All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-615.030553
Energy at 298.15K	-615.040607
HF Energy	-615.030553
Nuclear repulsion energy	960.033751

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 PBEPBE/cc-pVDZ

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	3131	3113	0.00
2	Ag	3120	3102	0.00
3	Ag	3105	3087	0.00
4	Ag	1635	1625	0.00
5	Ag	1557	1548	0.00
6	Ag	1417	1409	0.00
7	Ag	1317	1310	0.00
8	Ag	1244	1237	0.00
9	Ag	1120	1114	0.00
10	Ag	1064	1058	0.00
11	Ag	787	782	0.00
12	Ag	587	584	0.00
13	Ag	399	397	0.00
14	Au	952	946	0.00
15	Au	878	873	0.00
16	Au	682	678	0.00
17	Au	391	389	0.00
18	Au	148	147	0.00
19	B1g	892	887	0.00
20	B1g	799	795	0.00
21	B1g	530	527	0.00
22	B1g	242	241	0.00
23	B1u	3130	3112	52.54
24	B1u	3105	3087	0.03
25	B1u	3101	3083	3.37
26	B1u	1601	1591	9.69
27	B1u	1455	1446	3.11
28	B1u	1406	1398	8.06
29	B1u	1223	1216	3.18
30	B1u	1082	1076	9.13
31	B1u	982	976	0.80
32	B1u	806	802	2.75
33	B1u	683	680	0.00
34	B1u	489	487	2.55
35	B2g	961	955	0.00
36	B2g	946	940	0.00
37	B2g	880	875	0.00
38	B2g	765	760	0.00
39	B2g	574	570	0.00
40	B2g	502	499	0.00
41	B2g	257	255	0.00
42	B2u	3120	3102	58.16
43	B2u	3112	3094	18.95
44	B2u	1609	1600	3.36
45	B2u	1488	1479	1.80
46	B2u	1417	1408	2.73
47	B2u	1365	1357	5.41
48	B2u	1205	1198	0.78
49	B2u	1156	1149	16.95
50	B2u	1130	1124	0.68
51	B2u	962	956	0.01
52	B2u	534	530	2.14
53	B2u	348	346	1.49
54	B3g	3112	3094	0.00
55	B3g	3101	3083	0.00
56	B3g	1594	1585	0.00
57	B3g	1497	1488	0.00
58	B3g	1417	1408	0.00
59	B3g	1373	1365	0.00
60	B3g	1211	1204	0.00
61	B3g	1154	1148	0.00
62	B3g	1091	1085	0.00
63	B3g	724	720	0.00
64	B3g	492	489	0.00
65	B3g	447	445	0.00
66	B3u	953	948	0.79
67	B3u	847	842	61.14
68	B3u	737	732	5.15
69	B3u	721	717	40.52
70	B3u	488	485	0.92
71	B3u	210	209	7.43
72	B3u	96	96	0.47

Unscaled Zero Point Vibrational Energy (zpe) 44326.9 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 44069.8 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 PBEPBE/cc-pVDZ

A	B	C
0.03336	0.01830	0.01182

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.715
C2	0.000	0.000	-0.715
C3	0.000	1.244	1.436
C4	0.000	-1.244	1.436
C5	0.000	-1.244	-1.436
C6	0.000	1.244	-1.436
C7	0.000	1.217	2.849
C8	0.000	-1.217	2.849
C9	0.000	-1.217	-2.849
C10	0.000	1.217	-2.849
C11	0.000	2.474	0.687
C12	0.000	-2.474	0.687
C13	0.000	-2.474	-0.687
C14	0.000	2.474	-0.687
C15	0.000	0.000	3.543
C16	0.000	0.000	-3.543
H17	0.000	3.423	1.243
H18	0.000	-3.423	1.243
H19	0.000	-3.423	-1.243
H20	0.000	3.423	-1.243
H21	0.000	2.170	3.400
H22	0.000	-2.170	3.400
H23	0.000	-2.170	-3.400
H24	0.000	2.170	-3.400
H25	0.000	0.000	4.643
H26	0.000	0.000	-4.643

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		1.4308	1.4371	1.4371	2.4847	2.4847	2.4561	2.4561	3.7661	3.7661	2.4737	2.4737	2.8434	2.8434	2.8280	4.2588	3.4638	3.4638	3.9440	3.9440	3.4519	3.4519	4.6525	4.6525	3.9279	5.3587
C2	1.4308		2.4847	2.4847	1.4371	1.4371	3.7661	3.7661	2.4561	2.4561	2.8434	2.8434	2.4737	2.4737	4.2588	2.8280	3.9440	3.9440	3.4638	3.4638	4.6525	4.6525	3.4519	3.4519	5.3587	3.9279
C3	1.4371	2.4847		2.4871	3.7988	2.8714	1.4132	2.8376	4.9407	4.2844	1.4400	3.7918	4.2804	2.4531	2.4473	5.1321	2.1883	4.6710	5.3811	3.4536	2.1719	3.9382	5.9191	4.9238	3.4402	6.2049
C4	1.4371	2.4847	2.4871		2.8714	3.7988	2.8376	1.4132	4.2844	4.9407	3.7918	1.4400	2.4531	4.2804	2.4473	5.1321	4.6710	2.1883	3.4536	5.3811	3.9382	2.1719	4.9238	5.9191	3.4402	6.2049
C5	2.4847	1.4371	3.7988	2.8714		2.4871	4.9407	4.2844	1.4132	2.8376	4.2804	2.4531	1.4400	3.7918	5.1321	2.4473	5.3811	3.4536	2.1883	4.6710	5.9191	4.9238	2.1719	3.9382	6.2049	3.4402
C6	2.4847	1.4371	2.8714	3.7988	2.4871		4.2844	4.9407	2.8376	1.4132	2.4531	4.2804	3.7918	1.4400	5.1321	2.4473	3.4536	5.3811	4.6710	2.1883	4.9238	5.9191	3.9382	2.1719	6.2049	3.4402
C7	2.4561	3.7661	1.4132	2.8376	4.9407	4.2844		2.4345	6.1956	5.6972	2.5003	4.2773	5.1109	3.7520	1.4016	6.5069	2.7285	4.9106	6.1869	4.6485	1.1006	3.4315	7.1077	6.3210	2.1686	7.5902
C8	2.4561	3.7661	2.8376	1.4132	4.2844	4.9407	2.4345		5.6972	6.1956	4.2773	2.5003	3.7520	5.1109	1.4016	6.5069	4.9106	2.7285	4.6485	6.1869	3.4315	1.1006	6.3210	7.1077	2.1686	7.5902
C9	3.7661	2.4561	4.9407	4.2844	1.4132	2.8376	6.1956	5.6972		2.4345	5.1109	3.7520	2.5003	4.2773	6.5069	1.4016	6.1869	4.6485	2.7285	4.9106	7.1077	6.3210	1.1006	3.4315	7.5902	2.1686
C10	3.7661	2.4561	4.2844	4.9407	2.8376	1.4132	5.6972	6.1956	2.4345		3.7520	5.1109	4.2773	2.5003	6.5069	1.4016	4.6485	6.1869	4.9106	2.7285	6.3210	7.1077	3.4315	1.1006	7.5902	2.1686
C11	2.4737	2.8434	1.4400	3.7918	4.2804	2.4531	2.5003	4.2773	5.1109	3.7520		4.9471	5.1343	1.3736	3.7787	4.9004	1.1007	5.9232	6.2047	2.1510	2.7304	5.3779	6.1857	4.0983	4.6661	5.8761
C12	2.4737	2.8434	3.7918	1.4400	2.4531	4.2804	4.2773	2.5003	3.7520	5.1109	4.9471		1.3736	5.1343	3.7787	4.9004	5.9232	1.1007	2.1510	6.2047	5.3779	2.7304	4.0983	6.1857	4.6661	5.8761
C13	2.8434	2.4737	4.2804	2.4531	1.4400	3.7918	5.1109	3.7520	2.5003	4.2773	5.1343	1.3736		4.9471	4.9004	3.7787	6.2047	2.1510	1.1007	5.9232	6.1857	4.0983	2.7304	5.3779	5.8761	4.6661
C14	2.8434	2.4737	2.4531	4.2804	3.7918	1.4400	3.7520	5.1109	4.2773	2.5003	1.3736	5.1343	4.9471		4.9004	3.7787	2.1510	6.2047	5.9232	1.1007	4.0983	6.1857	5.3779	2.7304	5.8761	4.6661
C15	2.8280	4.2588	2.4473	2.4473	5.1321	5.1321	1.4016	1.4016	6.5069	6.5069	3.7787	3.7787	4.9004	4.9004		7.0869	4.1245	4.1245	5.8847	5.8847	2.1743	2.1743	7.2747	7.2747	1.0999	8.1867
C16	4.2588	2.8280	5.1321	5.1321	2.4473	2.4473	6.5069	6.5069	1.4016	1.4016	4.9004	4.9004	3.7787	3.7787	7.0869		5.8847	5.8847	4.1245	4.1245	7.2747	7.2747	2.1743	2.1743	8.1867	1.0999
H17	3.4638	3.9440	2.1883	4.6710	5.3811	3.4536	2.7285	4.9106	6.1869	4.6485	1.1007	5.9232	6.2047	2.1510	4.1245	5.8847		6.8468	7.2842	2.4861	2.4951	5.9946	7.2693	4.8096	4.8251	6.8095
H18	3.4638	3.9440	4.6710	2.1883	3.4536	5.3811	4.9106	2.7285	4.6485	6.1869	5.9232	1.1007	2.1510	6.2047	4.1245	5.8847	6.8468		2.4861	7.2842	5.9946	2.4951	4.8096	7.2693	4.8251	6.8095
H19	3.9440	3.4638	5.3811	3.4536	2.1883	4.6710	6.1869	4.6485	2.7285	4.9106	6.2047	2.1510	1.1007	5.9232	5.8847	4.1245	7.2842	2.4861		6.8468	7.2693	4.8096	2.4951	5.9946	6.8095	4.8251
H20	3.9440	3.4638	3.4536	5.3811	4.6710	2.1883	4.6485	6.1869	4.9106	2.7285	2.1510	6.2047	5.9232	1.1007	5.8847	4.1245	2.4861	7.2842	6.8468		4.8096	7.2693	5.9946	2.4951	6.8095	4.8251
H21	3.4519	4.6525	2.1719	3.9382	5.9191	4.9238	1.1006	3.4315	7.1077	6.3210	2.7304	5.3779	6.1857	4.0983	2.1743	7.2747	2.4951	5.9946	7.2693	4.8096		4.3392	8.0669	6.8004	2.5005	8.3310
H22	3.4519	4.6525	3.9382	2.1719	4.9238	5.9191	3.4315	1.1006	6.3210	7.1077	5.3779	2.7304	4.0983	6.1857	2.1743	7.2747	5.9946	2.4951	4.8096	7.2693	4.3392		6.8004	8.0669	2.5005	8.3310
H23	4.6525	3.4519	5.9191	4.9238	2.1719	3.9382	7.1077	6.3210	1.1006	3.4315	6.1857	4.0983	2.7304	5.3779	7.2747	2.1743	7.2693	4.8096	2.4951	5.9946	8.0669	6.8004		4.3392	8.3310	2.5005
H24	4.6525	3.4519	4.9238	5.9191	3.9382	2.1719	6.3210	7.1077	3.4315	1.1006	4.0983	6.1857	5.3779	2.7304	7.2747	2.1743	4.8096	7.2693	5.9946	2.4951	6.8004	8.0669	4.3392		8.3310	2.5005
H25	3.9279	5.3587	3.4402	3.4402	6.2049	6.2049	2.1686	2.1686	7.5902	7.5902	4.6661	4.6661	5.8761	5.8761	1.0999	8.1867	4.8251	4.8251	6.8095	6.8095	2.5005	2.5005	8.3310	8.3310		9.2866
H26	5.3587	3.9279	6.2049	6.2049	3.4402	3.4402	7.5902	7.5902	2.1686	2.1686	5.8761	5.8761	4.6661	4.6661	8.1867	1.0999	6.8095	6.8095	4.8251	4.8251	8.3310	8.3310	2.5005	2.5005	9.2866

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.080		C1	C2	C6	120.080
C1	C3	C7	119.014		C1	C3	C11	118.586
C1	C4	C8	119.014		C1	C4	C12	118.586
C2	C1	C3	120.080		C2	C1	C4	120.080
C2	C5	C9	119.014		C2	C5	C13	118.586
C2	C6	C10	119.014		C2	C6	C14	118.586
C3	C1	C4	119.840		C3	C7	C15	120.784
C3	C7	H21	119.014		C3	C11	C14	121.334
C3	C11	H17	118.311		C4	C8	C15	120.784
C4	C8	H22	119.014		C4	C12	C13	121.334
C4	C12	H18	118.311		C5	C2	C6	119.840
C5	C9	C16	120.784		C5	C9	H23	119.014
C5	C13	C12	121.334		C5	C13	H19	118.311
C6	C10	C16	120.784		C6	C10	H24	119.014
C6	C14	C11	121.334		C6	C14	H20	118.311
C7	C3	C11	122.400		C7	C15	C8	120.565
C7	C15	H25	119.718		C8	C4	C12	122.400
C8	C15	H25	119.718		C9	C5	C13	122.400
C9	C16	C10	120.565		C9	C16	H26	119.718
C10	C6	C14	122.400		C10	C16	H26	119.718
C11	C14	H20	120.354		C12	C13	H19	120.354
C13	C12	H18	120.354		C14	C11	H17	120.354
C15	C7	H21	120.202		C15	C8	H22	120.202
C16	C9	H23	120.202		C16	C10	H24	120.202

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.086
2	C	0.086
3	C	0.008
4	C	0.008
5	C	0.008
6	C	0.008
7	C	-0.002
8	C	-0.002
9	C	-0.002
10	C	-0.002
11	C	0.013
12	C	0.013
13	C	0.013
14	C	0.013
15	C	0.052
16	C	0.052
17	H	-0.038
18	H	-0.038
19	H	-0.038
20	H	-0.038
21	H	-0.039
22	H	-0.039
23	H	-0.039
24	H	-0.039
25	H	-0.021
26	H	-0.021

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -97.828 0.000 0.000 y 0.000 -80.319 0.000 z 0.000 0.000 -79.897

Traceless   x y z x -17.720 0.000 0.000 y 0.000 8.543 0.000 z 0.000 0.000 9.177

Polar 3z2-r2 18.354 x2-y2 -17.509 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	8.333	0.000	0.000
y	0.000	30.799	0.000
z	0.000	0.000	42.997

<r²> (average value of r²) Ų

<r2>	846.851
(<r2>)1/2	29.101