All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-612.099903
Energy at 298.15K	-612.110453
HF Energy	-612.099903
Nuclear repulsion energy	969.038463

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 B1B95/3-21G

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	3247	3107	0.00
2	Ag	3234	3094	0.00
3	Ag	3219	3080	0.00
4	Ag	1684	1611	0.00
5	Ag	1616	1546	0.00
6	Ag	1441	1378	0.00
7	Ag	1378	1318	0.00
8	Ag	1291	1235	0.00
9	Ag	1200	1148	0.00
10	Ag	1110	1062	0.00
11	Ag	833	797	0.00
12	Ag	602	576	0.00
13	Ag	421	403	0.00
14	Au	1022	978	0.00
15	Au	937	897	0.00
16	Au	705	674	0.00
17	Au	406	389	0.00
18	Au	154	147	0.00
19	B1g	950	909	0.00
20	B1g	832	796	0.00
21	B1g	533	510	0.00
22	B1g	253	242	0.00
23	B1u	3247	3107	40.47
24	B1u	3219	3080	0.02
25	B1u	3213	3074	0.59
26	B1u	1647	1576	16.16
27	B1u	1500	1435	1.29
28	B1u	1484	1420	13.27
29	B1u	1305	1248	5.58
30	B1u	1137	1088	6.28
31	B1u	1041	996	0.38
32	B1u	848	811	3.95
33	B1u	721	690	0.12
34	B1u	511	488	2.16
35	B2g	1034	989	0.00
36	B2g	1015	971	0.00
37	B2g	857	820	0.00
38	B2g	799	764	0.00
39	B2g	606	580	0.00
40	B2g	516	493	0.00
41	B2g	263	252	0.00
42	B2u	3233	3093	40.05
43	B2u	3226	3086	12.98
44	B2u	1665	1593	7.46
45	B2u	1540	1473	5.09
46	B2u	1485	1420	1.98
47	B2u	1358	1299	8.34
48	B2u	1251	1197	0.28
49	B2u	1243	1189	12.42
50	B2u	1207	1155	2.28
51	B2u	991	948	0.07
52	B2u	565	540	2.48
53	B2u	362	346	1.37
54	B3g	3226	3086	0.00
55	B3g	3213	3074	0.00
56	B3g	1634	1563	0.00
57	B3g	1556	1488	0.00
58	B3g	1471	1407	0.00
59	B3g	1406	1345	0.00
60	B3g	1303	1247	0.00
61	B3g	1237	1183	0.00
62	B3g	1148	1098	0.00
63	B3g	765	732	0.00
64	B3g	516	494	0.00
65	B3g	469	449	0.00
66	B3u	1028	983	2.67
67	B3u	879	841	154.99
68	B3u	772	739	14.27
69	B3u	738	706	47.38
70	B3u	502	480	3.01
71	B3u	212	203	13.61
72	B3u	100	95	0.92

Unscaled Zero Point Vibrational Energy (zpe) 46162.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 44163.8 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 B1B95/3-21G

A	B	C
0.03392	0.01866	0.01204

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

Geometric Data calculated at B1B95/3-21G

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	1.230	1.423
C4	0.000	-1.230	1.423
C5	0.000	-1.230	-1.423
C6	0.000	1.230	-1.423
C7	0.000	1.207	2.822
C8	0.000	-1.207	2.822
C9	0.000	-1.207	-2.822
C10	0.000	1.207	-2.822
C11	0.000	2.456	0.677
C12	0.000	-2.456	0.677
C13	0.000	-2.456	-0.677
C14	0.000	2.456	-0.677
C15	0.000	0.000	3.510
C16	0.000	0.000	-3.510
H17	0.000	3.388	1.229
H18	0.000	-3.388	1.229
H19	0.000	-3.388	-1.229
H20	0.000	3.388	-1.229
H21	0.000	2.144	3.364
H22	0.000	-2.144	3.364
H23	0.000	-2.144	-3.364
H24	0.000	2.144	-3.364
H25	0.000	0.000	4.591
H26	0.000	0.000	-4.591

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		1.4225	1.4214	1.4214	2.4637	2.4637	2.4311	2.4311	3.7334	3.7334	2.4567	2.4567	2.8218	2.8218	2.7983	4.2208	3.4276	3.4276	3.9045	3.9045	3.4108	3.4108	4.6048	4.6048	3.8800	5.3025
C2	1.4225		2.4637	2.4637	1.4214	1.4214	3.7334	3.7334	2.4311	2.4311	2.8218	2.8218	2.4567	2.4567	4.2208	2.7983	3.9045	3.9045	3.4276	3.4276	4.6048	4.6048	3.4108	3.4108	5.3025	3.8800
C3	1.4214	2.4637		2.4605	3.7626	2.8465	1.3988	2.8096	4.8948	4.2452	1.4352	3.7614	4.2432	2.4324	2.4220	5.0839	2.1667	4.6226	5.3260	3.4194	2.1451	3.8923	5.8569	4.8738	3.3985	6.1391
C4	1.4214	2.4637	2.4605		2.8465	3.7626	2.8096	1.3988	4.2452	4.8948	3.7614	1.4352	2.4324	4.2432	2.4220	5.0839	4.6226	2.1667	3.4194	5.3260	3.8923	2.1451	4.8738	5.8569	3.3985	6.1391
C5	2.4637	1.4214	3.7626	2.8465		2.4605	4.8948	4.2452	1.3988	2.8096	4.2432	2.4324	1.4352	3.7614	5.0839	2.4220	5.3260	3.4194	2.1667	4.6226	5.8569	4.8738	2.1451	3.8923	6.1391	3.3985
C6	2.4637	1.4214	2.8465	3.7626	2.4605		4.2452	4.8948	2.8096	1.3988	2.4324	4.2432	3.7614	1.4352	5.0839	2.4220	3.4194	5.3260	4.6226	2.1667	4.8738	5.8569	3.8923	2.1451	6.1391	3.3985
C7	2.4311	3.7334	1.3988	2.8096	4.8948	4.2452		2.4131	6.1379	5.6437	2.4821	4.2446	5.0658	3.7158	1.3888	6.4453	2.7012	4.8630	6.1256	4.6011	1.0827	3.3938	7.0350	6.2566	2.1416	7.5106
C8	2.4311	3.7334	2.8096	1.3988	4.2452	4.8948	2.4131		5.6437	6.1379	4.2446	2.4821	3.7158	5.0658	1.3888	6.4453	4.8630	2.7012	4.6011	6.1256	3.3938	1.0827	6.2566	7.0350	2.1416	7.5106
C9	3.7334	2.4311	4.8948	4.2452	1.3988	2.8096	6.1379	5.6437		2.4131	5.0658	3.7158	2.4821	4.2446	6.4453	1.3888	6.1256	4.6011	2.7012	4.8630	7.0350	6.2566	1.0827	3.3938	7.5106	2.1416
C10	3.7334	2.4311	4.2452	4.8948	2.8096	1.3988	5.6437	6.1379	2.4131		3.7158	5.0658	4.2446	2.4821	6.4453	1.3888	4.6011	6.1256	4.8630	2.7012	6.2566	7.0350	3.3938	1.0827	7.5106	2.1416
C11	2.4567	2.8218	1.4352	3.7614	4.2432	2.4324	2.4821	4.2446	5.0658	3.7158		4.9130	5.0963	1.3549	3.7490	4.8544	1.0829	5.8707	6.1478	2.1221	2.7049	5.3273	6.1234	4.0537	4.6208	5.8132
C12	2.4567	2.8218	3.7614	1.4352	2.4324	4.2432	4.2446	2.4821	3.7158	5.0658	4.9130		1.3549	5.0963	3.7490	4.8544	5.8707	1.0829	2.1221	6.1478	5.3273	2.7049	4.0537	6.1234	4.6208	5.8132
C13	2.8218	2.4567	4.2432	2.4324	1.4352	3.7614	5.0658	3.7158	2.4821	4.2446	5.0963	1.3549		4.9130	4.8544	3.7490	6.1478	2.1221	1.0829	5.8707	6.1234	4.0537	2.7049	5.3273	5.8132	4.6208
C14	2.8218	2.4567	2.4324	4.2432	3.7614	1.4352	3.7158	5.0658	4.2446	2.4821	1.3549	5.0963	4.9130		4.8544	3.7490	2.1221	6.1478	5.8707	1.0829	4.0537	6.1234	5.3273	2.7049	5.8132	4.6208
C15	2.7983	4.2208	2.4220	2.4220	5.0839	5.0839	1.3888	1.3888	6.4453	6.4453	3.7490	3.7490	4.8544	4.8544		7.0191	4.0841	4.0841	5.8254	5.8254	2.1485	2.1485	7.2002	7.2002	1.0817	8.1008
C16	4.2208	2.7983	5.0839	5.0839	2.4220	2.4220	6.4453	6.4453	1.3888	1.3888	4.8544	4.8544	3.7490	3.7490	7.0191		5.8254	5.8254	4.0841	4.0841	7.2002	7.2002	2.1485	2.1485	8.1008	1.0817
H17	3.4276	3.9045	2.1667	4.6226	5.3260	3.4194	2.7012	4.8630	6.1256	4.6011	1.0829	5.8707	6.1478	2.1221	4.0841	5.8254		6.7765	7.2086	2.4583	2.4713	5.9296	7.1903	4.7590	4.7732	6.7348
H18	3.4276	3.9045	4.6226	2.1667	3.4194	5.3260	4.8630	2.7012	4.6011	6.1256	5.8707	1.0829	2.1221	6.1478	4.0841	5.8254	6.7765		2.4583	7.2086	5.9296	2.4713	4.7590	7.1903	4.7732	6.7348
H19	3.9045	3.4276	5.3260	3.4194	2.1667	4.6226	6.1256	4.6011	2.7012	4.8630	6.1478	2.1221	1.0829	5.8707	5.8254	4.0841	7.2086	2.4583		6.7765	7.1903	4.7590	2.4713	5.9296	6.7348	4.7732
H20	3.9045	3.4276	3.4194	5.3260	4.6226	2.1667	4.6011	6.1256	4.8630	2.7012	2.1221	6.1478	5.8707	1.0829	5.8254	4.0841	2.4583	7.2086	6.7765		4.7590	7.1903	5.9296	2.4713	6.7348	4.7732
H21	3.4108	4.6048	2.1451	3.8923	5.8569	4.8738	1.0827	3.3938	7.0350	6.2566	2.7049	5.3273	6.1234	4.0537	2.1485	7.2002	2.4713	5.9296	7.1903	4.7590		4.2873	7.9782	6.7284	2.4700	8.2392
H22	3.4108	4.6048	3.8923	2.1451	4.8738	5.8569	3.3938	1.0827	6.2566	7.0350	5.3273	2.7049	4.0537	6.1234	2.1485	7.2002	5.9296	2.4713	4.7590	7.1903	4.2873		6.7284	7.9782	2.4700	8.2392
H23	4.6048	3.4108	5.8569	4.8738	2.1451	3.8923	7.0350	6.2566	1.0827	3.3938	6.1234	4.0537	2.7049	5.3273	7.2002	2.1485	7.1903	4.7590	2.4713	5.9296	7.9782	6.7284		4.2873	8.2392	2.4700
H24	4.6048	3.4108	4.8738	5.8569	3.8923	2.1451	6.2566	7.0350	3.3938	1.0827	4.0537	6.1234	5.3273	2.7049	7.2002	2.1485	4.7590	7.1903	5.9296	2.4713	6.7284	7.9782	4.2873		8.2392	2.4700
H25	3.8800	5.3025	3.3985	3.3985	6.1391	6.1391	2.1416	2.1416	7.5106	7.5106	4.6208	4.6208	5.8132	5.8132	1.0817	8.1008	4.7732	4.7732	6.7348	6.7348	2.4700	2.4700	8.2392	8.2392		9.1825
H26	5.3025	3.8800	6.1391	6.1391	3.3985	3.3985	7.5106	7.5106	2.1416	2.1416	5.8132	5.8132	4.6208	4.6208	8.1008	1.0817	6.7348	6.7348	4.7732	4.7732	8.2392	8.2392	2.4700	2.4700	9.1825

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.060		C1	C2	C6	120.060
C1	C3	C7	119.090		C1	C3	C11	118.630
C1	C4	C8	119.090		C1	C4	C12	118.630
C2	C1	C3	120.060		C2	C1	C4	120.060
C2	C5	C9	119.090		C2	C5	C13	118.630
C2	C6	C10	119.090		C2	C6	C14	118.630
C3	C1	C4	119.880		C3	C7	C15	120.652
C3	C7	H21	119.092		C3	C11	C14	121.310
C3	C11	H17	118.058		C4	C8	C15	120.652
C4	C8	H22	119.092		C4	C12	C13	121.310
C4	C12	H18	118.058		C5	C2	C6	119.880
C5	C9	C16	120.652		C5	C9	H23	119.092
C5	C13	C12	121.310		C5	C13	H19	118.058
C6	C10	C16	120.652		C6	C10	H24	119.092
C6	C14	C11	121.310		C6	C14	H20	118.058
C7	C3	C11	122.280		C7	C15	C8	120.637
C7	C15	H25	119.682		C8	C4	C12	122.280
C8	C15	H25	119.682		C9	C5	C13	122.280
C9	C16	C10	120.637		C9	C16	H26	119.682
C10	C6	C14	122.280		C10	C16	H26	119.682
C11	C14	H20	120.632		C12	C13	H19	120.632
C13	C12	H18	120.632		C14	C11	H17	120.632
C15	C7	H21	120.256		C15	C8	H22	120.256
C16	C9	H23	120.256		C16	C10	H24	120.256

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.016
2	C	-0.016
3	C	-0.032
4	C	-0.032
5	C	-0.032
6	C	-0.032
7	C	-0.202
8	C	-0.202
9	C	-0.202
10	C	-0.202
11	C	-0.188
12	C	-0.188
13	C	-0.188
14	C	-0.188
15	C	-0.207
16	C	-0.207
17	H	0.213
18	H	0.213
19	H	0.213
20	H	0.213
21	H	0.212
22	H	0.212
23	H	0.212
24	H	0.212
25	H	0.216
26	H	0.216

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -100.853 0.000 0.000 y 0.000 -76.781 0.000 z 0.000 0.000 -76.289

Traceless   x y z x -24.319 0.000 0.000 y 0.000 11.791 0.000 z 0.000 0.000 12.528

Polar 3z2-r2 25.056 x2-y2 -24.073 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	5.336	0.000	0.000
y	0.000	26.749	0.000
z	0.000	0.000	37.851

<r²> (average value of r²) Ų

<r2>	831.338
(<r2>)1/2	28.833