All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-611.935801
Energy at 298.15K	-611.946885
HF Energy	-611.935801
Nuclear repulsion energy	973.510221

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/TZVP

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	3351	3045	0.00
2	Ag	3345	3039	0.00
3	Ag	3323	3020	0.00
4	Ag	1831	1663	0.00
5	Ag	1732	1574	0.00
6	Ag	1532	1392	0.00
7	Ag	1441	1309	0.00
8	Ag	1332	1210	0.00
9	Ag	1262	1147	0.00
10	Ag	1163	1057	0.00
11	Ag	871	791	0.00
12	Ag	628	570	0.00
13	Ag	439	399	0.00
14	Au	1090	991	0.00
15	Au	1017	924	0.00
16	Au	699	635	0.00
17	Au	432	393	0.00
18	Au	166	151	0.00
19	B1g	1028	934	0.00
20	B1g	889	807	0.00
21	B1g	574	521	0.00
22	B1g	271	246	0.00
23	B1u	3350	3044	64.36
24	B1u	3325	3021	0.10
25	B1u	3321	3018	2.43
26	B1u	1775	1613	22.35
27	B1u	1589	1443	3.26
28	B1u	1583	1438	8.86
29	B1u	1357	1233	1.76
30	B1u	1192	1083	5.38
31	B1u	1091	991	2.92
32	B1u	893	812	8.79
33	B1u	750	682	1.12
34	B1u	541	492	3.00
35	B2g	1104	1003	0.00
36	B2g	1087	988	0.00
37	B2g	881	800	0.00
38	B2g	699	635	0.00
39	B2g	582	528	0.00
40	B2g	535	486	0.00
41	B2g	277	252	0.00
42	B2u	3345	3040	70.76
43	B2u	3333	3029	17.06
44	B2u	1793	1629	1.01
45	B2u	1658	1506	3.27
46	B2u	1583	1439	7.94
47	B2u	1363	1238	3.19
48	B2u	1314	1194	8.57
49	B2u	1294	1176	4.17
50	B2u	1133	1029	0.52
51	B2u	1016	923	0.04
52	B2u	587	534	3.37
53	B2u	382	347	1.70
54	B3g	3335	3030	0.00
55	B3g	3323	3019	0.00
56	B3g	1776	1614	0.00
57	B3g	1654	1503	0.00
58	B3g	1550	1408	0.00
59	B3g	1415	1286	0.00
60	B3g	1352	1229	0.00
61	B3g	1279	1162	0.00
62	B3g	1191	1083	0.00
63	B3g	799	726	0.00
64	B3g	542	493	0.00
65	B3g	493	448	0.00
66	B3u	1097	997	2.15
67	B3u	927	842	177.48
68	B3u	836	760	10.72
69	B3u	728	662	18.23
70	B3u	525	477	2.97
71	B3u	231	210	11.10
72	B3u	104	95	0.58

Unscaled Zero Point Vibrational Energy (zpe) 48152.5 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 43751.4 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/TZVP

A	B	C
0.03417	0.01884	0.01214

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

Geometric Data calculated at HF/TZVP

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	1.219	1.420
C4	0.000	-1.219	1.420
C5	0.000	-1.219	-1.420
C6	0.000	1.219	-1.420
C7	0.000	1.199	2.808
C8	0.000	-1.199	2.808
C9	0.000	-1.199	-2.808
C10	0.000	1.199	-2.808
C11	0.000	2.452	0.668
C12	0.000	-2.452	0.668
C13	0.000	-2.452	-0.668
C14	0.000	2.452	-0.668
C15	0.000	0.000	3.493
C16	0.000	0.000	-3.493
H17	0.000	3.379	1.212
H18	0.000	-3.379	1.212
H19	0.000	-3.379	-1.212
H20	0.000	3.379	-1.212
H21	0.000	2.127	3.350
H22	0.000	-2.127	3.350
H23	0.000	-2.127	-3.350
H24	0.000	2.127	-3.350
H25	0.000	0.000	4.567
H26	0.000	0.000	-4.567

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		1.4300	1.4081	1.4081	2.4582	2.4582	2.4120	2.4120	3.7213	3.7213	2.4527	2.4527	2.8152	2.8152	2.7779	4.2080	3.4155	3.4155	3.8899	3.8899	3.3865	3.3865	4.5881	4.5881	3.8522	5.2822
C2	1.4300		2.4582	2.4582	1.4081	1.4081	3.7213	3.7213	2.4120	2.4120	2.8152	2.8152	2.4527	2.4527	4.2080	2.7779	3.8899	3.8899	3.4155	3.4155	4.5881	4.5881	3.3865	3.3865	5.2822	3.8522
C3	1.4081	2.4582		2.4384	3.7424	2.8390	1.3885	2.7885	4.8702	4.2274	1.4441	3.7476	4.2233	2.4243	2.4053	5.0615	2.1700	4.6031	5.2979	3.4042	2.1335	3.8632	5.8264	4.8553	3.3756	6.1096
C4	1.4081	2.4582	2.4384		2.8390	3.7424	2.7885	1.3885	4.2274	4.8702	3.7476	1.4441	2.4243	4.2233	2.4053	5.0615	4.6031	2.1700	3.4042	5.2979	3.8632	2.1335	4.8553	5.8264	3.3756	6.1096
C5	2.4582	1.4081	3.7424	2.8390		2.4384	4.8702	4.2274	1.3885	2.7885	4.2233	2.4243	1.4441	3.7476	5.0615	2.4053	5.2979	3.4042	2.1700	4.6031	5.8264	4.8553	2.1335	3.8632	6.1096	3.3756
C6	2.4582	1.4081	2.8390	3.7424	2.4384		4.2274	4.8702	2.7885	1.3885	2.4243	4.2233	3.7476	1.4441	5.0615	2.4053	3.4042	5.2979	4.6031	2.1700	4.8553	5.8264	3.8632	2.1335	6.1096	3.3756
C7	2.4120	3.7213	1.3885	2.7885	4.8702	4.2274		2.3983	6.1063	5.6156	2.4800	4.2323	5.0411	3.6946	1.3811	6.4139	2.7020	4.8486	6.0924	4.5726	1.0748	3.3701	6.9989	6.2275	2.1292	7.4719
C8	2.4120	3.7213	2.7885	1.3885	4.2274	4.8702	2.3983		5.6156	6.1063	4.2323	2.4800	3.6946	5.0411	1.3811	6.4139	4.8486	2.7020	4.5726	6.0924	3.3701	1.0748	6.2275	6.9989	2.1292	7.4719
C9	3.7213	2.4120	4.8702	4.2274	1.3885	2.7885	6.1063	5.6156		2.3983	5.0411	3.6946	2.4800	4.2323	6.4139	1.3811	6.0924	4.5726	2.7020	4.8486	6.9989	6.2275	1.0748	3.3701	7.4719	2.1292
C10	3.7213	2.4120	4.2274	4.8702	2.7885	1.3885	5.6156	6.1063	2.3983		3.6946	5.0411	4.2323	2.4800	6.4139	1.3811	4.5726	6.0924	4.8486	2.7020	6.2275	6.9989	3.3701	1.0748	7.4719	2.1292
C11	2.4527	2.8152	1.4441	3.7476	4.2233	2.4243	2.4800	4.2323	5.0411	3.6946		4.9045	5.0831	1.3355	3.7410	4.8296	1.0747	5.8568	6.1268	2.0955	2.7021	5.3071	6.0921	4.0311	4.6064	5.7808
C12	2.4527	2.8152	3.7476	1.4441	2.4243	4.2233	4.2323	2.4800	3.6946	5.0411	4.9045		1.3355	5.0831	3.7410	4.8296	5.8568	1.0747	2.0955	6.1268	5.3071	2.7021	4.0311	6.0921	4.6064	5.7808
C13	2.8152	2.4527	4.2233	2.4243	1.4441	3.7476	5.0411	3.6946	2.4800	4.2323	5.0831	1.3355		4.9045	4.8296	3.7410	6.1268	2.0955	1.0747	5.8568	6.0921	4.0311	2.7021	5.3071	5.7808	4.6064
C14	2.8152	2.4527	2.4243	4.2233	3.7476	1.4441	3.6946	5.0411	4.2323	2.4800	1.3355	5.0831	4.9045		4.8296	3.7410	2.0955	6.1268	5.8568	1.0747	4.0311	6.0921	5.3071	2.7021	5.7808	4.6064
C15	2.7779	4.2080	2.4053	2.4053	5.0615	5.0615	1.3811	1.3811	6.4139	6.4139	3.7410	3.7410	4.8296	4.8296		6.9859	4.0772	4.0772	5.7924	5.7924	2.1318	2.1318	7.1661	7.1661	1.0743	8.0601
C16	4.2080	2.7779	5.0615	5.0615	2.4053	2.4053	6.4139	6.4139	1.3811	1.3811	4.8296	4.8296	3.7410	3.7410	6.9859		5.7924	5.7924	4.0772	4.0772	7.1661	7.1661	2.1318	2.1318	8.0601	1.0743
H17	3.4155	3.8899	2.1700	4.6031	5.2979	3.4042	2.7020	4.8486	6.0924	4.5726	1.0747	5.8568	6.1268	2.0955	4.0772	5.7924		6.7584	7.1797	2.4232	2.4782	5.9070	7.1504	4.7306	4.7623	6.6943
H18	3.4155	3.8899	4.6031	2.1700	3.4042	5.2979	4.8486	2.7020	4.5726	6.0924	5.8568	1.0747	2.0955	6.1268	4.0772	5.7924	6.7584		2.4232	7.1797	5.9070	2.4782	4.7306	7.1504	4.7623	6.6943
H19	3.8899	3.4155	5.2979	3.4042	2.1700	4.6031	6.0924	4.5726	2.7020	4.8486	6.1268	2.0955	1.0747	5.8568	5.7924	4.0772	7.1797	2.4232		6.7584	7.1504	4.7306	2.4782	5.9070	6.6943	4.7623
H20	3.8899	3.4155	3.4042	5.2979	4.6031	2.1700	4.5726	6.0924	4.8486	2.7020	2.0955	6.1268	5.8568	1.0747	5.7924	4.0772	2.4232	7.1797	6.7584		4.7306	7.1504	5.9070	2.4782	6.6943	4.7623
H21	3.3865	4.5881	2.1335	3.8632	5.8264	4.8553	1.0748	3.3701	6.9989	6.2275	2.7021	5.3071	6.0921	4.0311	2.1318	7.1661	2.4782	5.9070	7.1504	4.7306		4.2540	7.9368	6.7004	2.4506	8.1981
H22	3.3865	4.5881	3.8632	2.1335	4.8553	5.8264	3.3701	1.0748	6.2275	6.9989	5.3071	2.7021	4.0311	6.0921	2.1318	7.1661	5.9070	2.4782	4.7306	7.1504	4.2540		6.7004	7.9368	2.4506	8.1981
H23	4.5881	3.3865	5.8264	4.8553	2.1335	3.8632	6.9989	6.2275	1.0748	3.3701	6.0921	4.0311	2.7021	5.3071	7.1661	2.1318	7.1504	4.7306	2.4782	5.9070	7.9368	6.7004		4.2540	8.1981	2.4506
H24	4.5881	3.3865	4.8553	5.8264	3.8632	2.1335	6.2275	6.9989	3.3701	1.0748	4.0311	6.0921	5.3071	2.7021	7.1661	2.1318	4.7306	7.1504	5.9070	2.4782	6.7004	7.9368	4.2540		8.1981	2.4506
H25	3.8522	5.2822	3.3756	3.3756	6.1096	6.1096	2.1292	2.1292	7.4719	7.4719	4.6064	4.6064	5.7808	5.7808	1.0743	8.0601	4.7623	4.7623	6.6943	6.6943	2.4506	2.4506	8.1981	8.1981		9.1344
H26	5.2822	3.8522	6.1096	6.1096	3.3756	3.3756	7.4719	7.4719	2.1292	2.1292	5.7808	5.7808	4.6064	4.6064	8.0601	1.0743	6.6943	6.6943	4.7623	4.7623	8.1981	8.1981	2.4506	2.4506	9.1344

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.020		C1	C2	C6	120.020
C1	C3	C7	119.193		C1	C3	C11	118.610
C1	C4	C8	119.193		C1	C4	C12	118.610
C2	C1	C3	120.020		C2	C1	C4	120.020
C2	C5	C9	119.193		C2	C5	C13	118.610
C2	C6	C10	119.193		C2	C6	C14	118.610
C3	C1	C4	119.959		C3	C7	C15	120.568
C3	C7	H21	119.481		C3	C11	C14	121.370
C3	C11	H17	118.230		C4	C8	C15	120.568
C4	C8	H22	119.481		C4	C12	C13	121.370
C4	C12	H18	118.230		C5	C2	C6	119.959
C5	C9	C16	120.568		C5	C9	H23	119.481
C5	C13	C12	121.370		C5	C13	H19	118.230
C6	C10	C16	120.568		C6	C10	H24	119.481
C6	C14	C11	121.370		C6	C14	H20	118.230
C7	C3	C11	122.197		C7	C15	C8	120.518
C7	C15	H25	119.741		C8	C4	C12	122.197
C8	C15	H25	119.741		C9	C5	C13	122.197
C9	C16	C10	120.518		C9	C16	H26	119.741
C10	C6	C14	122.197		C10	C16	H26	119.741
C11	C14	H20	120.400		C12	C13	H19	120.400
C13	C12	H18	120.400		C14	C11	H17	120.400
C15	C7	H21	119.950		C15	C8	H22	119.950
C16	C9	H23	119.950		C16	C10	H24	119.950

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.576
2	C	0.576
3	C	0.069
4	C	0.069
5	C	0.069
6	C	0.069
7	C	-0.230
8	C	-0.230
9	C	-0.230
10	C	-0.230
11	C	-0.357
12	C	-0.357
13	C	-0.357
14	C	-0.357
15	C	-0.064
16	C	-0.064
17	H	0.101
18	H	0.101
19	H	0.101
20	H	0.101
21	H	0.109
22	H	0.109
23	H	0.109
24	H	0.109
25	H	0.104
26	H	0.104

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -101.403 0.000 0.000 y 0.000 -80.524 0.000 z 0.000 0.000 -80.621

Traceless   x y z x -20.831 0.000 0.000 y 0.000 10.488 0.000 z 0.000 0.000 10.342

Polar 3z2-r2 20.685 x2-y2 -20.879 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	12.362	0.000	0.000
y	0.000	27.286	0.000
z	0.000	0.000	38.826

<r²> (average value of r²) Ų

<r2>	826.246
(<r2>)1/2	28.744