All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-615.960565
Energy at 298.15K	-615.970833
HF Energy	-615.960565
Nuclear repulsion energy	968.091916

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/TZVP

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	3191	3081	0.00
2	Ag	3181	3071	0.00
3	Ag	3167	3057	0.00
4	Ag	1669	1611	0.00
5	Ag	1597	1542	0.00
6	Ag	1425	1376	0.00
7	Ag	1355	1308	0.00
8	Ag	1264	1220	0.00
9	Ag	1173	1133	0.00
10	Ag	1094	1056	0.00
11	Ag	818	790	0.00
12	Ag	597	576	0.00
13	Ag	414	400	0.00
14	Au	972	939	0.00
15	Au	896	865	0.00
16	Au	656	633	0.00
17	Au	396	382	0.00
18	Au	151	146	0.00
19	B1g	908	877	0.00
20	B1g	811	783	0.00
21	B1g	528	510	0.00
22	B1g	246	238	0.00
23	B1u	3191	3080	53.73
24	B1u	3167	3058	0.02
25	B1u	3163	3053	2.25
26	B1u	1634	1578	12.97
27	B1u	1484	1433	0.70
28	B1u	1464	1413	8.43
29	B1u	1273	1229	2.52
30	B1u	1117	1078	8.01
31	B1u	1019	984	1.72
32	B1u	837	808	4.12
33	B1u	707	682	0.02
34	B1u	509	492	3.01
35	B2g	981	948	0.00
36	B2g	966	932	0.00
37	B2g	804	776	0.00
38	B2g	754	728	0.00
39	B2g	565	545	0.00
40	B2g	500	482	0.00
41	B2g	259	250	0.00
42	B2u	3181	3071	64.18
43	B2u	3174	3064	12.86
44	B2u	1646	1589	2.31
45	B2u	1516	1464	3.56
46	B2u	1460	1409	3.12
47	B2u	1342	1296	5.87
48	B2u	1233	1191	0.02
49	B2u	1209	1168	13.83
50	B2u	1171	1130	0.45
51	B2u	983	949	0.00
52	B2u	557	537	2.48
53	B2u	361	349	1.76
54	B3g	3175	3065	0.00
55	B3g	3163	3054	0.00
56	B3g	1624	1568	0.00
57	B3g	1537	1484	0.00
58	B3g	1440	1390	0.00
59	B3g	1397	1348	0.00
60	B3g	1270	1226	0.00
61	B3g	1203	1161	0.00
62	B3g	1130	1091	0.00
63	B3g	753	727	0.00
64	B3g	511	493	0.00
65	B3g	464	448	0.00
66	B3u	972	939	1.28
67	B3u	847	818	127.41
68	B3u	756	730	15.46
69	B3u	692	668	25.17
70	B3u	486	470	2.10
71	B3u	211	204	9.28
72	B3u	98	95	0.55

Unscaled Zero Point Vibrational Energy (zpe) 45231.4 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 43666.4 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/TZVP

A	B	C
0.03387	0.01861	0.01201

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

Geometric Data calculated at B3LYP/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.712
C2	0.000	0.000	-0.712
C3	0.000	1.233	1.425
C4	0.000	-1.233	1.425
C5	0.000	-1.233	-1.425
C6	0.000	1.233	-1.425
C7	0.000	1.207	2.825
C8	0.000	-1.207	2.825
C9	0.000	-1.207	-2.825
C10	0.000	1.207	-2.825
C11	0.000	2.457	0.678
C12	0.000	-2.457	0.678
C13	0.000	-2.457	-0.678
C14	0.000	2.457	-0.678
C15	0.000	0.000	3.514
C16	0.000	0.000	-3.514
H17	0.000	3.393	1.225
H18	0.000	-3.393	1.225
H19	0.000	-3.393	-1.225
H20	0.000	3.393	-1.225
H21	0.000	2.143	3.372
H22	0.000	-2.143	3.372
H23	0.000	-2.143	-3.372
H24	0.000	2.143	-3.372
H25	0.000	0.000	4.597
H26	0.000	0.000	-4.597

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		1.4233	1.4245	1.4245	2.4671	2.4671	2.4340	2.4340	3.7372	3.7372	2.4576	2.4576	2.8232	2.8232	2.8019	4.2252	3.4320	3.4320	3.9072	3.9072	3.4159	3.4159	4.6114	4.6114	3.8852	5.3084
C2	1.4233		2.4671	2.4671	1.4245	1.4245	3.7372	3.7372	2.4340	2.4340	2.8232	2.8232	2.4576	2.4576	4.2252	2.8019	3.9072	3.9072	3.4320	3.4320	4.6114	4.6114	3.4159	3.4159	5.3084	3.8852
C3	1.4245	2.4671		2.4655	3.7690	2.8508	1.4002	2.8128	4.9011	4.2508	1.4346	3.7651	4.2476	2.4341	2.4249	5.0905	2.1699	4.6305	5.3317	3.4196	2.1485	3.8967	5.8658	4.8826	3.4026	6.1471
C4	1.4245	2.4671	2.4655		2.8508	3.7690	2.8128	1.4002	4.2508	4.9011	3.7651	1.4346	2.4341	4.2476	2.4249	5.0905	4.6305	2.1699	3.4196	5.3317	3.8967	2.1485	4.8826	5.8658	3.4026	6.1471
C5	2.4671	1.4245	3.7690	2.8508		2.4655	4.9011	4.2508	1.4002	2.8128	4.2476	2.4341	1.4346	3.7651	5.0905	2.4249	5.3317	3.4196	2.1699	4.6305	5.8658	4.8826	2.1485	3.8967	6.1471	3.4026
C6	2.4671	1.4245	2.8508	3.7690	2.4655		4.2508	4.9011	2.8128	1.4002	2.4341	4.2476	3.7651	1.4346	5.0905	2.4249	3.4196	5.3317	4.6305	2.1699	4.8826	5.8658	3.8967	2.1485	6.1471	3.4026
C7	2.4340	3.7372	1.4002	2.8128	4.9011	4.2508		2.4138	6.1446	5.6507	2.4847	4.2470	5.0697	3.7200	1.3894	6.4528	2.7095	4.8707	6.1293	4.6029	1.0839	3.3943	7.0444	6.2672	2.1435	7.5196
C8	2.4340	3.7372	2.8128	1.4002	4.2508	4.9011	2.4138		5.6507	6.1446	4.2470	2.4847	3.7200	5.0697	1.3894	6.4528	4.8707	2.7095	4.6029	6.1293	3.3943	1.0839	6.2672	7.0444	2.1435	7.5196
C9	3.7372	2.4340	4.9011	4.2508	1.4002	2.8128	6.1446	5.6507		2.4138	5.0697	3.7200	2.4847	4.2470	6.4528	1.3894	6.1293	4.6029	2.7095	4.8707	7.0444	6.2672	1.0839	3.3943	7.5196	2.1435
C10	3.7372	2.4340	4.2508	4.9011	2.8128	1.4002	5.6507	6.1446	2.4138		3.7200	5.0697	4.2470	2.4847	6.4528	1.3894	4.6029	6.1293	4.8707	2.7095	6.2672	7.0444	3.3943	1.0839	7.5196	2.1435
C11	2.4576	2.8232	1.4346	3.7651	4.2476	2.4341	2.4847	4.2470	5.0697	3.7200		4.9148	5.0986	1.3564	3.7521	4.8590	1.0841	5.8763	6.1526	2.1210	2.7116	5.3310	6.1290	4.0619	4.6254	5.8193
C12	2.4576	2.8232	3.7651	1.4346	2.4341	4.2476	4.2470	2.4847	3.7200	5.0697	4.9148		1.3564	5.0986	3.7521	4.8590	5.8763	1.0841	2.1210	6.1526	5.3310	2.7116	4.0619	6.1290	4.6254	5.8193
C13	2.8232	2.4576	4.2476	2.4341	1.4346	3.7651	5.0697	3.7200	2.4847	4.2470	5.0986	1.3564		4.9148	4.8590	3.7521	6.1526	2.1210	1.0841	5.8763	6.1290	4.0619	2.7116	5.3310	5.8193	4.6254
C14	2.8232	2.4576	2.4341	4.2476	3.7651	1.4346	3.7200	5.0697	4.2470	2.4847	1.3564	5.0986	4.9148		4.8590	3.7521	2.1210	6.1526	5.8763	1.0841	4.0619	6.1290	5.3310	2.7116	5.8193	4.6254
C15	2.8019	4.2252	2.4249	2.4249	5.0905	5.0905	1.3894	1.3894	6.4528	6.4528	3.7521	3.7521	4.8590	4.8590		7.0271	4.0930	4.0930	5.8284	5.8284	2.1478	2.1478	7.2109	7.2109	1.0832	8.1104
C16	4.2252	2.8019	5.0905	5.0905	2.4249	2.4249	6.4528	6.4528	1.3894	1.3894	4.8590	4.8590	3.7521	3.7521	7.0271		5.8284	5.8284	4.0930	4.0930	7.2109	7.2109	2.1478	2.1478	8.1104	1.0832
H17	3.4320	3.9072	2.1699	4.6305	5.3317	3.4196	2.7095	4.8707	6.1293	4.6029	1.0841	5.8763	6.1526	2.1210	4.0930	5.8284		6.7868	7.2156	2.4502	2.4840	5.9381	7.1960	4.7636	4.7837	6.7387
H18	3.4320	3.9072	4.6305	2.1699	3.4196	5.3317	4.8707	2.7095	4.6029	6.1293	5.8763	1.0841	2.1210	6.1526	4.0930	5.8284	6.7868		2.4502	7.2156	5.9381	2.4840	4.7636	7.1960	4.7837	6.7387
H19	3.9072	3.4320	5.3317	3.4196	2.1699	4.6305	6.1293	4.6029	2.7095	4.8707	6.1526	2.1210	1.0841	5.8763	5.8284	4.0930	7.2156	2.4502		6.7868	7.1960	4.7636	2.4840	5.9381	6.7387	4.7837
H20	3.9072	3.4320	3.4196	5.3317	4.6305	2.1699	4.6029	6.1293	4.8707	2.7095	2.1210	6.1526	5.8763	1.0841	5.8284	4.0930	2.4502	7.2156	6.7868		4.7636	7.1960	5.9381	2.4840	6.7387	4.7837
H21	3.4159	4.6114	2.1485	3.8967	5.8658	4.8826	1.0839	3.3943	7.0444	6.2672	2.7116	5.3310	6.1290	4.0619	2.1478	7.2109	2.4840	5.9381	7.1960	4.7636		4.2863	7.9901	6.7431	2.4687	8.2515
H22	3.4159	4.6114	3.8967	2.1485	4.8826	5.8658	3.3943	1.0839	6.2672	7.0444	5.3310	2.7116	4.0619	6.1290	2.1478	7.2109	5.9381	2.4840	4.7636	7.1960	4.2863		6.7431	7.9901	2.4687	8.2515
H23	4.6114	3.4159	5.8658	4.8826	2.1485	3.8967	7.0444	6.2672	1.0839	3.3943	6.1290	4.0619	2.7116	5.3310	7.2109	2.1478	7.1960	4.7636	2.4840	5.9381	7.9901	6.7431		4.2863	8.2515	2.4687
H24	4.6114	3.4159	4.8826	5.8658	3.8967	2.1485	6.2672	7.0444	3.3943	1.0839	4.0619	6.1290	5.3310	2.7116	7.2109	2.1478	4.7636	7.1960	5.9381	2.4840	6.7431	7.9901	4.2863		8.2515	2.4687
H25	3.8852	5.3084	3.4026	3.4026	6.1471	6.1471	2.1435	2.1435	7.5196	7.5196	4.6254	4.6254	5.8193	5.8193	1.0832	8.1104	4.7837	4.7837	6.7387	6.7387	2.4687	2.4687	8.2515	8.2515		9.1936
H26	5.3084	3.8852	6.1471	6.1471	3.4026	3.4026	7.5196	7.5196	2.1435	2.1435	5.8193	5.8193	4.6254	4.6254	8.1104	1.0832	6.7387	6.7387	4.7837	4.7837	8.2515	8.2515	2.4687	2.4687	9.1936

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	119.013		C1	C3	C11	118.540
C1	C4	C8	119.013		C1	C4	C12	118.540
C2	C1	C3	120.071		C2	C1	C4	120.071
C2	C5	C9	119.013		C2	C5	C13	118.540
C2	C6	C10	119.013		C2	C6	C14	118.540
C3	C1	C4	119.858		C3	C7	C15	120.752
C3	C7	H21	119.203		C3	C11	C14	121.389
C3	C11	H17	118.313		C4	C8	C15	120.752
C4	C8	H22	119.203		C4	C12	C13	121.389
C4	C12	H18	118.313		C5	C2	C6	119.858
C5	C9	C16	120.752		C5	C9	H23	119.203
C5	C13	C12	121.389		C5	C13	H19	118.313
C6	C10	C16	120.752		C6	C10	H24	119.203
C6	C14	C11	121.389		C6	C14	H20	118.313
C7	C3	C11	122.446		C7	C15	C8	120.612
C7	C15	H25	119.694		C8	C4	C12	122.446
C8	C15	H25	119.694		C9	C5	C13	122.446
C9	C16	C10	120.612		C9	C16	H26	119.694
C10	C6	C14	122.446		C10	C16	H26	119.694
C11	C14	H20	120.298		C12	C13	H19	120.298
C13	C12	H18	120.298		C14	C11	H17	120.298
C15	C7	H21	120.046		C15	C8	H22	120.046
C16	C9	H23	120.046		C16	C10	H24	120.046

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.165
2	C	0.165
3	C	0.003
4	C	0.003
5	C	0.003
6	C	0.003
7	C	-0.123
8	C	-0.123
9	C	-0.123
10	C	-0.123
11	C	-0.171
12	C	-0.171
13	C	-0.171
14	C	-0.171
15	C	-0.076
16	C	-0.076
17	H	0.096
18	H	0.096
19	H	0.096
20	H	0.096
21	H	0.099
22	H	0.099
23	H	0.099
24	H	0.099
25	H	0.101
26	H	0.101

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -99.485 0.000 0.000 y 0.000 -81.022 0.000 z 0.000 0.000 -81.010

Traceless   x y z x -18.469 0.000 0.000 y 0.000 9.226 0.000 z 0.000 0.000 9.243

Polar 3z2-r2 18.486 x2-y2 -18.463 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	12.326	0.000	0.000
y	0.000	30.197	0.000
z	0.000	0.000	42.337

<r²> (average value of r²) Ų

<r2>	834.576
(<r2>)1/2	28.889