All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-615.788875
Energy at 298.15K	-615.799225
HF Energy	-615.788875
Nuclear repulsion energy	965.476774

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/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	3202	3077	0.00
2	Ag	3192	3067	0.00
3	Ag	3176	3052	0.00
4	Ag	1685	1619	0.00
5	Ag	1610	1547	0.00
6	Ag	1440	1384	0.00
7	Ag	1359	1306	0.00
8	Ag	1273	1223	0.00
9	Ag	1173	1127	0.00
10	Ag	1098	1055	0.00
11	Ag	814	782	0.00
12	Ag	598	575	0.00
13	Ag	412	396	0.00
14	Au	977	939	0.00
15	Au	902	867	0.00
16	Au	691	664	0.00
17	Au	404	388	0.00
18	Au	155	149	0.00
19	B1g	917	881	0.00
20	B1g	821	788	0.00
21	B1g	543	522	0.00
22	B1g	253	243	0.00
23	B1u	3202	3076	71.62
24	B1u	3177	3052	0.11
25	B1u	3173	3049	2.53
26	B1u	1649	1585	12.09
27	B1u	1494	1435	0.69
28	B1u	1469	1411	10.56
29	B1u	1273	1223	2.69
30	B1u	1120	1076	5.45
31	B1u	1014	974	0.82
32	B1u	835	802	3.31
33	B1u	704	677	0.16
34	B1u	506	486	2.49
35	B2g	988	949	0.00
36	B2g	969	931	0.00
37	B2g	844	811	0.00
38	B2g	788	757	0.00
39	B2g	587	564	0.00
40	B2g	517	497	0.00
41	B2g	267	256	0.00
42	B2u	3192	3067	76.29
43	B2u	3184	3059	16.95
44	B2u	1660	1595	4.05
45	B2u	1529	1469	2.79
46	B2u	1468	1411	2.12
47	B2u	1359	1306	5.17
48	B2u	1239	1190	0.02
49	B2u	1210	1162	12.97
50	B2u	1174	1128	0.36
51	B2u	985	946	0.16
52	B2u	554	532	2.63
53	B2u	359	345	1.34
54	B3g	3184	3060	0.00
55	B3g	3173	3049	0.00
56	B3g	1639	1574	0.00
57	B3g	1547	1487	0.00
58	B3g	1443	1387	0.00
59	B3g	1416	1361	0.00
60	B3g	1266	1217	0.00
61	B3g	1203	1156	0.00
62	B3g	1129	1085	0.00
63	B3g	749	720	0.00
64	B3g	508	488	0.00
65	B3g	462	444	0.00
66	B3u	977	939	1.48
67	B3u	864	830	92.42
68	B3u	763	733	9.85
69	B3u	728	699	23.79
70	B3u	502	482	1.09
71	B3u	219	210	5.79
72	B3u	101	97	0.33

Unscaled Zero Point Vibrational Energy (zpe) 45528.3 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 43743.5 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/6-31G**

A	B	C
0.03369	0.01851	0.01195

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.713
C2	0.000	0.000	-0.713
C3	0.000	1.236	1.429
C4	0.000	-1.236	1.429
C5	0.000	-1.236	-1.429
C6	0.000	1.236	-1.429
C7	0.000	1.211	2.833
C8	0.000	-1.211	2.833
C9	0.000	-1.211	-2.833
C10	0.000	1.211	-2.833
C11	0.000	2.464	0.681
C12	0.000	-2.464	0.681
C13	0.000	-2.464	-0.681
C14	0.000	2.464	-0.681
C15	0.000	0.000	3.523
C16	0.000	0.000	-3.523
H17	0.000	3.402	1.230
H18	0.000	-3.402	1.230
H19	0.000	-3.402	-1.230
H20	0.000	3.402	-1.230
H21	0.000	2.150	3.379
H22	0.000	-2.150	3.379
H23	0.000	-2.150	-3.379
H24	0.000	2.150	-3.379
H25	0.000	0.000	4.610
H26	0.000	0.000	-4.610

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		1.4265	1.4284	1.4284	2.4733	2.4733	2.4408	2.4408	3.7469	3.7469	2.4640	2.4640	2.8308	2.8308	2.8102	4.2367	3.4407	3.4407	3.9175	3.9175	3.4248	3.4248	4.6228	4.6228	3.8962	5.3228
C2	1.4265		2.4733	2.4733	1.4284	1.4284	3.7469	3.7469	2.4408	2.4408	2.8308	2.8308	2.4640	2.4640	4.2367	2.8102	3.9175	3.9175	3.4407	3.4407	4.6228	4.6228	3.4248	3.4248	5.3228	3.8962
C3	1.4284	2.4733		2.4724	3.7789	2.8579	1.4040	2.8208	4.9141	4.2618	1.4377	3.7749	4.2592	2.4408	2.4321	5.1043	2.1746	4.6421	5.3459	3.4291	2.1537	3.9075	5.8808	4.8942	3.4123	6.1637
C4	1.4284	2.4733	2.4724		2.8579	3.7789	2.8208	1.4040	4.2618	4.9141	3.7749	1.4377	2.4408	4.2592	2.4321	5.1043	4.6421	2.1746	3.4291	5.3459	3.9075	2.1537	4.8942	5.8808	3.4123	6.1637
C5	2.4733	1.4284	3.7789	2.8579		2.4724	4.9141	4.2618	1.4040	2.8208	4.2592	2.4408	1.4377	3.7749	5.1043	2.4321	5.3459	3.4291	2.1746	4.6421	5.8808	4.8942	2.1537	3.9075	6.1637	3.4123
C6	2.4733	1.4284	2.8579	3.7789	2.4724		4.2618	4.9141	2.8208	1.4040	2.4408	4.2592	3.7749	1.4377	5.1043	2.4321	3.4291	5.3459	4.6421	2.1746	4.8942	5.8808	3.9075	2.1537	6.1637	3.4123
C7	2.4408	3.7469	1.4040	2.8208	4.9141	4.2618		2.4210	6.1611	5.6655	2.4904	4.2582	5.0838	3.7302	1.3937	6.4704	2.7149	4.8828	6.1463	4.6158	1.0867	3.4045	7.0626	6.2825	2.1499	7.5401
C8	2.4408	3.7469	2.8208	1.4040	4.2618	4.9141	2.4210		5.6655	6.1611	4.2582	2.4904	3.7302	5.0838	1.3937	6.4704	4.8828	2.7149	4.6158	6.1463	3.4045	1.0867	6.2825	7.0626	2.1499	7.5401
C9	3.7469	2.4408	4.9141	4.2618	1.4040	2.8208	6.1611	5.6655		2.4210	5.0838	3.7302	2.4904	4.2582	6.4704	1.3937	6.1463	4.6158	2.7149	4.8828	7.0626	6.2825	1.0867	3.4045	7.5401	2.1499
C10	3.7469	2.4408	4.2618	4.9141	2.8208	1.4040	5.6655	6.1611	2.4210		3.7302	5.0838	4.2582	2.4904	6.4704	1.3937	4.6158	6.1463	4.8828	2.7149	6.2825	7.0626	3.4045	1.0867	7.5401	2.1499
C11	2.4640	2.8308	1.4377	3.7749	4.2592	2.4408	2.4904	4.2582	5.0838	3.7302		4.9277	5.1122	1.3613	3.7619	4.8729	1.0868	5.8912	6.1688	2.1283	2.7167	5.3449	6.1456	4.0719	4.6375	5.8358
C12	2.4640	2.8308	3.7749	1.4377	2.4408	4.2592	4.2582	2.4904	3.7302	5.0838	4.9277		1.3613	5.1122	3.7619	4.8729	5.8912	1.0868	2.1283	6.1688	5.3449	2.7167	4.0719	6.1456	4.6375	5.8358
C13	2.8308	2.4640	4.2592	2.4408	1.4377	3.7749	5.0838	3.7302	2.4904	4.2582	5.1122	1.3613		4.9277	4.8729	3.7619	6.1688	2.1283	1.0868	5.8912	6.1456	4.0719	2.7167	5.3449	5.8358	4.6375
C14	2.8308	2.4640	2.4408	4.2592	3.7749	1.4377	3.7302	5.0838	4.2582	2.4904	1.3613	5.1122	4.9277		4.8729	3.7619	2.1283	6.1688	5.8912	1.0868	4.0719	6.1456	5.3449	2.7167	5.8358	4.6375
C15	2.8102	4.2367	2.4321	2.4321	5.1043	5.1043	1.3937	1.3937	6.4704	6.4704	3.7619	3.7619	4.8729	4.8729		7.0469	4.1027	4.1027	5.8451	5.8451	2.1547	2.1547	7.2297	7.2297	1.0861	8.1329
C16	4.2367	2.8102	5.1043	5.1043	2.4321	2.4321	6.4704	6.4704	1.3937	1.3937	4.8729	4.8729	3.7619	3.7619	7.0469		5.8451	5.8451	4.1027	4.1027	7.2297	7.2297	2.1547	2.1547	8.1329	1.0861
H17	3.4407	3.9175	2.1746	4.6421	5.3459	3.4291	2.7149	4.8828	6.1463	4.6158	1.0868	5.8912	6.1688	2.1283	4.1027	5.8451		6.8034	7.2344	2.4597	2.4873	5.9531	7.2155	4.7760	4.7952	6.7579
H18	3.4407	3.9175	4.6421	2.1746	3.4291	5.3459	4.8828	2.7149	4.6158	6.1463	5.8912	1.0868	2.1283	6.1688	4.1027	5.8451	6.8034		2.4597	7.2344	5.9531	2.4873	4.7760	7.2155	4.7952	6.7579
H19	3.9175	3.4407	5.3459	3.4291	2.1746	4.6421	6.1463	4.6158	2.7149	4.8828	6.1688	2.1283	1.0868	5.8912	5.8451	4.1027	7.2344	2.4597		6.8034	7.2155	4.7760	2.4873	5.9531	6.7579	4.7952
H20	3.9175	3.4407	3.4291	5.3459	4.6421	2.1746	4.6158	6.1463	4.8828	2.7149	2.1283	6.1688	5.8912	1.0868	5.8451	4.1027	2.4597	7.2344	6.8034		4.7760	7.2155	5.9531	2.4873	6.7579	4.7952
H21	3.4248	4.6228	2.1537	3.9075	5.8808	4.8942	1.0867	3.4045	7.0626	6.2825	2.7167	5.3449	6.1456	4.0719	2.1547	7.2297	2.4873	5.9531	7.2155	4.7760		4.2997	8.0102	6.7584	2.4770	8.2729
H22	3.4248	4.6228	3.9075	2.1537	4.8942	5.8808	3.4045	1.0867	6.2825	7.0626	5.3449	2.7167	4.0719	6.1456	2.1547	7.2297	5.9531	2.4873	4.7760	7.2155	4.2997		6.7584	8.0102	2.4770	8.2729
H23	4.6228	3.4248	5.8808	4.8942	2.1537	3.9075	7.0626	6.2825	1.0867	3.4045	6.1456	4.0719	2.7167	5.3449	7.2297	2.1547	7.2155	4.7760	2.4873	5.9531	8.0102	6.7584		4.2997	8.2729	2.4770
H24	4.6228	3.4248	4.8942	5.8808	3.9075	2.1537	6.2825	7.0626	3.4045	1.0867	4.0719	6.1456	5.3449	2.7167	7.2297	2.1547	4.7760	7.2155	5.9531	2.4873	6.7584	8.0102	4.2997		8.2729	2.4770
H25	3.8962	5.3228	3.4123	3.4123	6.1637	6.1637	2.1499	2.1499	7.5401	7.5401	4.6375	4.6375	5.8358	5.8358	1.0861	8.1329	4.7952	4.7952	6.7579	6.7579	2.4770	2.4770	8.2729	8.2729		9.2190
H26	5.3228	3.8962	6.1637	6.1637	3.4123	3.4123	7.5401	7.5401	2.1499	2.1499	5.8358	5.8358	4.6375	4.6375	8.1329	1.0861	6.7579	6.7579	4.7952	4.7952	8.2729	8.2729	2.4770	2.4770	9.2190

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.069		C1	C2	C6	120.069
C1	C3	C7	119.021		C1	C3	C11	118.567
C1	C4	C8	119.021		C1	C4	C12	118.567
C2	C1	C3	120.069		C2	C1	C4	120.069
C2	C5	C9	119.021		C2	C5	C13	118.567
C2	C6	C10	119.021		C2	C6	C14	118.567
C3	C1	C4	119.863		C3	C7	C15	120.756
C3	C7	H21	119.140		C3	C11	C14	121.365
C3	C11	H17	118.282		C4	C8	C15	120.756
C4	C8	H22	119.140		C4	C12	C13	121.365
C4	C12	H18	118.282		C5	C2	C6	119.863
C5	C9	C16	120.756		C5	C9	H23	119.140
C5	C13	C12	121.365		C5	C13	H19	118.282
C6	C10	C16	120.756		C6	C10	H24	119.140
C6	C14	C11	121.365		C6	C14	H20	118.282
C7	C3	C11	122.412		C7	C15	C8	120.584
C7	C15	H25	119.708		C8	C4	C12	122.412
C8	C15	H25	119.708		C9	C5	C13	122.412
C9	C16	C10	120.584		C9	C16	H26	119.708
C10	C6	C14	122.412		C10	C16	H26	119.708
C11	C14	H20	120.353		C12	C13	H19	120.353
C13	C12	H18	120.353		C14	C11	H17	120.353
C15	C7	H21	120.104		C15	C8	H22	120.104
C16	C9	H23	120.104		C16	C10	H24	120.104

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.007
2	C	-0.007
3	C	0.123
4	C	0.123
5	C	0.123
6	C	0.123
7	C	-0.161
8	C	-0.161
9	C	-0.161
10	C	-0.161
11	C	-0.131
12	C	-0.131
13	C	-0.131
14	C	-0.131
15	C	-0.079
16	C	-0.079
17	H	0.085
18	H	0.085
19	H	0.085
20	H	0.085
21	H	0.084
22	H	0.084
23	H	0.084
24	H	0.084
25	H	0.086
26	H	0.086

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -96.373 0.000 0.000 y 0.000 -79.516 0.000 z 0.000 0.000 -79.293

Traceless   x y z x -16.969 0.000 0.000 y 0.000 8.317 0.000 z 0.000 0.000 8.652

Polar 3z2-r2 17.304 x2-y2 -16.857 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	7.342	0.000	0.000
y	0.000	28.611	0.000
z	0.000	0.000	40.260

<r²> (average value of r²) Ų

<r2>	837.447
(<r2>)1/2	28.939