All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-615.118753
Energy at 298.15K	-615.129125
HF Energy	-615.118753
Nuclear repulsion energy	968.179080

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 HSEh1PBE/6-31G**

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	3229	3082	0.00
2	Ag	3218	3071	0.00
3	Ag	3203	3056	0.00
4	Ag	1711	1633	0.00
5	Ag	1628	1554	0.00
6	Ag	1467	1400	0.00
7	Ag	1371	1309	0.00
8	Ag	1288	1229	0.00
9	Ag	1173	1119	0.00
10	Ag	1106	1056	0.00
11	Ag	815	778	0.00
12	Ag	606	578	0.00
13	Ag	413	394	0.00
14	Au	983	938	0.00
15	Au	907	866	0.00
16	Au	691	659	0.00
17	Au	404	385	0.00
18	Au	155	148	0.00
19	B1g	923	880	0.00
20	B1g	822	785	0.00
21	B1g	540	515	0.00
22	B1g	253	241	0.00
23	B1u	3229	3081	56.50
24	B1u	3203	3056	0.04
25	B1u	3199	3053	1.91
26	B1u	1672	1596	12.75
27	B1u	1512	1443	2.85
28	B1u	1474	1407	10.11
29	B1u	1276	1218	3.86
30	B1u	1126	1075	7.28
31	B1u	1019	972	0.83
32	B1u	837	799	3.55
33	B1u	707	675	0.16
34	B1u	505	482	2.43
35	B2g	994	949	0.00
36	B2g	976	931	0.00
37	B2g	836	798	0.00
38	B2g	787	751	0.00
39	B2g	589	562	0.00
40	B2g	516	493	0.00
41	B2g	265	253	0.00
42	B2u	3218	3071	56.72
43	B2u	3210	3063	19.30
44	B2u	1682	1606	4.39
45	B2u	1553	1482	2.32
46	B2u	1481	1413	3.34
47	B2u	1386	1323	5.50
48	B2u	1250	1193	0.12
49	B2u	1212	1156	16.04
50	B2u	1176	1122	0.54
51	B2u	995	950	0.05
52	B2u	552	527	2.66
53	B2u	359	342	1.38
54	B3g	3210	3063	0.00
55	B3g	3199	3053	0.00
56	B3g	1666	1590	0.00
57	B3g	1561	1490	0.00
58	B3g	1455	1389	0.00
59	B3g	1436	1371	0.00
60	B3g	1267	1209	0.00
61	B3g	1206	1151	0.00
62	B3g	1135	1083	0.00
63	B3g	750	716	0.00
64	B3g	507	484	0.00
65	B3g	463	442	0.00
66	B3u	984	939	1.68
67	B3u	866	826	109.55
68	B3u	764	729	11.63
69	B3u	726	693	27.13
70	B3u	501	478	1.40
71	B3u	218	208	7.37
72	B3u	101	96	0.45

Unscaled Zero Point Vibrational Energy (zpe) 45858.4 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 43762.7 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 HSEh1PBE/6-31G**

A	B	C
0.03388	0.01862	0.01202

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.711
C2	0.000	0.000	-0.711
C3	0.000	1.232	1.424
C4	0.000	-1.232	1.424
C5	0.000	-1.232	-1.424
C6	0.000	1.232	-1.424
C7	0.000	1.207	2.824
C8	0.000	-1.207	2.824
C9	0.000	-1.207	-2.824
C10	0.000	1.207	-2.824
C11	0.000	2.456	0.679
C12	0.000	-2.456	0.679
C13	0.000	-2.456	-0.679
C14	0.000	2.456	-0.679
C15	0.000	0.000	3.513
C16	0.000	0.000	-3.513
H17	0.000	3.394	1.229
H18	0.000	-3.394	1.229
H19	0.000	-3.394	-1.229
H20	0.000	3.394	-1.229
H21	0.000	2.147	3.369
H22	0.000	-2.147	3.369
H23	0.000	-2.147	-3.369
H24	0.000	2.147	-3.369
H25	0.000	0.000	4.599
H26	0.000	0.000	-4.599

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		1.4220	1.4235	1.4235	2.4650	2.4650	2.4336	2.4336	3.7355	3.7355	2.4567	2.4567	2.8226	2.8226	2.8022	4.2242	3.4333	3.4333	3.9094	3.9094	3.4174	3.4174	4.6110	4.6110	3.8882	5.3101
C2	1.4220		2.4650	2.4650	1.4235	1.4235	3.7355	3.7355	2.4336	2.4336	2.8226	2.8226	2.4567	2.4567	4.2242	2.8022	3.9094	3.9094	3.4333	3.4333	4.6110	4.6110	3.4174	3.4174	5.3101	3.8882
C3	1.4235	2.4650		2.4642	3.7661	2.8481	1.4002	2.8126	4.8986	4.2481	1.4332	3.7630	4.2461	2.4337	2.4254	5.0886	2.1707	4.6302	5.3329	3.4225	2.1500	3.8994	5.8650	4.8801	3.4058	6.1479
C4	1.4235	2.4650	2.4642		2.8481	3.7661	2.8126	1.4002	4.2481	4.8986	3.7630	1.4332	2.4337	4.2461	2.4254	5.0886	4.6302	2.1707	3.4225	5.3329	3.8994	2.1500	4.8801	5.8650	3.4058	6.1479
C5	2.4650	1.4235	3.7661	2.8481		2.4642	4.8986	4.2481	1.4002	2.8126	4.2461	2.4337	1.4332	3.7630	5.0886	2.4254	5.3329	3.4225	2.1707	4.6302	5.8650	4.8801	2.1500	3.8994	6.1479	3.4058
C6	2.4650	1.4235	2.8481	3.7661	2.4642		4.2481	4.8986	2.8126	1.4002	2.4337	4.2461	3.7630	1.4332	5.0886	2.4254	3.4225	5.3329	4.6302	2.1707	4.8801	5.8650	3.8994	2.1500	6.1479	3.4058
C7	2.4336	3.7355	1.4002	2.8126	4.8986	4.2481		2.4146	6.1426	5.6481	2.4821	4.2454	5.0691	3.7193	1.3901	6.4512	2.7065	4.8698	6.1319	4.6054	1.0868	3.3987	7.0436	6.2644	2.1468	7.5207
C8	2.4336	3.7355	2.8126	1.4002	4.2481	4.8986	2.4146		5.6481	6.1426	4.2454	2.4821	3.7193	5.0691	1.3901	6.4512	4.8698	2.7065	4.6054	6.1319	3.3987	1.0868	6.2644	7.0436	2.1468	7.5207
C9	3.7355	2.4336	4.8986	4.2481	1.4002	2.8126	6.1426	5.6481		2.4146	5.0691	3.7193	2.4821	4.2454	6.4512	1.3901	6.1319	4.6054	2.7065	4.8698	7.0436	6.2644	1.0868	3.3987	7.5207	2.1468
C10	3.7355	2.4336	4.2481	4.8986	2.8126	1.4002	5.6481	6.1426	2.4146		3.7193	5.0691	4.2454	2.4821	6.4512	1.3901	4.6054	6.1319	4.8698	2.7065	6.2644	7.0436	3.3987	1.0868	7.5207	2.1468
C11	2.4567	2.8226	1.4332	3.7630	4.2461	2.4337	2.4821	4.2454	5.0691	3.7193		4.9130	5.0973	1.3584	3.7505	4.8591	1.0869	5.8763	6.1538	2.1262	2.7079	5.3322	6.1308	4.0604	4.6261	5.8220
C12	2.4567	2.8226	3.7630	1.4332	2.4337	4.2461	4.2454	2.4821	3.7193	5.0691	4.9130		1.3584	5.0973	3.7505	4.8591	5.8763	1.0869	2.1262	6.1538	5.3322	2.7079	4.0604	6.1308	4.6261	5.8220
C13	2.8226	2.4567	4.2461	2.4337	1.4332	3.7630	5.0691	3.7193	2.4821	4.2454	5.0973	1.3584		4.9130	4.8591	3.7505	6.1538	2.1262	1.0869	5.8763	6.1308	4.0604	2.7079	5.3322	5.8220	4.6261
C14	2.8226	2.4567	2.4337	4.2461	3.7630	1.4332	3.7193	5.0691	4.2454	2.4821	1.3584	5.0973	4.9130		4.8591	3.7505	2.1262	6.1538	5.8763	1.0869	4.0604	6.1308	5.3322	2.7079	5.8220	4.6261
C15	2.8022	4.2242	2.4254	2.4254	5.0886	5.0886	1.3901	1.3901	6.4512	6.4512	3.7505	3.7505	4.8591	4.8591		7.0264	4.0909	4.0909	5.8317	5.8317	2.1522	2.1522	7.2098	7.2098	1.0860	8.1124
C16	4.2242	2.8022	5.0886	5.0886	2.4254	2.4254	6.4512	6.4512	1.3901	1.3901	4.8591	4.8591	3.7505	3.7505	7.0264		5.8317	5.8317	4.0909	4.0909	7.2098	7.2098	2.1522	2.1522	8.1124	1.0860
H17	3.4333	3.9094	2.1707	4.6302	5.3329	3.4225	2.7065	4.8698	6.1319	4.6054	1.0869	5.8763	6.1538	2.1262	4.0909	5.8317		6.7879	7.2194	2.4583	2.4768	5.9403	7.2009	4.7646	4.7829	6.7445
H18	3.4333	3.9094	4.6302	2.1707	3.4225	5.3329	4.8698	2.7065	4.6054	6.1319	5.8763	1.0869	2.1262	6.1538	4.0909	5.8317	6.7879		2.4583	7.2194	5.9403	2.4768	4.7646	7.2009	4.7829	6.7445
H19	3.9094	3.4333	5.3329	3.4225	2.1707	4.6302	6.1319	4.6054	2.7065	4.8698	6.1538	2.1262	1.0869	5.8763	5.8317	4.0909	7.2194	2.4583		6.7879	7.2009	4.7646	2.4768	5.9403	6.7445	4.7829
H20	3.9094	3.4333	3.4225	5.3329	4.6302	2.1707	4.6054	6.1319	4.8698	2.7065	2.1262	6.1538	5.8763	1.0869	5.8317	4.0909	2.4583	7.2194	6.7879		4.7646	7.2009	5.9403	2.4768	6.7445	4.7829
H21	3.4174	4.6110	2.1500	3.8994	5.8650	4.8801	1.0868	3.3987	7.0436	6.2644	2.7079	5.3322	6.1308	4.0604	2.1522	7.2098	2.4768	5.9403	7.2009	4.7646		4.2947	7.9910	6.7389	2.4746	8.2529
H22	3.4174	4.6110	3.8994	2.1500	4.8801	5.8650	3.3987	1.0868	6.2644	7.0436	5.3322	2.7079	4.0604	6.1308	2.1522	7.2098	5.9403	2.4768	4.7646	7.2009	4.2947		6.7389	7.9910	2.4746	8.2529
H23	4.6110	3.4174	5.8650	4.8801	2.1500	3.8994	7.0436	6.2644	1.0868	3.3987	6.1308	4.0604	2.7079	5.3322	7.2098	2.1522	7.2009	4.7646	2.4768	5.9403	7.9910	6.7389		4.2947	8.2529	2.4746
H24	4.6110	3.4174	4.8801	5.8650	3.8994	2.1500	6.2644	7.0436	3.3987	1.0868	4.0604	6.1308	5.3322	2.7079	7.2098	2.1522	4.7646	7.2009	5.9403	2.4768	6.7389	7.9910	4.2947		8.2529	2.4746
H25	3.8882	5.3101	3.4058	3.4058	6.1479	6.1479	2.1468	2.1468	7.5207	7.5207	4.6261	4.6261	5.8220	5.8220	1.0860	8.1124	4.7829	4.7829	6.7445	6.7445	2.4746	2.4746	8.2529	8.2529		9.1983
H26	5.3101	3.8882	6.1479	6.1479	3.4058	3.4058	7.5207	7.5207	2.1468	2.1468	5.8220	5.8220	4.6261	4.6261	8.1124	1.0860	6.7445	6.7445	4.7829	4.7829	8.2529	8.2529	2.4746	2.4746	9.1983

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.059		C1	C2	C6	120.059
C1	C3	C7	119.045		C1	C3	C11	118.627
C1	C4	C8	119.045		C1	C4	C12	118.627
C2	C1	C3	120.059		C2	C1	C4	120.059
C2	C5	C9	119.045		C2	C5	C13	118.627
C2	C6	C10	119.045		C2	C6	C14	118.627
C3	C1	C4	119.881		C3	C7	C15	120.733
C3	C7	H21	119.106		C3	C11	C14	121.313
C3	C11	H17	118.288		C4	C8	C15	120.733
C4	C8	H22	119.106		C4	C12	C13	121.313
C4	C12	H18	118.288		C5	C2	C6	119.881
C5	C9	C16	120.733		C5	C9	H23	119.106
C5	C13	C12	121.313		C5	C13	H19	118.288
C6	C10	C16	120.733		C6	C10	H24	119.106
C6	C14	C11	121.313		C6	C14	H20	118.288
C7	C3	C11	122.327		C7	C15	C8	120.562
C7	C15	H25	119.719		C8	C4	C12	122.327
C8	C15	H25	119.719		C9	C5	C13	122.327
C9	C16	C10	120.562		C9	C16	H26	119.719
C10	C6	C14	122.327		C10	C16	H26	119.719
C11	C14	H20	120.398		C12	C13	H19	120.398
C13	C12	H18	120.398		C14	C11	H17	120.398
C15	C7	H21	120.161		C15	C8	H22	120.161
C16	C9	H23	120.161		C16	C10	H24	120.161

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.022
2	C	-0.022
3	C	0.092
4	C	0.092
5	C	0.092
6	C	0.092
7	C	-0.181
8	C	-0.181
9	C	-0.181
10	C	-0.181
11	C	-0.150
12	C	-0.150
13	C	-0.150
14	C	-0.150
15	C	-0.119
16	C	-0.119
17	H	0.124
18	H	0.124
19	H	0.124
20	H	0.124
21	H	0.122
22	H	0.122
23	H	0.122
24	H	0.122
25	H	0.125
26	H	0.125

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -96.925 0.000 0.000 y 0.000 -78.085 0.000 z 0.000 0.000 -77.783

Traceless   x y z x -18.991 0.000 0.000 y 0.000 9.269 0.000 z 0.000 0.000 9.722

Polar 3z2-r2 19.444 x2-y2 -18.840 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	7.394	0.000	0.000
y	0.000	28.367	0.000
z	0.000	0.000	39.921

<r²> (average value of r²) Ų

<r2>	832.473
(<r2>)1/2	28.853