All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-93.694692
Energy at 298.15K	-93.705948
HF Energy	-93.694692
Nuclear repulsion energy	465.654407

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/CEP-121G*

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	3367	3042	0.00
2	Ag	3360	3035	0.00
3	Ag	3338	3016	0.00
4	Ag	1817	1642	0.00
5	Ag	1718	1552	0.00
6	Ag	1521	1374	0.00
7	Ag	1428	1290	0.00
8	Ag	1322	1194	0.00
9	Ag	1249	1128	0.00
10	Ag	1150	1039	0.00
11	Ag	858	775	0.00
12	Ag	618	559	0.00
13	Ag	432	390	0.00
14	Au	1125	1017	0.00
15	Au	1032	933	0.00
16	Au	768	694	0.00
17	Au	442	400	0.00
18	Au	169	152	0.00
19	B1g	1048	947	0.00
20	B1g	909	821	0.00
21	B1g	597	539	0.00
22	B1g	275	248	0.00
23	B1u	3366	3041	110.02
24	B1u	3340	3018	0.40
25	B1u	3336	3014	3.33
26	B1u	1763	1593	21.70
27	B1u	1579	1427	1.10
28	B1u	1570	1419	11.86
29	B1u	1344	1214	1.35
30	B1u	1180	1066	4.91
31	B1u	1074	970	2.47
32	B1u	880	795	8.70
33	B1u	739	667	1.12
34	B1u	532	480	2.93
35	B2g	1136	1026	0.00
36	B2g	1105	998	0.00
37	B2g	994	898	0.00
38	B2g	879	794	0.00
39	B2g	640	578	0.00
40	B2g	576	521	0.00
41	B2g	289	261	0.00
42	B2u	3360	3036	109.25
43	B2u	3348	3024	28.98
44	B2u	1777	1606	1.06
45	B2u	1646	1487	2.87
46	B2u	1573	1421	7.65
47	B2u	1353	1222	2.82
48	B2u	1302	1176	9.68
49	B2u	1281	1157	3.57
50	B2u	1115	1007	0.68
51	B2u	1002	906	0.03
52	B2u	577	522	3.30
53	B2u	375	339	1.70
54	B3g	3349	3026	0.00
55	B3g	3338	3015	0.00
56	B3g	1765	1595	0.00
57	B3g	1642	1484	0.00
58	B3g	1539	1390	0.00
59	B3g	1403	1268	0.00
60	B3g	1337	1208	0.00
61	B3g	1265	1143	0.00
62	B3g	1178	1064	0.00
63	B3g	786	710	0.00
64	B3g	532	480	0.00
65	B3g	485	438	0.00
66	B3u	1118	1010	13.74
67	B3u	979	884	156.19
68	B3u	845	763	17.38
69	B3u	810	732	69.64
70	B3u	547	494	2.37
71	B3u	237	214	12.40
72	B3u	107	96	0.57

Unscaled Zero Point Vibrational Energy (zpe) 48416.0 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 43739.0 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/CEP-121G*

A	B	C
0.03372	0.01858	0.01198

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

Geometric Data calculated at HF/CEP-121G*

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	1.227	1.429
C4	0.000	-1.227	1.429
C5	0.000	-1.227	-1.429
C6	0.000	1.227	-1.429
C7	0.000	1.208	2.827
C8	0.000	-1.208	2.827
C9	0.000	-1.208	-2.827
C10	0.000	1.208	-2.827
C11	0.000	2.469	0.673
C12	0.000	-2.469	0.673
C13	0.000	-2.469	-0.673
C14	0.000	2.469	-0.673
C15	0.000	0.000	3.518
C16	0.000	0.000	-3.518
H17	0.000	3.399	1.218
H18	0.000	-3.399	1.218
H19	0.000	-3.399	-1.218
H20	0.000	3.399	-1.218
H21	0.000	2.139	3.371
H22	0.000	-2.139	3.371
H23	0.000	-2.139	-3.371
H24	0.000	2.139	-3.371
H25	0.000	0.000	4.595
H26	0.000	0.000	-4.595

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		1.4397	1.4171	1.4171	2.4745	2.4745	2.4291	2.4291	3.7471	3.7471	2.4695	2.4695	2.8349	2.8349	2.7985	4.2382	3.4350	3.4350	3.9122	3.9122	3.4060	3.4060	4.6159	4.6159	3.8756	5.3153
C2	1.4397		2.4745	2.4745	1.4171	1.4171	3.7471	3.7471	2.4291	2.4291	2.8349	2.8349	2.4695	2.4695	4.2382	2.7985	3.9122	3.9122	3.4350	3.4350	4.6159	4.6159	3.4060	3.4060	5.3153	3.8756
C3	1.4171	2.4745		2.4539	3.7669	2.8580	1.3982	2.8081	4.9036	4.2561	1.4541	3.7726	4.2520	2.4416	2.4229	5.0972	2.1821	4.6305	5.3294	3.4237	2.1451	3.8856	5.8621	4.8855	3.3958	6.1481
C4	1.4171	2.4745	2.4539		2.8580	3.7669	2.8081	1.3982	4.2561	4.9036	3.7726	1.4541	2.4416	4.2520	2.4229	5.0972	4.6305	2.1821	3.4237	5.3294	3.8856	2.1451	4.8855	5.8621	3.3958	6.1481
C5	2.4745	1.4171	3.7669	2.8580		2.4539	4.9036	4.2561	1.3982	2.8081	4.2520	2.4416	1.4541	3.7726	5.0972	2.4229	5.3294	3.4237	2.1821	4.6305	5.8621	4.8855	2.1451	3.8856	6.1481	3.3958
C6	2.4745	1.4171	2.8580	3.7669	2.4539		4.2561	4.9036	2.8081	1.3982	2.4416	4.2520	3.7726	1.4541	5.0972	2.4229	3.4237	5.3294	4.6305	2.1821	4.8855	5.8621	3.8856	2.1451	6.1481	3.3958
C7	2.4291	3.7471	1.3982	2.8081	4.9036	4.2561		2.4167	6.1490	5.6542	2.4959	4.2619	5.0768	3.7202	1.3921	6.4594	2.7181	4.8802	6.1307	4.5997	1.0775	3.3910	7.0438	6.2672	2.1418	7.5202
C8	2.4291	3.7471	2.8081	1.3982	4.2561	4.9036	2.4167		5.6542	6.1490	4.2619	2.4959	3.7202	5.0768	1.3921	6.4594	4.8802	2.7181	4.5997	6.1307	3.3910	1.0775	6.2672	7.0438	2.1418	7.5202
C9	3.7471	2.4291	4.9036	4.2561	1.3982	2.8081	6.1490	5.6542		2.4167	5.0768	3.7202	2.4959	4.2619	6.4594	1.3921	6.1307	4.5997	2.7181	4.8802	7.0438	6.2672	1.0775	3.3910	7.5202	2.1418
C10	3.7471	2.4291	4.2561	4.9036	2.8081	1.3982	5.6542	6.1490	2.4167		3.7202	5.0768	4.2619	2.4959	6.4594	1.3921	4.5997	6.1307	4.8802	2.7181	6.2672	7.0438	3.3910	1.0775	7.5202	2.1418
C11	2.4695	2.8349	1.4541	3.7726	4.2520	2.4416	2.4959	4.2619	5.0768	3.7202		4.9382	5.1184	1.3460	3.7673	4.8645	1.0775	5.8931	6.1649	2.1068	2.7178	5.3394	6.1305	4.0571	4.6348	5.8183
C12	2.4695	2.8349	3.7726	1.4541	2.4416	4.2520	4.2619	2.4959	3.7202	5.0768	4.9382		1.3460	5.1184	3.7673	4.8645	5.8931	1.0775	2.1068	6.1649	5.3394	2.7178	4.0571	6.1305	4.6348	5.8183
C13	2.8349	2.4695	4.2520	2.4416	1.4541	3.7726	5.0768	3.7202	2.4959	4.2619	5.1184	1.3460		4.9382	4.8645	3.7673	6.1649	2.1068	1.0775	5.8931	6.1305	4.0571	2.7178	5.3394	5.8183	4.6348
C14	2.8349	2.4695	2.4416	4.2520	3.7726	1.4541	3.7202	5.0768	4.2619	2.4959	1.3460	5.1184	4.9382		4.8645	3.7673	2.1068	6.1649	5.8931	1.0775	4.0571	6.1305	5.3394	2.7178	5.8183	4.6348
C15	2.7985	4.2382	2.4229	2.4229	5.0972	5.0972	1.3921	1.3921	6.4594	6.4594	3.7673	3.7673	4.8645	4.8645		7.0366	4.1043	4.1043	5.8293	5.8293	2.1438	2.1438	7.2133	7.2133	1.0771	8.1137
C16	4.2382	2.7985	5.0972	5.0972	2.4229	2.4229	6.4594	6.4594	1.3921	1.3921	4.8645	4.8645	3.7673	3.7673	7.0366		5.8293	5.8293	4.1043	4.1043	7.2133	7.2133	2.1438	2.1438	8.1137	1.0771
H17	3.4350	3.9122	2.1821	4.6305	5.3294	3.4237	2.7181	4.8802	6.1307	4.5997	1.0775	5.8931	6.1649	2.1068	4.1043	5.8293		6.7976	7.2206	2.4353	2.4946	5.9414	7.1914	4.7581	4.7918	6.7337
H18	3.4350	3.9122	4.6305	2.1821	3.4237	5.3294	4.8802	2.7181	4.5997	6.1307	5.8931	1.0775	2.1068	6.1649	4.1043	5.8293	6.7976		2.4353	7.2206	5.9414	2.4946	4.7581	7.1914	4.7918	6.7337
H19	3.9122	3.4350	5.3294	3.4237	2.1821	4.6305	6.1307	4.5997	2.7181	4.8802	6.1649	2.1068	1.0775	5.8931	5.8293	4.1043	7.2206	2.4353		6.7976	7.1914	4.7581	2.4946	5.9414	6.7337	4.7918
H20	3.9122	3.4350	3.4237	5.3294	4.6305	2.1821	4.5997	6.1307	4.8802	2.7181	2.1068	6.1649	5.8931	1.0775	5.8293	4.1043	2.4353	7.2206	6.7976		4.7581	7.1914	5.9414	2.4946	6.7337	4.7918
H21	3.4060	4.6159	2.1451	3.8856	5.8621	4.8855	1.0775	3.3910	7.0438	6.2672	2.7178	5.3394	6.1305	4.0571	2.1438	7.2133	2.4946	5.9414	7.1914	4.7581		4.2775	7.9838	6.7413	2.4646	8.2481
H22	3.4060	4.6159	3.8856	2.1451	4.8855	5.8621	3.3910	1.0775	6.2672	7.0438	5.3394	2.7178	4.0571	6.1305	2.1438	7.2133	5.9414	2.4946	4.7581	7.1914	4.2775		6.7413	7.9838	2.4646	8.2481
H23	4.6159	3.4060	5.8621	4.8855	2.1451	3.8856	7.0438	6.2672	1.0775	3.3910	6.1305	4.0571	2.7178	5.3394	7.2133	2.1438	7.1914	4.7581	2.4946	5.9414	7.9838	6.7413		4.2775	8.2481	2.4646
H24	4.6159	3.4060	4.8855	5.8621	3.8856	2.1451	6.2672	7.0438	3.3910	1.0775	4.0571	6.1305	5.3394	2.7178	7.2133	2.1438	4.7581	7.1914	5.9414	2.4946	6.7413	7.9838	4.2775		8.2481	2.4646
H25	3.8756	5.3153	3.3958	3.3958	6.1481	6.1481	2.1418	2.1418	7.5202	7.5202	4.6348	4.6348	5.8183	5.8183	1.0771	8.1137	4.7918	4.7918	6.7337	6.7337	2.4646	2.4646	8.2481	8.2481		9.1908
H26	5.3153	3.8756	6.1481	6.1481	3.3958	3.3958	7.5202	7.5202	2.1418	2.1418	5.8183	5.8183	4.6348	4.6348	8.1137	1.0771	6.7337	6.7337	4.7918	4.7918	8.2481	8.2481	2.4646	2.4646	9.1908

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.028		C1	C2	C6	120.028
C1	C3	C7	119.267		C1	C3	C11	118.647
C1	C4	C8	119.267		C1	C4	C12	118.647
C2	C1	C3	120.028		C2	C1	C4	120.028
C2	C5	C9	119.267		C2	C5	C13	118.647
C2	C6	C10	119.267		C2	C6	C14	118.647
C3	C1	C4	119.945		C3	C7	C15	120.532
C3	C7	H21	119.533		C3	C11	C14	121.326
C3	C11	H17	118.311		C4	C8	C15	120.532
C4	C8	H22	119.533		C4	C12	C13	121.326
C4	C12	H18	118.311		C5	C2	C6	119.945
C5	C9	C16	120.532		C5	C9	H23	119.533
C5	C13	C12	121.326		C5	C13	H19	118.311
C6	C10	C16	120.532		C6	C10	H24	119.533
C6	C14	C11	121.326		C6	C14	H20	118.311
C7	C3	C11	122.087		C7	C15	C8	120.457
C7	C15	H25	119.771		C8	C4	C12	122.087
C8	C15	H25	119.771		C9	C5	C13	122.087
C9	C16	C10	120.457		C9	C16	H26	119.771
C10	C6	C14	122.087		C10	C16	H26	119.771
C11	C14	H20	120.363		C12	C13	H19	120.363
C13	C12	H18	120.363		C14	C11	H17	120.363
C15	C7	H21	119.934		C15	C8	H22	119.934
C16	C9	H23	119.934		C16	C10	H24	119.934

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.103
2	C	0.103
3	C	0.303
4	C	0.303
5	C	0.303
6	C	0.303
7	C	-0.488
8	C	-0.488
9	C	-0.488
10	C	-0.488
11	C	-0.400
12	C	-0.400
13	C	-0.400
14	C	-0.400
15	C	-0.245
16	C	-0.245
17	H	0.267
18	H	0.267
19	H	0.267
20	H	0.267
21	H	0.271
22	H	0.271
23	H	0.271
24	H	0.271
25	H	0.235
26	H	0.235

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -101.419 0.000 0.000 y 0.000 -79.422 0.000 z 0.000 0.000 -79.281

Traceless   x y z x -22.067 0.000 0.000 y 0.000 10.928 0.000 z 0.000 0.000 11.140

Polar 3z2-r2 22.279 x2-y2 -21.997 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	10.614	0.000	0.000
y	0.000	27.443	0.000
z	0.000	0.000	39.141

<r²> (average value of r²) Ų

<r2>	628.235
(<r2>)1/2	25.065