All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-615.554344
Energy at 298.15K	-615.564659
HF Energy	-615.554344
Nuclear repulsion energy	966.998837

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 B3PW91/6-31G**

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	3214	3080	0.00
2	Ag	3205	3071	0.00
3	Ag	3188	3056	0.00
4	Ag	1698	1627	0.00
5	Ag	1618	1550	0.00
6	Ag	1455	1395	0.00
7	Ag	1364	1307	0.00
8	Ag	1281	1227	0.00
9	Ag	1171	1122	0.00
10	Ag	1101	1056	0.00
11	Ag	812	778	0.00
12	Ag	602	577	0.00
13	Ag	411	394	0.00
14	Au	977	937	0.00
15	Au	903	865	0.00
16	Au	689	660	0.00
17	Au	401	384	0.00
18	Au	153	147	0.00
19	B1g	918	880	0.00
20	B1g	818	784	0.00
21	B1g	539	516	0.00
22	B1g	250	240	0.00
23	B1u	3214	3080	61.90
24	B1u	3189	3056	0.03
25	B1u	3185	3053	2.29
26	B1u	1660	1591	12.43
27	B1u	1502	1439	2.15
28	B1u	1468	1407	10.03
29	B1u	1272	1219	3.60
30	B1u	1122	1075	7.09
31	B1u	1014	971	0.85
32	B1u	833	798	3.49
33	B1u	704	674	0.14
34	B1u	504	483	2.43
35	B2g	989	948	0.00
36	B2g	970	930	0.00
37	B2g	838	803	0.00
38	B2g	785	752	0.00
39	B2g	586	562	0.00
40	B2g	515	494	0.00
41	B2g	264	253	0.00
42	B2u	3204	3071	62.46
43	B2u	3196	3063	20.05
44	B2u	1670	1601	4.10
45	B2u	1541	1477	2.41
46	B2u	1473	1411	3.03
47	B2u	1377	1320	5.40
48	B2u	1244	1192	0.06
49	B2u	1209	1159	15.51
50	B2u	1174	1125	0.50
51	B2u	989	948	0.05
52	B2u	550	527	2.61
53	B2u	357	343	1.38
54	B3g	3196	3063	0.00
55	B3g	3185	3053	0.00
56	B3g	1652	1584	0.00
57	B3g	1552	1488	0.00
58	B3g	1445	1385	0.00
59	B3g	1430	1371	0.00
60	B3g	1263	1210	0.00
61	B3g	1203	1153	0.00
62	B3g	1130	1083	0.00
63	B3g	747	715	0.00
64	B3g	505	484	0.00
65	B3g	461	442	0.00
66	B3u	979	938	1.66
67	B3u	862	826	107.39
68	B3u	759	728	11.51
69	B3u	724	694	28.09
70	B3u	499	478	1.34
71	B3u	218	209	7.33
72	B3u	100	96	0.42

Unscaled Zero Point Vibrational Energy (zpe) 45635.6 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 43737.2 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 B3PW91/6-31G**

A	B	C
0.03381	0.01857	0.01199

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.712
C2	0.000	0.000	-0.712
C3	0.000	1.234	1.426
C4	0.000	-1.234	1.426
C5	0.000	-1.234	-1.426
C6	0.000	1.234	-1.426
C7	0.000	1.209	2.828
C8	0.000	-1.209	2.828
C9	0.000	-1.209	-2.828
C10	0.000	1.209	-2.828
C11	0.000	2.459	0.680
C12	0.000	-2.459	0.680
C13	0.000	-2.459	-0.680
C14	0.000	2.459	-0.680
C15	0.000	0.000	3.518
C16	0.000	0.000	-3.518
H17	0.000	3.398	1.229
H18	0.000	-3.398	1.229
H19	0.000	-3.398	-1.229
H20	0.000	3.398	-1.229
H21	0.000	2.148	3.374
H22	0.000	-2.148	3.374
H23	0.000	-2.148	-3.374
H24	0.000	2.148	-3.374
H25	0.000	0.000	4.604
H26	0.000	0.000	-4.604

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		1.4238	1.4256	1.4256	2.4684	2.4684	2.4369	2.4369	3.7405	3.7405	2.4596	2.4596	2.8260	2.8260	2.8059	4.2297	3.4368	3.4368	3.9131	3.9131	3.4211	3.4211	4.6166	4.6166	3.8923	5.3161
C2	1.4238		2.4684	2.4684	1.4256	1.4256	3.7405	3.7405	2.4369	2.4369	2.8260	2.8260	2.4596	2.4596	4.2297	2.8059	3.9131	3.9131	3.4368	3.4368	4.6166	4.6166	3.4211	3.4211	5.3161	3.8923
C3	1.4256	2.4684		2.4675	3.7714	2.8521	1.4021	2.8161	4.9053	4.2540	1.4349	3.7678	4.2515	2.4367	2.4285	5.0955	2.1729	4.6356	5.3386	3.4253	2.1523	3.9032	5.8722	4.8867	3.4092	6.1552
C4	1.4256	2.4684	2.4675		2.8521	3.7714	2.8161	1.4021	4.2540	4.9053	3.7678	1.4349	2.4367	4.2515	2.4285	5.0955	4.6356	2.1729	3.4253	5.3386	3.9032	2.1523	4.8867	5.8722	3.4092	6.1552
C5	2.4684	1.4256	3.7714	2.8521		2.4675	4.9053	4.2540	1.4021	2.8161	4.2515	2.4367	1.4349	3.7678	5.0955	2.4285	5.3386	3.4253	2.1729	4.6356	5.8722	4.8867	2.1523	3.9032	6.1552	3.4092
C6	2.4684	1.4256	2.8521	3.7714	2.4675		4.2540	4.9053	2.8161	1.4021	2.4367	4.2515	3.7678	1.4349	5.0955	2.4285	3.4253	5.3386	4.6356	2.1729	4.8867	5.8722	3.9032	2.1523	6.1552	3.4092
C7	2.4369	3.7405	1.4021	2.8161	4.9053	4.2540		2.4173	6.1508	5.6558	2.4855	4.2507	5.0754	3.7242	1.3917	6.4598	2.7107	4.8759	6.1383	4.6100	1.0871	3.4013	7.0525	6.2730	2.1485	7.5297
C8	2.4369	3.7405	2.8161	1.4021	4.2540	4.9053	2.4173		5.6558	6.1508	4.2507	2.4855	3.7242	5.0754	1.3917	6.4598	4.8759	2.7107	4.6100	6.1383	3.4013	1.0871	6.2730	7.0525	2.1485	7.5297
C9	3.7405	2.4369	4.9053	4.2540	1.4021	2.8161	6.1508	5.6558		2.4173	5.0754	3.7242	2.4855	4.2507	6.4598	1.3917	6.1383	4.6100	2.7107	4.8759	7.0525	6.2730	1.0871	3.4013	7.5297	2.1485
C10	3.7405	2.4369	4.2540	4.9053	2.8161	1.4021	5.6558	6.1508	2.4173		3.7242	5.0754	4.2507	2.4855	6.4598	1.3917	4.6100	6.1383	4.8759	2.7107	6.2730	7.0525	3.4013	1.0871	7.5297	2.1485
C11	2.4596	2.8260	1.4349	3.7678	4.2515	2.4367	2.4855	4.2507	5.0754	3.7242		4.9188	5.1034	1.3600	3.7552	4.8652	1.0872	5.8828	6.1604	2.1273	2.7122	5.3378	6.1376	4.0662	4.6312	5.8285
C12	2.4596	2.8260	3.7678	1.4349	2.4367	4.2515	4.2507	2.4855	3.7242	5.0754	4.9188		1.3600	5.1034	3.7552	4.8652	5.8828	1.0872	2.1273	6.1604	5.3378	2.7122	4.0662	6.1376	4.6312	5.8285
C13	2.8260	2.4596	4.2515	2.4367	1.4349	3.7678	5.0754	3.7242	2.4855	4.2507	5.1034	1.3600		4.9188	4.8652	3.7552	6.1604	2.1273	1.0872	5.8828	6.1376	4.0662	2.7122	5.3378	5.8285	4.6312
C14	2.8260	2.4596	2.4367	4.2515	3.7678	1.4349	3.7242	5.0754	4.2507	2.4855	1.3600	5.1034	4.9188		4.8652	3.7552	2.1273	6.1604	5.8828	1.0872	4.0662	6.1376	5.3378	2.7122	5.8285	4.6312
C15	2.8059	4.2297	2.4285	2.4285	5.0955	5.0955	1.3917	1.3917	6.4598	6.4598	3.7552	3.7552	4.8652	4.8652		7.0356	4.0966	4.0966	5.8376	5.8376	2.1533	2.1533	7.2192	7.2192	1.0864	8.1220
C16	4.2297	2.8059	5.0955	5.0955	2.4285	2.4285	6.4598	6.4598	1.3917	1.3917	4.8652	4.8652	3.7552	3.7552	7.0356		5.8376	5.8376	4.0966	4.0966	7.2192	7.2192	2.1533	2.1533	8.1220	1.0864
H17	3.4368	3.9131	2.1729	4.6356	5.3386	3.4253	2.7107	4.8759	6.1383	4.6100	1.0872	5.8828	6.1604	2.1273	4.0966	5.8376		6.7954	7.2264	2.4583	2.4823	5.9465	7.2078	4.7699	4.7890	6.7507
H18	3.4368	3.9131	4.6356	2.1729	3.4253	5.3386	4.8759	2.7107	4.6100	6.1383	5.8828	1.0872	2.1273	6.1604	4.0966	5.8376	6.7954		2.4583	7.2264	5.9465	2.4823	4.7699	7.2078	4.7890	6.7507
H19	3.9131	3.4368	5.3386	3.4253	2.1729	4.6356	6.1383	4.6100	2.7107	4.8759	6.1604	2.1273	1.0872	5.8828	5.8376	4.0966	7.2264	2.4583		6.7954	7.2078	4.7699	2.4823	5.9465	6.7507	4.7890
H20	3.9131	3.4368	3.4253	5.3386	4.6356	2.1729	4.6100	6.1383	4.8759	2.7107	2.1273	6.1604	5.8828	1.0872	5.8376	4.0966	2.4583	7.2264	6.7954		4.7699	7.2078	5.9465	2.4823	6.7507	4.7890
H21	3.4211	4.6166	2.1523	3.9032	5.8722	4.8867	1.0871	3.4013	7.0525	6.2730	2.7122	5.3378	6.1376	4.0662	2.1533	7.2192	2.4823	5.9465	7.2078	4.7699		4.2970	8.0004	6.7485	2.4756	8.2627
H22	3.4211	4.6166	3.9032	2.1523	4.8867	5.8722	3.4013	1.0871	6.2730	7.0525	5.3378	2.7122	4.0662	6.1376	2.1533	7.2192	5.9465	2.4823	4.7699	7.2078	4.2970		6.7485	8.0004	2.4756	8.2627
H23	4.6166	3.4211	5.8722	4.8867	2.1523	3.9032	7.0525	6.2730	1.0871	3.4013	6.1376	4.0662	2.7122	5.3378	7.2192	2.1533	7.2078	4.7699	2.4823	5.9465	8.0004	6.7485		4.2970	8.2627	2.4756
H24	4.6166	3.4211	4.8867	5.8722	3.9032	2.1523	6.2730	7.0525	3.4013	1.0871	4.0662	6.1376	5.3378	2.7122	7.2192	2.1533	4.7699	7.2078	5.9465	2.4823	6.7485	8.0004	4.2970		8.2627	2.4756
H25	3.8923	5.3161	3.4092	3.4092	6.1552	6.1552	2.1485	2.1485	7.5297	7.5297	4.6312	4.6312	5.8285	5.8285	1.0864	8.1220	4.7890	4.7890	6.7507	6.7507	2.4756	2.4756	8.2627	8.2627		9.2084
H26	5.3161	3.8923	6.1552	6.1552	3.4092	3.4092	7.5297	7.5297	2.1485	2.1485	5.8285	5.8285	4.6312	4.6312	8.1220	1.0864	6.7507	6.7507	4.7890	4.7890	8.2627	8.2627	2.4756	2.4756	9.2084

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.064		C1	C2	C6	120.064
C1	C3	C7	119.038		C1	C3	C11	118.606
C1	C4	C8	119.038		C1	C4	C12	118.606
C2	C1	C3	120.064		C2	C1	C4	120.064
C2	C5	C9	119.038		C2	C5	C13	118.606
C2	C6	C10	119.038		C2	C6	C14	118.606
C3	C1	C4	119.871		C3	C7	C15	120.743
C3	C7	H21	119.145		C3	C11	C14	121.330
C3	C11	H17	118.329		C4	C8	C15	120.743
C4	C8	H22	119.145		C4	C12	C13	121.330
C4	C12	H18	118.329		C5	C2	C6	119.871
C5	C9	C16	120.743		C5	C9	H23	119.145
C5	C13	C12	121.330		C5	C13	H19	118.329
C6	C10	C16	120.743		C6	C10	H24	119.145
C6	C14	C11	121.330		C6	C14	H20	118.329
C7	C3	C11	122.356		C7	C15	C8	120.567
C7	C15	H25	119.717		C8	C4	C12	122.356
C8	C15	H25	119.717		C9	C5	C13	122.356
C9	C16	C10	120.567		C9	C16	H26	119.717
C10	C6	C14	122.356		C10	C16	H26	119.717
C11	C14	H20	120.341		C12	C13	H19	120.341
C13	C12	H18	120.341		C14	C11	H17	120.341
C15	C7	H21	120.112		C15	C8	H22	120.112
C16	C9	H23	120.112		C16	C10	H24	120.112

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.015
2	C	-0.015
3	C	0.101
4	C	0.101
5	C	0.101
6	C	0.101
7	C	-0.184
8	C	-0.184
9	C	-0.184
10	C	-0.184
11	C	-0.154
12	C	-0.154
13	C	-0.154
14	C	-0.154
15	C	-0.117
16	C	-0.117
17	H	0.122
18	H	0.122
19	H	0.122
20	H	0.122
21	H	0.120
22	H	0.120
23	H	0.120
24	H	0.120
25	H	0.123
26	H	0.123

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -96.671 0.000 0.000 y 0.000 -77.988 0.000 z 0.000 0.000 -77.706

Traceless   x y z x -18.824 0.000 0.000 y 0.000 9.201 0.000 z 0.000 0.000 9.623

Polar 3z2-r2 19.246 x2-y2 -18.683 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	7.402	0.000	0.000
y	0.000	28.524	0.000
z	0.000	0.000	40.130

<r²> (average value of r²) Ų

<r2>	834.340
(<r2>)1/2	28.885