All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-611.555558
Energy at 298.15K	-611.567164
HF Energy	-611.555558
Nuclear repulsion energy	970.970102

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 HF/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	3383	3055	0.00
2	Ag	3374	3046	0.00
3	Ag	3350	3025	0.00
4	Ag	1855	1675	0.00
5	Ag	1755	1585	0.00
6	Ag	1565	1413	0.00
7	Ag	1470	1327	0.00
8	Ag	1373	1240	0.00
9	Ag	1289	1164	0.00
10	Ag	1185	1070	0.00
11	Ag	896	809	0.00
12	Ag	636	574	0.00
13	Ag	451	407	0.00
14	Au	1165	1052	0.00
15	Au	1067	963	0.00
16	Au	785	709	0.00
17	Au	449	405	0.00
18	Au	171	155	0.00
19	B1g	1082	977	0.00
20	B1g	932	841	0.00
21	B1g	608	549	0.00
22	B1g	280	252	0.00
23	B1u	3382	3054	93.78
24	B1u	3351	3026	0.09
25	B1u	3347	3022	2.19
26	B1u	1800	1625	22.94
27	B1u	1613	1456	6.92
28	B1u	1607	1451	8.75
29	B1u	1396	1260	3.88
30	B1u	1218	1099	4.70
31	B1u	1117	1008	1.62
32	B1u	915	826	7.00
33	B1u	771	696	1.13
34	B1u	556	502	3.00
35	B2g	1179	1065	0.00
36	B2g	1151	1039	0.00
37	B2g	1000	903	0.00
38	B2g	905	817	0.00
39	B2g	661	597	0.00
40	B2g	583	526	0.00
41	B2g	294	265	0.00
42	B2u	3374	3046	91.51
43	B2u	3360	3034	26.56
44	B2u	1815	1639	4.06
45	B2u	1685	1521	3.23
46	B2u	1614	1457	7.11
47	B2u	1410	1273	6.21
48	B2u	1341	1210	8.61
49	B2u	1325	1196	2.80
50	B2u	1221	1103	0.00
51	B2u	1046	945	0.34
52	B2u	609	550	3.23
53	B2u	392	354	1.45
54	B3g	3361	3035	0.00
55	B3g	3348	3023	0.00
56	B3g	1797	1622	0.00
57	B3g	1680	1517	0.00
58	B3g	1582	1428	0.00
59	B3g	1474	1331	0.00
60	B3g	1397	1261	0.00
61	B3g	1317	1189	0.00
62	B3g	1223	1104	0.00
63	B3g	823	743	0.00
64	B3g	557	503	0.00
65	B3g	507	457	0.00
66	B3u	1167	1054	7.91
67	B3u	995	898	174.02
68	B3u	868	784	13.29
69	B3u	824	744	59.97
70	B3u	562	508	2.36
71	B3u	241	217	11.91
72	B3u	109	99	0.52

Unscaled Zero Point Vibrational Energy (zpe) 49491.5 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 44685.9 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 HF/6-31G

A	B	C
0.03402	0.01872	0.01208

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

Geometric Data calculated at HF/6-31G

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.716
C2	0.000	0.000	-0.716
C3	0.000	1.224	1.423
C4	0.000	-1.224	1.423
C5	0.000	-1.224	-1.423
C6	0.000	1.224	-1.423
C7	0.000	1.203	2.816
C8	0.000	-1.203	2.816
C9	0.000	-1.203	-2.816
C10	0.000	1.203	-2.816
C11	0.000	2.457	0.672
C12	0.000	-2.457	0.672
C13	0.000	-2.457	-0.672
C14	0.000	2.457	-0.672
C15	0.000	0.000	3.504
C16	0.000	0.000	-3.504
H17	0.000	3.382	1.217
H18	0.000	-3.382	1.217
H19	0.000	-3.382	-1.217
H20	0.000	3.382	-1.217
H21	0.000	2.130	3.358
H22	0.000	-2.130	3.358
H23	0.000	-2.130	-3.358
H24	0.000	2.130	-3.358
H25	0.000	0.000	4.577
H26	0.000	0.000	-4.577

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		1.4315	1.4136	1.4136	2.4643	2.4643	2.4207	2.4207	3.7314	3.7314	2.4573	2.4573	2.8216	2.8216	2.7885	4.2200	3.4189	3.4189	3.8952	3.8952	3.3938	3.3938	4.5968	4.5968	3.8615	5.2930
C2	1.4315		2.4643	2.4643	1.4136	1.4136	3.7314	3.7314	2.4207	2.4207	2.8216	2.8216	2.4573	2.4573	4.2200	2.7885	3.8952	3.8952	3.4189	3.4189	4.5968	4.5968	3.3938	3.3938	5.2930	3.8615
C3	1.4136	2.4643		2.4476	3.7541	2.8465	1.3933	2.7981	4.8851	4.2398	1.4440	3.7566	4.2352	2.4310	2.4142	5.0772	2.1680	4.6104	5.3088	3.4100	2.1363	3.8718	5.8401	4.8662	3.3830	6.1240
C4	1.4136	2.4643	2.4476		2.8465	3.7541	2.7981	1.3933	4.2398	4.8851	3.7566	1.4440	2.4310	4.2352	2.4142	5.0772	4.6104	2.1680	3.4100	5.3088	3.8718	2.1363	4.8662	5.8401	3.3830	6.1240
C5	2.4643	1.4136	3.7541	2.8465		2.4476	4.8851	4.2398	1.3933	2.7981	4.2352	2.4310	1.4440	3.7566	5.0772	2.4142	5.3088	3.4100	2.1680	4.6104	5.8401	4.8662	2.1363	3.8718	6.1240	3.3830
C6	2.4643	1.4136	2.8465	3.7541	2.4476		4.2398	4.8851	2.7981	1.3933	2.4310	4.2352	3.7566	1.4440	5.0772	2.4142	3.4100	5.3088	4.6104	2.1680	4.8662	5.8401	3.8718	2.1363	6.1240	3.3830
C7	2.4207	3.7314	1.3933	2.7981	4.8851	4.2398		2.4057	6.1251	5.6329	2.4844	4.2418	5.0558	3.7069	1.3856	6.4341	2.7032	4.8558	6.1064	4.5843	1.0738	3.3767	7.0164	6.2435	2.1324	7.4909
C8	2.4207	3.7314	2.7981	1.3933	4.2398	4.8851	2.4057		5.6329	6.1251	4.2418	2.4844	3.7069	5.0558	1.3856	6.4341	4.8558	2.7032	4.5843	6.1064	3.3767	1.0738	6.2435	7.0164	2.1324	7.4909
C9	3.7314	2.4207	4.8851	4.2398	1.3933	2.7981	6.1251	5.6329		2.4057	5.0558	3.7069	2.4844	4.2418	6.4341	1.3856	6.1064	4.5843	2.7032	4.8558	7.0164	6.2435	1.0738	3.3767	7.4909	2.1324
C10	3.7314	2.4207	4.2398	4.8851	2.7981	1.3933	5.6329	6.1251	2.4057		3.7069	5.0558	4.2418	2.4844	6.4341	1.3856	4.5843	6.1064	4.8558	2.7032	6.2435	7.0164	3.3767	1.0738	7.4909	2.1324
C11	2.4573	2.8216	1.4440	3.7566	4.2352	2.4310	2.4844	4.2418	5.0558	3.7069		4.9137	5.0941	1.3437	3.7495	4.8452	1.0737	5.8642	6.1367	2.1031	2.7057	5.3155	6.1056	4.0428	4.6139	5.7956
C12	2.4573	2.8216	3.7566	1.4440	2.4310	4.2352	4.2418	2.4844	3.7069	5.0558	4.9137		1.3437	5.0941	3.7495	4.8452	5.8642	1.0737	2.1031	6.1367	5.3155	2.7057	4.0428	6.1056	4.6139	5.7956
C13	2.8216	2.4573	4.2352	2.4310	1.4440	3.7566	5.0558	3.7069	2.4844	4.2418	5.0941	1.3437		4.9137	4.8452	3.7495	6.1367	2.1031	1.0737	5.8642	6.1056	4.0428	2.7057	5.3155	5.7956	4.6139
C14	2.8216	2.4573	2.4310	4.2352	3.7566	1.4440	3.7069	5.0558	4.2418	2.4844	1.3437	5.0941	4.9137		4.8452	3.7495	2.1031	6.1367	5.8642	1.0737	4.0428	6.1056	5.3155	2.7057	5.7956	4.6139
C15	2.7885	4.2200	2.4142	2.4142	5.0772	5.0772	1.3856	1.3856	6.4341	6.4341	3.7495	3.7495	4.8452	4.8452		7.0085	4.0829	4.0829	5.8074	5.8074	2.1352	2.1352	7.1850	7.1850	1.0730	8.0815
C16	4.2200	2.7885	5.0772	5.0772	2.4142	2.4142	6.4341	6.4341	1.3856	1.3856	4.8452	4.8452	3.7495	3.7495	7.0085		5.8074	5.8074	4.0829	4.0829	7.1850	7.1850	2.1352	2.1352	8.0815	1.0730
H17	3.4189	3.8952	2.1680	4.6104	5.3088	3.4100	2.7032	4.8558	6.1064	4.5843	1.0737	5.8642	6.1367	2.1031	4.0829	5.8074		6.7639	7.1884	2.4337	2.4800	5.9133	7.1631	4.7428	4.7676	6.7088
H18	3.4189	3.8952	4.6104	2.1680	3.4100	5.3088	4.8558	2.7032	4.5843	6.1064	5.8642	1.0737	2.1031	6.1367	4.0829	5.8074	6.7639		2.4337	7.1884	5.9133	2.4800	4.7428	7.1631	4.7676	6.7088
H19	3.8952	3.4189	5.3088	3.4100	2.1680	4.6104	6.1064	4.5843	2.7032	4.8558	6.1367	2.1031	1.0737	5.8642	5.8074	4.0829	7.1884	2.4337		6.7639	7.1631	4.7428	2.4800	5.9133	6.7088	4.7676
H20	3.8952	3.4189	3.4100	5.3088	4.6104	2.1680	4.5843	6.1064	4.8558	2.7032	2.1031	6.1367	5.8642	1.0737	5.8074	4.0829	2.4337	7.1884	6.7639		4.7428	7.1631	5.9133	2.4800	6.7088	4.7676
H21	3.3938	4.5968	2.1363	3.8718	5.8401	4.8662	1.0738	3.3767	7.0164	6.2435	2.7057	5.3155	6.1056	4.0428	2.1352	7.1850	2.4800	5.9133	7.1631	4.7428		4.2603	7.9529	6.7155	2.4545	8.2159
H22	3.3938	4.5968	3.8718	2.1363	4.8662	5.8401	3.3767	1.0738	6.2435	7.0164	5.3155	2.7057	4.0428	6.1056	2.1352	7.1850	5.9133	2.4800	4.7428	7.1631	4.2603		6.7155	7.9529	2.4545	8.2159
H23	4.5968	3.3938	5.8401	4.8662	2.1363	3.8718	7.0164	6.2435	1.0738	3.3767	6.1056	4.0428	2.7057	5.3155	7.1850	2.1352	7.1631	4.7428	2.4800	5.9133	7.9529	6.7155		4.2603	8.2159	2.4545
H24	4.5968	3.3938	4.8662	5.8401	3.8718	2.1363	6.2435	7.0164	3.3767	1.0738	4.0428	6.1056	5.3155	2.7057	7.1850	2.1352	4.7428	7.1631	5.9133	2.4800	6.7155	7.9529	4.2603		8.2159	2.4545
H25	3.8615	5.2930	3.3830	3.3830	6.1240	6.1240	2.1324	2.1324	7.4909	7.4909	4.6139	4.6139	5.7956	5.7956	1.0730	8.0815	4.7676	4.7676	6.7088	6.7088	2.4545	2.4545	8.2159	8.2159		9.1544
H26	5.2930	3.8615	6.1240	6.1240	3.3830	3.3830	7.4909	7.4909	2.1324	2.1324	5.7956	5.7956	4.6139	4.6139	8.0815	1.0730	6.7088	6.7088	4.7676	4.7676	8.2159	8.2159	2.4545	2.4545	9.1544

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.034		C1	C2	C6	120.034
C1	C3	C7	119.173		C1	C3	C11	118.608
C1	C4	C8	119.173		C1	C4	C12	118.608
C2	C1	C3	120.034		C2	C1	C4	120.034
C2	C5	C9	119.173		C2	C5	C13	118.608
C2	C6	C10	119.173		C2	C6	C14	118.608
C3	C1	C4	119.931		C3	C7	C15	120.623
C3	C7	H21	119.410		C3	C11	C14	121.358
C3	C11	H17	118.138		C4	C8	C15	120.623
C4	C8	H22	119.410		C4	C12	C13	121.358
C4	C12	H18	118.138		C5	C2	C6	119.931
C5	C9	C16	120.623		C5	C9	H23	119.410
C5	C13	C12	121.358		C5	C13	H19	118.138
C6	C10	C16	120.623		C6	C10	H24	119.410
C6	C14	C11	121.358		C6	C14	H20	118.138
C7	C3	C11	122.220		C7	C15	C8	120.476
C7	C15	H25	119.762		C8	C4	C12	122.220
C8	C15	H25	119.762		C9	C5	C13	122.220
C9	C16	C10	120.476		C9	C16	H26	119.762
C10	C6	C14	122.220		C10	C16	H26	119.762
C11	C14	H20	120.504		C12	C13	H19	120.504
C13	C12	H18	120.504		C14	C11	H17	120.504
C15	C7	H21	119.967		C15	C8	H22	119.967
C16	C9	H23	119.967		C16	C10	H24	119.967

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.125
2	C	-0.125
3	C	-0.016
4	C	-0.016
5	C	-0.016
6	C	-0.016
7	C	-0.207
8	C	-0.207
9	C	-0.207
10	C	-0.207
11	C	-0.144
12	C	-0.144
13	C	-0.144
14	C	-0.144
15	C	-0.188
16	C	-0.188
17	H	0.213
18	H	0.213
19	H	0.213
20	H	0.213
21	H	0.209
22	H	0.209
23	H	0.209
24	H	0.209
25	H	0.202
26	H	0.202

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -100.733 0.000 0.000 y 0.000 -79.904 0.000 z 0.000 0.000 -79.848

Traceless   x y z x -20.856 0.000 0.000 y 0.000 10.386 0.000 z 0.000 0.000 10.470

Polar 3z2-r2 20.940 x2-y2 -20.828 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	6.443	0.000	0.000
y	0.000	25.599	0.000
z	0.000	0.000	36.936

<r²> (average value of r²) Ų

<r2>	829.923
(<r2>)1/2	28.808