All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-96.411126
Energy at 298.15K	-96.421555
HF Energy	-96.411126
Nuclear repulsion energy	458.776959

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-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	3189	3079	0.00
2	Ag	3180	3071	0.00
3	Ag	3156	3047	0.00
4	Ag	1678	1621	0.00
5	Ag	1595	1541	0.00
6	Ag	1443	1394	0.00
7	Ag	1341	1295	0.00
8	Ag	1262	1219	0.00
9	Ag	1151	1111	0.00
10	Ag	1081	1044	0.00
11	Ag	793	765	0.00
12	Ag	591	571	0.00
13	Ag	400	386	0.00
14	Au	1025	990	0.00
15	Au	943	911	0.00
16	Au	722	697	0.00
17	Au	412	398	0.00
18	Au	159	153	0.00
19	B1g	972	938	0.00
20	B1g	864	834	0.00
21	B1g	564	545	0.00
22	B1g	258	249	0.00
23	B1u	3188	3079	69.57
24	B1u	3157	3049	0.04
25	B1u	3153	3045	2.37
26	B1u	1640	1584	11.88
27	B1u	1483	1432	1.32
28	B1u	1447	1397	7.16
29	B1u	1252	1209	2.57
30	B1u	1101	1063	10.56
31	B1u	983	949	1.24
32	B1u	814	786	4.67
33	B1u	686	662	0.04
34	B1u	480	464	2.31
35	B2g	1150	1111	0.00
36	B2g	1022	987	0.00
37	B2g	999	964	0.00
38	B2g	831	802	0.00
39	B2g	599	578	0.00
40	B2g	537	519	0.00
41	B2g	277	267	0.00
42	B2u	3180	3071	67.38
43	B2u	3168	3059	17.51
44	B2u	1646	1589	1.49
45	B2u	1523	1471	1.76
46	B2u	1453	1403	4.36
47	B2u	1369	1322	4.74
48	B2u	1224	1182	0.12
49	B2u	1190	1149	18.11
50	B2u	1152	1113	0.17
51	B2u	971	938	0.16
52	B2u	534	516	2.81
53	B2u	348	336	1.45
54	B3g	3169	3060	0.00
55	B3g	3154	3046	0.00
56	B3g	1634	1578	0.00
57	B3g	1529	1477	0.00
58	B3g	1433	1384	0.00
59	B3g	1414	1365	0.00
60	B3g	1241	1199	0.00
61	B3g	1180	1140	0.00
62	B3g	1107	1069	0.00
63	B3g	728	703	0.00
64	B3g	490	473	0.00
65	B3g	445	430	0.00
66	B3u	1013	978	24.44
67	B3u	948	915	146.42
68	B3u	797	770	1.19
69	B3u	779	753	123.38
70	B3u	511	494	1.00
71	B3u	230	222	10.80
72	B3u	105	101	0.51

Unscaled Zero Point Vibrational Energy (zpe) 45619.5 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 44054.7 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-31G*

A	B	C
0.03278	0.01803	0.01163

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

Geometric Data calculated at B3LYP/CEP-31G*

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	1.253	1.447
C4	0.000	-1.253	1.447
C5	0.000	-1.253	-1.447
C6	0.000	1.253	-1.447
C7	0.000	1.229	2.871
C8	0.000	-1.229	2.871
C9	0.000	-1.229	-2.871
C10	0.000	1.229	-2.871
C11	0.000	2.498	0.692
C12	0.000	-2.498	0.692
C13	0.000	-2.498	-0.692
C14	0.000	2.498	-0.692
C15	0.000	0.000	3.572
C16	0.000	0.000	-3.572
H17	0.000	3.442	1.245
H18	0.000	-3.442	1.245
H19	0.000	-3.442	-1.245
H20	0.000	3.442	-1.245
H21	0.000	2.175	3.421
H22	0.000	-2.175	3.421
H23	0.000	-2.175	-3.421
H24	0.000	2.175	-3.421
H25	0.000	0.000	4.666
H26	0.000	0.000	-4.666

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		1.4445	1.4471	1.4471	2.5047	2.5047	2.4751	2.4751	3.7973	3.7973	2.4983	2.4983	2.8706	2.8706	2.8500	4.2945	3.4816	3.4816	3.9646	3.9646	3.4657	3.4657	4.6791	4.6791	3.9437	5.3882
C2	1.4445		2.5047	2.5047	1.4471	1.4471	3.7973	3.7973	2.4751	2.4751	2.8706	2.8706	2.4983	2.4983	4.2945	2.8500	3.9646	3.9646	3.4816	3.4816	4.6791	4.6791	3.4657	3.4657	5.3882	3.9437
C3	1.4471	2.5047		2.5055	3.8273	2.8933	1.4242	2.8613	4.9797	4.3173	1.4562	3.8260	4.3177	2.4748	2.4673	5.1728	2.1986	4.6991	5.4117	3.4697	2.1788	3.9553	5.9530	4.9539	3.4545	6.2397
C4	1.4471	2.5047	2.5055		2.8933	3.8273	2.8613	1.4242	4.3173	4.9797	3.8260	1.4562	2.4748	4.3177	2.4673	5.1728	4.6991	2.1986	3.4697	5.4117	3.9553	2.1788	4.9539	5.9530	3.4545	6.2397
C5	2.5047	1.4471	3.8273	2.8933		2.5055	4.9797	4.3173	1.4242	2.8613	4.3177	2.4748	1.4562	3.8260	5.1728	2.4673	5.4117	3.4697	2.1986	4.6991	5.9530	4.9539	2.1788	3.9553	6.2397	3.4545
C6	2.5047	1.4471	2.8933	3.8273	2.5055		4.3173	4.9797	2.8613	1.4242	2.4748	4.3177	3.8260	1.4562	5.1728	2.4673	3.4697	5.4117	4.6991	2.1986	4.9539	5.9530	3.9553	2.1788	6.2397	3.4545
C7	2.4751	3.7973	1.4242	2.8613	4.9797	4.3173		2.4580	6.2453	5.7413	2.5214	4.3171	5.1559	3.7819	1.4151	6.5590	2.7460	4.9458	6.2256	4.6730	1.0941	3.4479	7.1531	6.3621	2.1757	7.6362
C8	2.4751	3.7973	2.8613	1.4242	4.3173	4.9797	2.4580		5.7413	6.2453	4.3171	2.5214	3.7819	5.1559	1.4151	6.5590	4.9458	2.7460	4.6730	6.2256	3.4479	1.0941	6.3621	7.1531	2.1757	7.6362
C9	3.7973	2.4751	4.9797	4.3173	1.4242	2.8613	6.2453	5.7413		2.4580	5.1559	3.7819	2.5214	4.3171	6.5590	1.4151	6.2256	4.6730	2.7460	4.9458	7.1531	6.3621	1.0941	3.4479	7.6362	2.1757
C10	3.7973	2.4751	4.3173	4.9797	2.8613	1.4242	5.7413	6.2453	2.4580		3.7819	5.1559	4.3171	2.5214	6.5590	1.4151	4.6730	6.2256	4.9458	2.7460	6.3621	7.1531	3.4479	1.0941	7.6362	2.1757
C11	2.4983	2.8706	1.4562	3.8260	4.3177	2.4748	2.5214	4.3171	5.1559	3.7819		4.9962	5.1843	1.3839	3.8126	4.9420	1.0941	5.9659	6.2480	2.1548	2.7479	5.4112	6.2249	4.1254	4.6940	5.9117
C12	2.4983	2.8706	3.8260	1.4562	2.4748	4.3177	4.3171	2.5214	3.7819	5.1559	4.9962		1.3839	5.1843	3.8126	4.9420	5.9659	1.0941	2.1548	6.2480	5.4112	2.7479	4.1254	6.2249	4.6940	5.9117
C13	2.8706	2.4983	4.3177	2.4748	1.4562	3.8260	5.1559	3.7819	2.5214	4.3171	5.1843	1.3839		4.9962	4.9420	3.8126	6.2480	2.1548	1.0941	5.9659	6.2249	4.1254	2.7479	5.4112	5.9117	4.6940
C14	2.8706	2.4983	2.4748	4.3177	3.8260	1.4562	3.7819	5.1559	4.3171	2.5214	1.3839	5.1843	4.9962		4.9420	3.8126	2.1548	6.2480	5.9659	1.0941	4.1254	6.2249	5.4112	2.7479	5.9117	4.6940
C15	2.8500	4.2945	2.4673	2.4673	5.1728	5.1728	1.4151	1.4151	6.5590	6.5590	3.8126	3.8126	4.9420	4.9420		7.1444	4.1549	4.1549	5.9207	5.9207	2.1800	2.1800	7.3233	7.3233	1.0938	8.2382
C16	4.2945	2.8500	5.1728	5.1728	2.4673	2.4673	6.5590	6.5590	1.4151	1.4151	4.9420	4.9420	3.8126	3.8126	7.1444		5.9207	5.9207	4.1549	4.1549	7.3233	7.3233	2.1800	2.1800	8.2382	1.0938
H17	3.4816	3.9646	2.1986	4.6991	5.4117	3.4697	2.7460	4.9458	6.2256	4.6730	1.0941	5.9659	6.2480	2.1548	4.1549	5.9207		6.8842	7.3207	2.4902	2.5179	6.0234	7.3019	4.8349	4.8529	6.8402
H18	3.4816	3.9646	4.6991	2.1986	3.4697	5.4117	4.9458	2.7460	4.6730	6.2256	5.9659	1.0941	2.1548	6.2480	4.1549	5.9207	6.8842		2.4902	7.3207	6.0234	2.5179	4.8349	7.3019	4.8529	6.8402
H19	3.9646	3.4816	5.4117	3.4697	2.1986	4.6991	6.2256	4.6730	2.7460	4.9458	6.2480	2.1548	1.0941	5.9659	5.9207	4.1549	7.3207	2.4902		6.8842	7.3019	4.8349	2.5179	6.0234	6.8402	4.8529
H20	3.9646	3.4816	3.4697	5.4117	4.6991	2.1986	4.6730	6.2256	4.9458	2.7460	2.1548	6.2480	5.9659	1.0941	5.9207	4.1549	2.4902	7.3207	6.8842		4.8349	7.3019	6.0234	2.5179	6.8402	4.8529
H21	3.4657	4.6791	2.1788	3.9553	5.9530	4.9539	1.0941	3.4479	7.1531	6.3621	2.7479	5.4112	6.2249	4.1254	2.1800	7.3233	2.5179	6.0234	7.3019	4.8349		4.3494	8.1070	6.8415	2.5060	8.3740
H22	3.4657	4.6791	3.9553	2.1788	4.9539	5.9530	3.4479	1.0941	6.3621	7.1531	5.4112	2.7479	4.1254	6.2249	2.1800	7.3233	6.0234	2.5179	4.8349	7.3019	4.3494		6.8415	8.1070	2.5060	8.3740
H23	4.6791	3.4657	5.9530	4.9539	2.1788	3.9553	7.1531	6.3621	1.0941	3.4479	6.2249	4.1254	2.7479	5.4112	7.3233	2.1800	7.3019	4.8349	2.5179	6.0234	8.1070	6.8415		4.3494	8.3740	2.5060
H24	4.6791	3.4657	4.9539	5.9530	3.9553	2.1788	6.3621	7.1531	3.4479	1.0941	4.1254	6.2249	5.4112	2.7479	7.3233	2.1800	4.8349	7.3019	6.0234	2.5179	6.8415	8.1070	4.3494		8.3740	2.5060
H25	3.9437	5.3882	3.4545	3.4545	6.2397	6.2397	2.1757	2.1757	7.6362	7.6362	4.6940	4.6940	5.9117	5.9117	1.0938	8.2382	4.8529	4.8529	6.8402	6.8402	2.5060	2.5060	8.3740	8.3740		9.3320
H26	5.3882	3.9437	6.2397	6.2397	3.4545	3.4545	7.6362	7.6362	2.1757	2.1757	5.9117	5.9117	4.6940	4.6940	8.2382	1.0938	6.8402	6.8402	4.8529	4.8529	8.3740	8.3740	2.5060	2.5060	9.3320

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.038		C1	C2	C6	120.038
C1	C3	C7	119.083		C1	C3	C11	118.746
C1	C4	C8	119.083		C1	C4	C12	118.746
C2	C1	C3	120.038		C2	C1	C4	120.038
C2	C5	C9	119.083		C2	C5	C13	118.746
C2	C6	C10	119.083		C2	C6	C14	118.746
C3	C1	C4	119.923		C3	C7	C15	120.676
C3	C7	H21	119.230		C3	C11	C14	121.215
C3	C11	H17	118.418		C4	C8	C15	120.676
C4	C8	H22	119.230		C4	C12	C13	121.215
C4	C12	H18	118.418		C5	C2	C6	119.923
C5	C9	C16	120.676		C5	C9	H23	119.230
C5	C13	C12	121.215		C5	C13	H19	118.418
C6	C10	C16	120.676		C6	C10	H24	119.230
C6	C14	C11	121.215		C6	C14	H20	118.418
C7	C3	C11	122.171		C7	C15	C8	120.560
C7	C15	H25	119.720		C8	C4	C12	122.171
C8	C15	H25	119.720		C9	C5	C13	122.171
C9	C16	C10	120.560		C9	C16	H26	119.720
C10	C6	C14	122.171		C10	C16	H26	119.720
C11	C14	H20	120.367		C12	C13	H19	120.367
C13	C12	H18	120.367		C14	C11	H17	120.367
C15	C7	H21	120.094		C15	C8	H22	120.094
C16	C9	H23	120.094		C16	C10	H24	120.094

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.422
2	C	-0.422
3	C	0.450
4	C	0.450
5	C	0.450
6	C	0.450
7	C	-0.488
8	C	-0.488
9	C	-0.488
10	C	-0.488
11	C	-0.379
12	C	-0.379
13	C	-0.379
14	C	-0.379
15	C	-0.411
16	C	-0.411
17	H	0.341
18	H	0.341
19	H	0.341
20	H	0.341
21	H	0.334
22	H	0.334
23	H	0.334
24	H	0.334
25	H	0.314
26	H	0.314

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -98.547 0.000 0.000 y 0.000 -78.792 0.000 z 0.000 0.000 -78.360

Traceless   x y z x -19.971 0.000 0.000 y 0.000 9.661 0.000 z 0.000 0.000 10.310

Polar 3z2-r2 20.620 x2-y2 -19.755 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	9.157	0.000	0.000
y	0.000	30.171	0.000
z	0.000	0.000	42.777

<r²> (average value of r²) Ų

<r2>	644.470
(<r2>)1/2	25.386