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	-612.249691
HF Energy	-612.239117
Nuclear repulsion energy	967.393623

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	3078	0.00
2	Ag	3230	3067	0.00
3	Ag	3214	3052	0.00
4	Ag	1684	1599	0.00
5	Ag	1616	1534	0.00
6	Ag	1445	1372	0.00
7	Ag	1381	1312	0.00
8	Ag	1293	1228	0.00
9	Ag	1203	1143	0.00
10	Ag	1112	1056	0.00
11	Ag	840	797	0.00
12	Ag	602	572	0.00
13	Ag	425	404	0.00
14	Au	1021	970	0.00
15	Au	936	889	0.00
16	Au	706	671	0.00
17	Au	408	388	0.00
18	Au	155	148	0.00
19	B1g	949	901	0.00
20	B1g	832	790	0.00
21	B1g	536	509	0.00
22	B1g	254	241	0.00
23	B1u	3241	3078	39.59
24	B1u	3214	3052	0.09
25	B1u	3209	3047	0.54
26	B1u	1648	1565	16.82
27	B1u	1503	1428	1.37
28	B1u	1486	1412	13.22
29	B1u	1307	1241	6.01
30	B1u	1140	1082	6.31
31	B1u	1044	991	0.44
32	B1u	855	812	4.06
33	B1u	725	689	0.10
34	B1u	519	493	2.46
35	B2g	1033	981	0.00
36	B2g	1014	963	0.00
37	B2g	859	816	0.00
38	B2g	799	758	0.00
39	B2g	608	577	0.00
40	B2g	518	492	0.00
41	B2g	265	251	0.00
42	B2u	3230	3067	39.79
43	B2u	3221	3059	10.25
44	B2u	1664	1580	7.85
45	B2u	1539	1461	5.47
46	B2u	1486	1411	2.29
47	B2u	1363	1294	8.47
48	B2u	1254	1191	0.33
49	B2u	1246	1183	11.90
50	B2u	1211	1150	2.19
51	B2u	994	944	0.06
52	B2u	573	544	2.57
53	B2u	368	350	1.53
54	B3g	3221	3059	0.00
55	B3g	3209	3047	0.00
56	B3g	1634	1552	0.00
57	B3g	1558	1479	0.00
58	B3g	1475	1401	0.00
59	B3g	1410	1339	0.00
60	B3g	1307	1241	0.00
61	B3g	1240	1177	0.00
62	B3g	1153	1095	0.00
63	B3g	771	732	0.00
64	B3g	523	496	0.00
65	B3g	476	452	0.00
66	B3u	1026	975	2.84
67	B3u	880	835	161.10
68	B3u	772	733	14.75
69	B3u	740	703	50.63
70	B3u	505	479	3.04
71	B3u	213	202	13.91
72	B3u	101	96	0.96

Unscaled Zero Point Vibrational Energy (zpe) 46215.6 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 43886.3 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