All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-607.624642
Energy at 298.15K	-607.634285
HF Energy	-607.624642
Nuclear repulsion energy	959.500322

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 PBE1PBE/STO-3G

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	3525	3109	0.00
2	Ag	3519	3104	0.00
3	Ag	3501	3088	0.00
4	Ag	1804	1592	0.00
5	Ag	1732	1528	0.00
6	Ag	1543	1361	0.00
7	Ag	1442	1272	0.00
8	Ag	1352	1193	0.00
9	Ag	1239	1093	0.00
10	Ag	1164	1027	0.00
11	Ag	853	753	0.00
12	Ag	629	555	0.00
13	Ag	425	375	0.00
14	Au	1063	938	0.00
15	Au	981	866	0.00
16	Au	725	640	0.00
17	Au	414	365	0.00
18	Au	159	140	0.00
19	B1g	988	871	0.00
20	B1g	875	772	0.00
21	B1g	552	487	0.00
22	B1g	259	229	0.00
23	B1u	3524	3109	35.59
24	B1u	3501	3088	1.76
25	B1u	3497	3085	38.14
26	B1u	1770	1562	9.46
27	B1u	1598	1410	6.67
28	B1u	1566	1381	21.53
29	B1u	1352	1192	6.63
30	B1u	1186	1046	0.21
31	B1u	1070	944	1.42
32	B1u	875	772	2.55
33	B1u	735	648	1.93
34	B1u	524	462	0.40
35	B2g	1067	941	0.00
36	B2g	1058	934	0.00
37	B2g	894	789	0.00
38	B2g	842	742	0.00
39	B2g	618	545	0.00
40	B2g	534	471	0.00
41	B2g	271	239	0.00
42	B2u	3519	3104	5.27
43	B2u	3511	3097	18.51
44	B2u	1787	1576	12.40
45	B2u	1644	1450	2.98
46	B2u	1573	1388	7.01
47	B2u	1407	1241	4.60
48	B2u	1312	1157	0.02
49	B2u	1275	1125	6.05
50	B2u	1234	1088	0.09
51	B2u	1038	916	5.33
52	B2u	571	504	2.73
53	B2u	368	325	0.47
54	B3g	3511	3097	0.00
55	B3g	3498	3085	0.00
56	B3g	1760	1552	0.00
57	B3g	1659	1463	0.00
58	B3g	1531	1351	0.00
59	B3g	1478	1304	0.00
60	B3g	1341	1183	0.00
61	B3g	1271	1121	0.00
62	B3g	1189	1049	0.00
63	B3g	782	690	0.00
64	B3g	523	461	0.00
65	B3g	479	422	0.00
66	B3u	1060	935	0.46
67	B3u	907	800	55.07
68	B3u	811	715	6.80
69	B3u	765	675	11.75
70	B3u	516	455	0.78
71	B3u	222	196	4.18
72	B3u	103	90	0.32

Unscaled Zero Point Vibrational Energy (zpe) 48935.3 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 43165.8 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 PBE1PBE/STO-3G

A	B	C
0.03324	0.01830	0.01180

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.720
C2	0.000	0.000	-0.720
C3	0.000	1.242	1.438
C4	0.000	-1.242	1.438
C5	0.000	-1.242	-1.438
C6	0.000	1.242	-1.438
C7	0.000	1.216	2.850
C8	0.000	-1.216	2.850
C9	0.000	-1.216	-2.850
C10	0.000	1.216	-2.850
C11	0.000	2.483	0.681
C12	0.000	-2.483	0.681
C13	0.000	-2.483	-0.681
C14	0.000	2.483	-0.681
C15	0.000	0.000	3.543
C16	0.000	0.000	-3.543
H17	0.000	3.426	1.240
H18	0.000	-3.426	1.240
H19	0.000	-3.426	-1.240
H20	0.000	3.426	-1.240
H21	0.000	2.163	3.401
H22	0.000	-2.163	3.401
H23	0.000	-2.163	-3.401
H24	0.000	2.163	-3.401
H25	0.000	0.000	4.638
H26	0.000	0.000	-4.638

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		1.4399	1.4343	1.4343	2.4896	2.4896	2.4530	2.4530	3.7715	3.7715	2.4834	2.4834	2.8512	2.8512	2.8226	4.2625	3.4649	3.4649	3.9468	3.9468	3.4451	3.4451	4.6544	4.6544	3.9181	5.3580
C2	1.4399		2.4896	2.4896	1.4343	1.4343	3.7715	3.7715	2.4530	2.4530	2.8512	2.8512	2.4834	2.4834	4.2625	2.8226	3.9468	3.9468	3.4649	3.4649	4.6544	4.6544	3.4451	3.4451	5.3580	3.9181
C3	1.4343	2.4896		2.4833	3.7996	2.8757	1.4124	2.8349	4.9425	4.2880	1.4538	3.8008	4.2854	2.4560	2.4436	5.1328	2.1929	4.6715	5.3811	3.4558	2.1688	3.9304	5.9169	4.9260	3.4326	6.2014
C4	1.4343	2.4896	2.4833		2.8757	3.7996	2.8349	1.4124	4.2880	4.9425	3.8008	1.4538	2.4560	4.2854	2.4436	5.1328	4.6715	2.1929	3.4558	5.3811	3.9304	2.1688	4.9260	5.9169	3.4326	6.2014
C5	2.4896	1.4343	3.7996	2.8757		2.4833	4.9425	4.2880	1.4124	2.8349	4.2854	2.4560	1.4538	3.8008	5.1328	2.4436	5.3811	3.4558	2.1929	4.6715	5.9169	4.9260	2.1688	3.9304	6.2014	3.4326
C6	2.4896	1.4343	2.8757	3.7996	2.4833		4.2880	4.9425	2.8349	1.4124	2.4560	4.2854	3.8008	1.4538	5.1328	2.4436	3.4558	5.3811	4.6715	2.1929	4.9260	5.9169	3.9304	2.1688	6.2014	3.4326
C7	2.4530	3.7715	1.4124	2.8349	4.9425	4.2880		2.4328	6.1976	5.7001	2.5115	4.2883	5.1144	3.7517	1.3997	6.5073	2.7335	4.9133	6.1871	4.6488	1.0956	3.4243	7.1063	6.3225	2.1625	7.5862
C8	2.4530	3.7715	2.8349	1.4124	4.2880	4.9425	2.4328		5.7001	6.1976	4.2883	2.5115	3.7517	5.1144	1.3997	6.5073	4.9133	2.7335	4.6488	6.1871	3.4243	1.0956	6.3225	7.1063	2.1625	7.5862
C9	3.7715	2.4530	4.9425	4.2880	1.4124	2.8349	6.1976	5.7001		2.4328	5.1144	3.7517	2.5115	4.2883	6.5073	1.3997	6.1871	4.6488	2.7335	4.9133	7.1063	6.3225	1.0956	3.4243	7.5862	2.1625
C10	3.7715	2.4530	4.2880	4.9425	2.8349	1.4124	5.7001	6.1976	2.4328		3.7517	5.1144	4.2883	2.5115	6.5073	1.3997	4.6488	6.1871	4.9133	2.7335	6.3225	7.1063	3.4243	1.0956	7.5862	2.1625
C11	2.4834	2.8512	1.4538	3.8008	4.2854	2.4560	2.5115	4.2883	5.1144	3.7517		4.9662	5.1498	1.3627	3.7884	4.8997	1.0958	5.9351	6.2134	2.1403	2.7385	5.3839	6.1851	4.0950	4.6713	5.8704
C12	2.4834	2.8512	3.8008	1.4538	2.4560	4.2854	4.2883	2.5115	3.7517	5.1144	4.9662		1.3627	5.1498	3.7884	4.8997	5.9351	1.0958	2.1403	6.2134	5.3839	2.7385	4.0950	6.1851	4.6713	5.8704
C13	2.8512	2.4834	4.2854	2.4560	1.4538	3.8008	5.1144	3.7517	2.5115	4.2883	5.1498	1.3627		4.9662	4.8997	3.7884	6.2134	2.1403	1.0958	5.9351	6.1851	4.0950	2.7385	5.3839	5.8704	4.6713
C14	2.8512	2.4834	2.4560	4.2854	3.8008	1.4538	3.7517	5.1144	4.2883	2.5115	1.3627	5.1498	4.9662		4.8997	3.7884	2.1403	6.2134	5.9351	1.0958	4.0950	6.1851	5.3839	2.7385	5.8704	4.6713
C15	2.8226	4.2625	2.4436	2.4436	5.1328	5.1328	1.3997	1.3997	6.5073	6.5073	3.7884	3.7884	4.8997	4.8997		7.0850	4.1274	4.1274	5.8831	5.8831	2.1679	2.1679	7.2728	7.2728	1.0955	8.1805
C16	4.2625	2.8226	5.1328	5.1328	2.4436	2.4436	6.5073	6.5073	1.3997	1.3997	4.8997	4.8997	3.7884	3.7884	7.0850		5.8831	5.8831	4.1274	4.1274	7.2728	7.2728	2.1679	2.1679	8.1805	1.0955
H17	3.4649	3.9468	2.1929	4.6715	5.3811	3.4558	2.7335	4.9133	6.1871	4.6488	1.0958	5.9351	6.2134	2.1403	4.1274	5.8831		6.8513	7.2865	2.4806	2.5025	5.9921	7.2649	4.8100	4.8249	6.8036
H18	3.4649	3.9468	4.6715	2.1929	3.4558	5.3811	4.9133	2.7335	4.6488	6.1871	5.9351	1.0958	2.1403	6.2134	4.1274	5.8831	6.8513		2.4806	7.2865	5.9921	2.5025	4.8100	7.2649	4.8249	6.8036
H19	3.9468	3.4649	5.3811	3.4558	2.1929	4.6715	6.1871	4.6488	2.7335	4.9133	6.2134	2.1403	1.0958	5.9351	5.8831	4.1274	7.2865	2.4806		6.8513	7.2649	4.8100	2.5025	5.9921	6.8036	4.8249
H20	3.9468	3.4649	3.4558	5.3811	4.6715	2.1929	4.6488	6.1871	4.9133	2.7335	2.1403	6.2134	5.9351	1.0958	5.8831	4.1274	2.4806	7.2865	6.8513		4.8100	7.2649	5.9921	2.5025	6.8036	4.8249
H21	3.4451	4.6544	2.1688	3.9304	5.9169	4.9260	1.0956	3.4243	7.1063	6.3225	2.7385	5.3839	6.1851	4.0950	2.1679	7.2728	2.5025	5.9921	7.2649	4.8100		4.3266	8.0616	6.8023	2.4919	8.3251
H22	3.4451	4.6544	3.9304	2.1688	4.9260	5.9169	3.4243	1.0956	6.3225	7.1063	5.3839	2.7385	4.0950	6.1851	2.1679	7.2728	5.9921	2.5025	4.8100	7.2649	4.3266		6.8023	8.0616	2.4919	8.3251
H23	4.6544	3.4451	5.9169	4.9260	2.1688	3.9304	7.1063	6.3225	1.0956	3.4243	6.1851	4.0950	2.7385	5.3839	7.2728	2.1679	7.2649	4.8100	2.5025	5.9921	8.0616	6.8023		4.3266	8.3251	2.4919
H24	4.6544	3.4451	4.9260	5.9169	3.9304	2.1688	6.3225	7.1063	3.4243	1.0956	4.0950	6.1851	5.3839	2.7385	7.2728	2.1679	4.8100	7.2649	5.9921	2.5025	6.8023	8.0616	4.3266		8.3251	2.4919
H25	3.9181	5.3580	3.4326	3.4326	6.2014	6.2014	2.1625	2.1625	7.5862	7.5862	4.6713	4.6713	5.8704	5.8704	1.0955	8.1805	4.8249	4.8249	6.8036	6.8036	2.4919	2.4919	8.3251	8.3251		9.2760
H26	5.3580	3.9181	6.2014	6.2014	3.4326	3.4326	7.5862	7.5862	2.1625	2.1625	5.8704	5.8704	4.6713	4.6713	8.1805	1.0955	6.8036	6.8036	4.8249	4.8249	8.3251	8.3251	2.4919	2.4919	9.2760

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.036		C1	C2	C6	120.036
C1	C3	C7	119.012		C1	C3	C11	118.606
C1	C4	C8	119.012		C1	C4	C12	118.606
C2	C1	C3	120.036		C2	C1	C4	120.036
C2	C5	C9	119.012		C2	C5	C13	118.606
C2	C6	C10	119.012		C2	C6	C14	118.606
C3	C1	C4	119.928		C3	C7	C15	120.676
C3	C7	H21	119.176		C3	C11	C14	121.358
C3	C11	H17	117.972		C4	C8	C15	120.676
C4	C8	H22	119.176		C4	C12	C13	121.358
C4	C12	H18	117.972		C5	C2	C6	119.928
C5	C9	C16	120.676		C5	C9	H23	119.176
C5	C13	C12	121.358		C5	C13	H19	117.972
C6	C10	C16	120.676		C6	C10	H24	119.176
C6	C14	C11	121.358		C6	C14	H20	117.972
C7	C3	C11	122.382		C7	C15	C8	120.697
C7	C15	H25	119.651		C8	C4	C12	122.382
C8	C15	H25	119.651		C9	C5	C13	122.382
C9	C16	C10	120.697		C9	C16	H26	119.651
C10	C6	C14	122.382		C10	C16	H26	119.651
C11	C14	H20	120.670		C12	C13	H19	120.670
C13	C12	H18	120.670		C14	C11	H17	120.670
C15	C7	H21	120.149		C15	C8	H22	120.149
C16	C9	H23	120.149		C16	C10	H24	120.149

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.002
2	C	-0.002
3	C	-0.005
4	C	-0.005
5	C	-0.005
6	C	-0.005
7	C	-0.082
8	C	-0.082
9	C	-0.082
10	C	-0.082
11	C	-0.083
12	C	-0.083
13	C	-0.083
14	C	-0.083
15	C	-0.086
16	C	-0.086
17	H	0.086
18	H	0.086
19	H	0.086
20	H	0.086
21	H	0.085
22	H	0.085
23	H	0.085
24	H	0.085
25	H	0.087
26	H	0.087

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -88.412 0.000 0.000 y 0.000 -75.471 0.000 z 0.000 0.000 -75.354

Traceless   x y z x -13.000 0.000 0.000 y 0.000 6.413 0.000 z 0.000 0.000 6.588

Polar 3z2-r2 13.175 x2-y2 -12.942 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	2.403	0.000	0.000
y	0.000	20.110	0.000
z	0.000	0.000	29.415

<r²> (average value of r²) Ų

<r2>	843.925
(<r2>)1/2	29.050