All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-612.239117
Energy at 298.15K	-612.249731
HF Energy	-612.239117
Nuclear repulsion energy	967.393626

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 mPW1PW91/3-21G

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	3242	3094	0.00
2	Ag	3230	3083	0.00
3	Ag	3214	3068	0.00
4	Ag	1684	1608	0.00
5	Ag	1616	1543	0.00
6	Ag	1445	1379	0.00
7	Ag	1381	1319	0.00
8	Ag	1293	1234	0.00
9	Ag	1203	1149	0.00
10	Ag	1112	1062	0.00
11	Ag	840	801	0.00
12	Ag	602	575	0.00
13	Ag	425	406	0.00
14	Au	1021	975	0.00
15	Au	936	894	0.00
16	Au	706	674	0.00
17	Au	408	390	0.00
18	Au	155	148	0.00
19	B1g	949	906	0.00
20	B1g	832	794	0.00
21	B1g	536	511	0.00
22	B1g	254	243	0.00
23	B1u	3241	3094	39.59
24	B1u	3214	3068	0.09
25	B1u	3209	3063	0.54
26	B1u	1648	1573	16.82
27	B1u	1503	1435	1.37
28	B1u	1486	1419	13.22
29	B1u	1307	1248	6.01
30	B1u	1140	1088	6.31
31	B1u	1044	996	0.44
32	B1u	855	816	4.06
33	B1u	725	692	0.10
34	B1u	519	496	2.46
35	B2g	1033	986	0.00
36	B2g	1014	968	0.00
37	B2g	859	820	0.00
38	B2g	799	762	0.00
39	B2g	608	580	0.00
40	B2g	518	494	0.00
41	B2g	265	253	0.00
42	B2u	3230	3083	39.79
43	B2u	3221	3075	10.25
44	B2u	1664	1588	7.85
45	B2u	1539	1469	5.47
46	B2u	1486	1419	2.29
47	B2u	1363	1301	8.47
48	B2u	1254	1197	0.33
49	B2u	1246	1190	11.90
50	B2u	1211	1156	2.19
51	B2u	994	949	0.06
52	B2u	573	547	2.57
53	B2u	368	351	1.53
54	B3g	3221	3075	0.00
55	B3g	3209	3063	0.00
56	B3g	1634	1560	0.00
57	B3g	1558	1487	0.00
58	B3g	1475	1408	0.00
59	B3g	1410	1346	0.00
60	B3g	1307	1248	0.00
61	B3g	1240	1184	0.00
62	B3g	1153	1100	0.00
63	B3g	771	736	0.00
64	B3g	523	499	0.00
65	B3g	476	454	0.00
66	B3u	1026	980	2.84
67	B3u	880	840	161.10
68	B3u	772	737	14.75
69	B3u	740	706	50.63
70	B3u	505	482	3.04
71	B3u	213	203	13.91
72	B3u	101	96	0.96

Unscaled Zero Point Vibrational Energy (zpe) 46215.6 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 44117.4 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 mPW1PW91/3-21G

A	B	C
0.03380	0.01860	0.01200

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

Geometric Data calculated at mPW1PW91/3-21G

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	1.426
C4	0.000	-1.233	1.426
C5	0.000	-1.233	-1.426
C6	0.000	1.233	-1.426
C7	0.000	1.209	2.827
C8	0.000	-1.209	2.827
C9	0.000	-1.209	-2.827
C10	0.000	1.209	-2.827
C11	0.000	2.461	0.679
C12	0.000	-2.461	0.679
C13	0.000	-2.461	-0.679
C14	0.000	2.461	-0.679
C15	0.000	0.000	3.515
C16	0.000	0.000	-3.515
H17	0.000	3.394	1.230
H18	0.000	-3.394	1.230
H19	0.000	-3.394	-1.230
H20	0.000	3.394	-1.230
H21	0.000	2.146	3.371
H22	0.000	-2.146	3.371
H23	0.000	-2.146	-3.371
H24	0.000	2.146	-3.371
H25	0.000	0.000	4.598
H26	0.000	0.000	-4.598

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		1.4240	1.4246	1.4246	2.4676	2.4676	2.4357	2.4357	3.7393	3.7393	2.4608	2.4608	2.8265	2.8265	2.8031	4.2271	3.4335	3.4335	3.9106	3.9106	3.4172	3.4172	4.6128	4.6128	3.8864	5.3103
C2	1.4240		2.4676	2.4676	1.4246	1.4246	3.7393	3.7393	2.4357	2.4357	2.8265	2.8265	2.4608	2.4608	4.2271	2.8031	3.9106	3.9106	3.4335	3.4335	4.6128	4.6128	3.4172	3.4172	5.3103	3.8864
C3	1.4246	2.4676		2.4659	3.7696	2.8511	1.4012	2.8152	4.9034	4.2522	1.4369	3.7683	4.2510	2.4363	2.4262	5.0922	2.1701	4.6313	5.3351	3.4241	2.1492	3.8993	5.8674	4.8828	3.4039	6.1488
C4	1.4246	2.4676	2.4659		2.8511	3.7696	2.8152	1.4012	4.2522	4.9034	3.7683	1.4369	2.4363	4.2510	2.4262	5.0922	4.6313	2.1701	3.4241	5.3351	3.8993	2.1492	4.8828	5.8674	3.4039	6.1488
C5	2.4676	1.4246	3.7696	2.8511		2.4659	4.9034	4.2522	1.4012	2.8152	4.2510	2.4363	1.4369	3.7683	5.0922	2.4262	5.3351	3.4241	2.1701	4.6313	5.8674	4.8828	2.1492	3.8993	6.1488	3.4039
C6	2.4676	1.4246	2.8511	3.7696	2.4659		4.2522	4.9034	2.8152	1.4012	2.4363	4.2510	3.7683	1.4369	5.0922	2.4262	3.4241	5.3351	4.6313	2.1701	4.8828	5.8674	3.8993	2.1492	6.1488	3.4039
C7	2.4357	3.7393	1.4012	2.8152	4.9034	4.2522		2.4178	6.1484	5.6531	2.4858	4.2518	5.0748	3.7222	1.3912	6.4558	2.7062	4.8720	6.1356	4.6079	1.0841	3.3992	7.0475	6.2680	2.1449	7.5227
C8	2.4357	3.7393	2.8152	1.4012	4.2522	4.9034	2.4178		5.6531	6.1484	4.2518	2.4858	3.7222	5.0748	1.3912	6.4558	4.8720	2.7062	4.6079	6.1356	3.3992	1.0841	6.2680	7.0475	2.1449	7.5227
C9	3.7393	2.4357	4.9034	4.2522	1.4012	2.8152	6.1484	5.6531		2.4178	5.0748	3.7222	2.4858	4.2518	6.4558	1.3912	6.1356	4.6079	2.7062	4.8720	7.0475	6.2680	1.0841	3.3992	7.5227	2.1449
C10	3.7393	2.4357	4.2522	4.9034	2.8152	1.4012	5.6531	6.1484	2.4178		3.7222	5.0748	4.2518	2.4858	6.4558	1.3912	4.6079	6.1356	4.8720	2.7062	6.2680	7.0475	3.3992	1.0841	7.5227	2.1449
C11	2.4608	2.8265	1.4369	3.7683	4.2510	2.4363	2.4858	4.2518	5.0748	3.7222		4.9212	5.1051	1.3577	3.7548	4.8625	1.0842	5.8807	6.1582	2.1251	2.7104	5.3359	6.1340	4.0620	4.6278	5.8227
C12	2.4608	2.8265	3.7683	1.4369	2.4363	4.2510	4.2518	2.4858	3.7222	5.0748	4.9212		1.3577	5.1051	3.7548	4.8625	5.8807	1.0842	2.1251	6.1582	5.3359	2.7104	4.0620	6.1340	4.6278	5.8227
C13	2.8265	2.4608	4.2510	2.4363	1.4369	3.7683	5.0748	3.7222	2.4858	4.2518	5.1051	1.3577		4.9212	4.8625	3.7548	6.1582	2.1251	1.0842	5.8807	6.1340	4.0620	2.7104	5.3359	5.8227	4.6278
C14	2.8265	2.4608	2.4363	4.2510	3.7683	1.4369	3.7222	5.0748	4.2518	2.4858	1.3577	5.1051	4.9212		4.8625	3.7548	2.1251	6.1582	5.8807	1.0842	4.0620	6.1340	5.3359	2.7104	5.8227	4.6278
C15	2.8031	4.2271	2.4262	2.4262	5.0922	5.0922	1.3912	1.3912	6.4558	6.4558	3.7548	3.7548	4.8625	4.8625		7.0302	4.0916	4.0916	5.8343	5.8343	2.1512	2.1512	7.2129	7.2129	1.0832	8.1135
C16	4.2271	2.8031	5.0922	5.0922	2.4262	2.4262	6.4558	6.4558	1.3912	1.3912	4.8625	4.8625	3.7548	3.7548	7.0302		5.8343	5.8343	4.0916	4.0916	7.2129	7.2129	2.1512	2.1512	8.1135	1.0832
H17	3.4335	3.9106	2.1701	4.6313	5.3351	3.4241	2.7062	4.8720	6.1356	4.6079	1.0842	5.8807	6.1582	2.1251	4.0916	5.8343		6.7884	7.2205	2.4604	2.4779	5.9398	7.2020	4.7674	4.7817	6.7448
H18	3.4335	3.9106	4.6313	2.1701	3.4241	5.3351	4.8720	2.7062	4.6079	6.1356	5.8807	1.0842	2.1251	6.1582	4.0916	5.8343	6.7884		2.4604	7.2205	5.9398	2.4779	4.7674	7.2020	4.7817	6.7448
H19	3.9106	3.4335	5.3351	3.4241	2.1701	4.6313	6.1356	4.6079	2.7062	4.8720	6.1582	2.1251	1.0842	5.8807	5.8343	4.0916	7.2205	2.4604		6.7884	7.2020	4.7674	2.4779	5.9398	6.7448	4.7817
H20	3.9106	3.4335	3.4241	5.3351	4.6313	2.1701	4.6079	6.1356	4.8720	2.7062	2.1251	6.1582	5.8807	1.0842	5.8343	4.0916	2.4604	7.2205	6.7884		4.7674	7.2020	5.9398	2.4779	6.7448	4.7817
H21	3.4172	4.6128	2.1492	3.8993	5.8674	4.8828	1.0841	3.3992	7.0475	6.2680	2.7104	5.3359	6.1340	4.0620	2.1512	7.2129	2.4779	5.9398	7.2020	4.7674		4.2927	7.9926	6.7420	2.4725	8.2533
H22	3.4172	4.6128	3.8993	2.1492	4.8828	5.8674	3.3992	1.0841	6.2680	7.0475	5.3359	2.7104	4.0620	6.1340	2.1512	7.2129	5.9398	2.4779	4.7674	7.2020	4.2927		6.7420	7.9926	2.4725	8.2533
H23	4.6128	3.4172	5.8674	4.8828	2.1492	3.8993	7.0475	6.2680	1.0841	3.3992	6.1340	4.0620	2.7104	5.3359	7.2129	2.1512	7.2020	4.7674	2.4779	5.9398	7.9926	6.7420		4.2927	8.2533	2.4725
H24	4.6128	3.4172	4.8828	5.8674	3.8993	2.1492	6.2680	7.0475	3.3992	1.0841	4.0620	6.1340	5.3359	2.7104	7.2129	2.1512	4.7674	7.2020	5.9398	2.4779	6.7420	7.9926	4.2927		8.2533	2.4725
H25	3.8864	5.3103	3.4039	3.4039	6.1488	6.1488	2.1449	2.1449	7.5227	7.5227	4.6278	4.6278	5.8227	5.8227	1.0832	8.1135	4.7817	4.7817	6.7448	6.7448	2.4725	2.4725	8.2533	8.2533		9.1967
H26	5.3103	3.8864	6.1488	6.1488	3.4039	3.4039	7.5227	7.5227	2.1449	2.1449	5.8227	5.8227	4.6278	4.6278	8.1135	1.0832	6.7448	6.7448	4.7817	4.7817	8.2533	8.2533	2.4725	2.4725	9.1967

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.060		C1	C2	C6	120.060
C1	C3	C7	119.076		C1	C3	C11	118.631
C1	C4	C8	119.076		C1	C4	C12	118.631
C2	C1	C3	120.060		C2	C1	C4	120.060
C2	C5	C9	119.076		C2	C5	C13	118.631
C2	C6	C10	119.076		C2	C6	C14	118.631
C3	C1	C4	119.880		C3	C7	C15	120.649
C3	C7	H21	119.163		C3	C11	C14	121.309
C3	C11	H17	118.126		C4	C8	C15	120.649
C4	C8	H22	119.163		C4	C12	C13	121.309
C4	C12	H18	118.126		C5	C2	C6	119.880
C5	C9	C16	120.649		C5	C9	H23	119.163
C5	C13	C12	121.309		C5	C13	H19	118.126
C6	C10	C16	120.649		C6	C10	H24	119.163
C6	C14	C11	121.309		C6	C14	H20	118.126
C7	C3	C11	122.293		C7	C15	C8	120.669
C7	C15	H25	119.665		C8	C4	C12	122.293
C8	C15	H25	119.665		C9	C5	C13	122.293
C9	C16	C10	120.669		C9	C16	H26	119.665
C10	C6	C14	122.293		C10	C16	H26	119.665
C11	C14	H20	120.565		C12	C13	H19	120.565
C13	C12	H18	120.565		C14	C11	H17	120.565
C15	C7	H21	120.188		C15	C8	H22	120.188
C16	C9	H23	120.188		C16	C10	H24	120.188

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.014
2	C	-0.014
3	C	-0.024
4	C	-0.024
5	C	-0.024
6	C	-0.024
7	C	-0.214
8	C	-0.214
9	C	-0.214
10	C	-0.214
11	C	-0.201
12	C	-0.201
13	C	-0.201
14	C	-0.201
15	C	-0.215
16	C	-0.215
17	H	0.222
18	H	0.222
19	H	0.222
20	H	0.222
21	H	0.220
22	H	0.220
23	H	0.220
24	H	0.220
25	H	0.225
26	H	0.225

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -101.231 0.000 0.000 y 0.000 -76.586 0.000 z 0.000 0.000 -76.125

Traceless   x y z x -24.875 0.000 0.000 y 0.000 12.091 0.000 z 0.000 0.000 12.784

Polar 3z2-r2 25.568 x2-y2 -24.644 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	5.349	0.000	0.000
y	0.000	26.808	0.000
z	0.000	0.000	38.044

<r²> (average value of r²) Ų

<r2>	833.979
(<r2>)1/2	28.879