419	6.8201
H18	3.4714	3.9532	4.6871	2.1924	3.4599	5.3975	4.9344	2.7414	4.6606	6.2091	5.9507	1.0889	2.1456	6.2313	4.1470	5.9054	6.8652		2.4784	7.2989	6.0068	2.5166	4.8225	7.2805	4.8419	6.8201
H19	3.9532	3.4714	5.3975	3.4599	2.1924	4.6871	6.2091	4.6606	2.7414	4.9344	6.2313	2.1456	1.0889	5.9507	5.9054	4.1470	7.2989	2.4784		6.8652	7.2805	4.8225	2.5166	6.0068	6.8201	4.8419
H20	3.9532	3.4714	3.4599	5.3975	4.6871	2.1924	4.6606	6.2091	4.9344	2.7414	2.1456	6.2313	5.9507	1.0889	5.9054	4.1470	2.4784	7.2989	6.8652		4.8225	7.2805	6.0068	2.5166	6.8201	4.8419
H21	3.4561	4.6689	2.1719	3.9433	5.9403	4.9452	1.0889	3.4366	7.1378	6.3501	2.7440	5.3974	6.2088	4.1167	2.1719	7.3088	2.5166	6.0068	7.2805	4.8225		4.3332	8.0872	6.8284	2.4963	8.3541
H22	3.4561	4.6689	3.9433	2.1719	4.9452	5.9403	3.4366	1.0889	6.3501	7.1378	5.3974	2.7440	4.1167	6.2088	2.1719	7.3088	6.0068	2.5166	4.8225	7.2805	4.3332		6.8284	8.0872	2.4963	8.3541
H23	4.6689	3.4561	5.9403	4.9452	2.1719	3.9433	7.1378	6.3501	1.0889	3.4366	6.2088	4.1167	2.7440	5.3974	7.3088	2.1719	7.2805	4.8225	2.5166	6.0068	8.0872	6.8284		4.3332	8.3541	2.4963
H24	4.6689	3.4561	4.9452	5.9403	3.9433	2.1719	6.3501	7.1378	3.4366	1.0889	4.1167	6.2088	5.3974	2.7440	7.3088	2.1719	4.8225	7.2805	6.0068	2.5166	6.8284	8.0872	4.3332		8.3541	2.4963
H25	3.9325	5.3757	3.4437	3.4437	6.2261	6.2261	2.1681	2.1681	7.6192	7.6192	4.6830	4.6830	5.8964	5.8964	1.0880	8.2202	4.8419	4.8419	6.8201	6.8201	2.4963	2.4963	8.3541	8.3541		9.3082
H26	5.3757	3.9325	6.2261	6.2261	3.4437	3.4437	7.6192	7.6192	2.1681	2.1681	5.8964	5.8964	4.6830	4.6830	8.2202	1.0880	6.8201	6.8201	4.8419	4.8419	8.3541	8.3541	2.4963	2.4963	9.3082

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.071		C1	C2	C6	120.071
C1	C3	C7	119.103		C1	C3	C11	118.625
C1	C4	C8	119.103		C1	C4	C12	118.625
C2	C1	C3	120.071		C2	C1	C4	120.071
C2	C5	C9	119.103		C2	C5	C13	118.625
C2	C6	C10	119.103		C2	C6	C14	118.625
C3	C1	C4	119.858		C3	C7	C15	120.703
C3	C7	H21	119.270		C3	C11	C14	121.304
C3	C11	H17	118.380		C4	C8	C15	120.703
C4	C8	H22	119.270		C4	C12	C13	121.304
C4	C12	H18	118.380		C5	C2	C6	119.858
C5	C9	C16	120.703		C5	C9	H23	119.270
C5	C13	C12	121.304		C5	C13	H19	118.380
C6	C10	C16	120.703		C6	C10	H24	119.270
C6	C14	C11	121.304		C6	C14	H20	118.380
C7	C3	C11	122.272		C7	C15	C8	120.530
C7	C15	H25	119.735		C8	C4	C12	122.272
C8	C15	H25	119.735		C9	C5	C13	122.272
C9	C16	C10	120.530		C9	C16	H26	119.735
C10	C6	C14	122.272		C10	C16	H26	119.735
C11	C14	H20	120.316		C12	C13	H19	120.316
C13	C12	H18	120.316		C14	C11	H17	120.316
C15	C7	H21	120.027		C15	C8	H22	120.027
C16	C9	H23	120.027		C16	C10	H24	120.027

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.127
2	C	-0.127
3	C	0.519
4	C	0.519
5	C	0.519
6	C	0.519
7	C	-0.538
8	C	-0.538
9	C	-0.538
10	C	-0.538
11	C	-0.325
12	C	-0.325
13	C	-0.325
14	C	-0.325
15	C	-0.050
16	C	-0.050
17	H	0.181
18	H	0.181
19	H	0.181
20	H	0.181
21	H	0.181
22	H	0.181
23	H	0.181
24	H	0.181
25	H	0.142
26	H	0.142

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 -80.490 0.000 z 0.000 0.000 -80.473

Traceless   x y z x -19.369 0.000 0.000 y 0.000 9.672 0.000 z 0.000 0.000 9.697

Polar 3z2-r2 19.394 x2-y2 -19.361 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	10.034	0.000	0.000
y	0.000	30.418	0.000
z	0.000	0.000	42.974

<r²> (average value of r²) Ų

<r2>	643.092
(<r2>)1/2	25.359