All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-615.539468
Energy at 298.15K	-615.549738
HF Energy	-615.539468
Nuclear repulsion energy	966.900423

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	3216	3077	0.00
2	Ag	3207	3068	0.00
3	Ag	3190	3052	0.00
4	Ag	1699	1626	0.00
5	Ag	1621	1551	0.00
6	Ag	1456	1393	0.00
7	Ag	1367	1308	0.00
8	Ag	1284	1228	0.00
9	Ag	1176	1125	0.00
10	Ag	1104	1057	0.00
11	Ag	813	777	0.00
12	Ag	602	576	0.00
13	Ag	411	394	0.00
14	Au	975	932	0.00
15	Au	901	862	0.00
16	Au	690	660	0.00
17	Au	401	384	0.00
18	Au	153	147	0.00
19	B1g	917	877	0.00
20	B1g	818	783	0.00
21	B1g	540	516	0.00
22	B1g	251	240	0.00
23	B1u	3216	3077	70.94
24	B1u	3190	3052	0.26
25	B1u	3187	3049	2.91
26	B1u	1662	1590	12.63
27	B1u	1505	1440	1.57
28	B1u	1475	1411	10.70
29	B1u	1277	1222	3.50
30	B1u	1126	1077	6.74
31	B1u	1014	970	0.82
32	B1u	834	798	3.46
33	B1u	704	674	0.15
34	B1u	504	482	2.39
35	B2g	987	944	0.00
36	B2g	967	925	0.00
37	B2g	842	806	0.00
38	B2g	786	752	0.00
39	B2g	586	561	0.00
40	B2g	515	493	0.00
41	B2g	264	253	0.00
42	B2u	3206	3068	69.99
43	B2u	3198	3059	22.27
44	B2u	1673	1600	4.40
45	B2u	1544	1477	2.48
46	B2u	1478	1414	2.78
47	B2u	1379	1319	5.69
48	B2u	1247	1193	0.02
49	B2u	1215	1162	15.23
50	B2u	1181	1129	0.51
51	B2u	990	947	0.06
52	B2u	550	527	2.61
53	B2u	357	342	1.36
54	B3g	3198	3060	0.00
55	B3g	3187	3049	0.00
56	B3g	1654	1582	0.00
57	B3g	1557	1489	0.00
58	B3g	1450	1387	0.00
59	B3g	1434	1372	0.00
60	B3g	1269	1214	0.00
61	B3g	1208	1156	0.00
62	B3g	1133	1084	0.00
63	B3g	747	715	0.00
64	B3g	505	483	0.00
65	B3g	461	441	0.00
66	B3u	975	933	1.99
67	B3u	864	826	112.81
68	B3u	760	727	11.51
69	B3u	726	694	29.55
70	B3u	499	477	1.38
71	B3u	218	208	7.54
72	B3u	100	96	0.45

Unscaled Zero Point Vibrational Energy (zpe) 45696.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 43718.2 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
0.03380	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	1.230
H18	0.000	-3.398	1.230
H19	0.000	-3.398	-1.230
H20	0.000	3.398	-1.230
H21	0.000	2.149	3.375
H22	0.000	-2.149	3.375
H23	0.000	-2.149	-3.375
H24	0.000	2.149	-3.375
H25	0.000	0.000	4.605
H26	0.000	0.000	-4.605

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	1.4257	1.4257	2.4686	2.4686	2.4371	2.4371	3.7407	3.7407	2.4596	2.4596	2.8260	2.8260	2.8063	4.2302	3.4374	3.4374	3.9138	3.9138	3.4220	3.4220	4.6175	4.6175	3.8933	5.3172
C2	1.4238		2.4686	2.4686	1.4257	1.4257	3.7407	3.7407	2.4371	2.4371	2.8260	2.8260	2.4596	2.4596	4.2302	2.8063	3.9138	3.9138	3.4374	3.4374	4.6175	4.6175	3.4220	3.4220	5.3172	3.8933
C3	1.4257	2.4686		2.4676	3.7717	2.8524	1.4021	2.8163	4.9057	4.2544	1.4348	3.7678	4.2517	2.4369	2.4288	5.0961	2.1733	4.6362	5.3394	3.4261	2.1530	3.9040	5.8732	4.8876	3.4101	6.1564
C4	1.4257	2.4686	2.4676		2.8524	3.7717	2.8163	1.4021	4.2544	4.9057	3.7678	1.4348	2.4369	4.2517	2.4288	5.0961	4.6362	2.1733	3.4261	5.3394	3.9040	2.1530	4.8876	5.8732	3.4101	6.1564
C5	2.4686	1.4257	3.7717	2.8524		2.4676	4.9057	4.2544	1.4021	2.8163	4.2517	2.4369	1.4348	3.7678	5.0961	2.4288	5.3394	3.4261	2.1733	4.6362	5.8732	4.8876	2.1530	3.9040	6.1564	3.4101
C6	2.4686	1.4257	2.8524	3.7717	2.4676		4.2544	4.9057	2.8163	1.4021	2.4369	4.2517	3.7678	1.4348	5.0961	2.4288	3.4261	5.3394	4.6362	2.1733	4.8876	5.8732	3.9040	2.1530	6.1564	3.4101
C7	2.4371	3.7407	1.4021	2.8163	4.9057	4.2544		2.4175	6.1512	5.6562	2.4856	4.2508	5.0757	3.7245	1.3919	6.4604	2.7109	4.8764	6.1392	4.6108	1.0878	3.4021	7.0536	6.2739	2.1493	7.5310
C8	2.4371	3.7407	2.8163	1.4021	4.2544	4.9057	2.4175		5.6562	6.1512	4.2508	2.4856	3.7245	5.0757	1.3919	6.4604	4.8764	2.7109	4.6108	6.1392	3.4021	1.0878	6.2739	7.0536	2.1493	7.5310
C9	3.7407	2.4371	4.9057	4.2544	1.4021	2.8163	6.1512	5.6562		2.4175	5.0757	3.7245	2.4856	4.2508	6.4604	1.3919	6.1392	4.6108	2.7109	4.8764	7.0536	6.2739	1.0878	3.4021	7.5310	2.1493
C10	3.7407	2.4371	4.2544	4.9057	2.8163	1.4021	5.6562	6.1512	2.4175		3.7245	5.0757	4.2508	2.4856	6.4604	1.3919	4.6108	6.1392	4.8764	2.7109	6.2739	7.0536	3.4021	1.0878	7.5310	2.1493
C11	2.4596	2.8260	1.4348	3.7678	4.2517	2.4369	2.4856	4.2508	5.0757	3.7245		4.9188	5.1034	1.3602	3.7555	4.8657	1.0878	5.8834	6.1611	2.1280	2.7126	5.3386	6.1385	4.0669	4.6320	5.8296
C12	2.4596	2.8260	3.7678	1.4348	2.4369	4.2517	4.2508	2.4856	3.7245	5.0757	4.9188		1.3602	5.1034	3.7555	4.8657	5.8834	1.0878	2.1280	6.1611	5.3386	2.7126	4.0669	6.1385	4.6320	5.8296
C13	2.8260	2.4596	4.2517	2.4369	1.4348	3.7678	5.0757	3.7245	2.4856	4.2508	5.1034	1.3602		4.9188	4.8657	3.7555	6.1611	2.1280	1.0878	5.8834	6.1385	4.0669	2.7126	5.3386	5.8296	4.6320
C14	2.8260	2.4596	2.4369	4.2517	3.7678	1.4348	3.7245	5.0757	4.2508	2.4856	1.3602	5.1034	4.9188		4.8657	3.7555	2.1280	6.1611	5.8834	1.0878	4.0669	6.1385	5.3386	2.7126	5.8296	4.6320
C15	2.8063	4.2302	2.4288	2.4288	5.0961	5.0961	1.3919	1.3919	6.4604	6.4604	3.7555	3.7555	4.8657	4.8657		7.0365	4.0970	4.0970	5.8387	5.8387	2.1538	2.1538	7.2204	7.2204	1.0870	8.1235
C16	4.2302	2.8063	5.0961	5.0961	2.4288	2.4288	6.4604	6.4604	1.3919	1.3919	4.8657	4.8657	3.7555	3.7555	7.0365		5.8387	5.8387	4.0970	4.0970	7.2204	7.2204	2.1538	2.1538	8.1235	1.0870
H17	3.4374	3.9138	2.1733	4.6362	5.3394	3.4261	2.7109	4.8764	6.1392	4.6108	1.0878	5.8834	6.1611	2.1280	4.0970	5.8387		6.7965	7.2277	2.4592	2.4825	5.9477	7.2093	4.7710	4.7899	6.7523
H18	3.4374	3.9138	4.6362	2.1733	3.4261	5.3394	4.8764	2.7109	4.6108	6.1392	5.8834	1.0878	2.1280	6.1611	4.0970	5.8387	6.7965		2.4592	7.2277	5.9477	2.4825	4.7710	7.2093	4.7899	6.7523
H19	3.9138	3.4374	5.3394	3.4261	2.1733	4.6362	6.1392	4.6108	2.7109	4.8764	6.1611	2.1280	1.0878	5.8834	5.8387	4.0970	7.2277	2.4592		6.7965	7.2093	4.7710	2.4825	5.9477	6.7523	4.7899
H20	3.9138	3.4374	3.4261	5.3394	4.6362	2.1733	4.6108	6.1392	4.8764	2.7109	2.1280	6.1611	5.8834	1.0878	5.8387	4.0970	2.4592	7.2277	6.7965		4.7710	7.2093	5.9477	2.4825	6.7523	4.7899
H21	3.4220	4.6175	2.1530	3.9040	5.8732	4.8876	1.0878	3.4021	7.0536	6.2739	2.7126	5.3386	6.1385	4.0669	2.1538	7.2204	2.4825	5.9477	7.2093	4.7710		4.2981	8.0022	6.7499	2.4763	8.2645
H22	3.4220	4.6175	3.9040	2.1530	4.8876	5.8732	3.4021	1.0878	6.2739	7.0536	5.3386	2.7126	4.0669	6.1385	2.1538	7.2204	5.9477	2.4825	4.7710	7.2093	4.2981		6.7499	8.0022	2.4763	8.2645
H23	4.6175	3.4220	5.8732	4.8876	2.1530	3.9040	7.0536	6.2739	1.0878	3.4021	6.1385	4.0669	2.7126	5.3386	7.2204	2.1538	7.2093	4.7710	2.4825	5.9477	8.0022	6.7499		4.2981	8.2645	2.4763
H24	4.6175	3.4220	4.8876	5.8732	3.9040	2.1530	6.2739	7.0536	3.4021	1.0878	4.0669	6.1385	5.3386	2.7126	7.2204	2.1538	4.7710	7.2093	5.9477	2.4825	6.7499	8.0022	4.2981		8.2645	2.4763
H25	3.8933	5.3172	3.4101	3.4101	6.1564	6.1564	2.1493	2.1493	7.5310	7.5310	4.6320	4.6320	5.8296	5.8296	1.0870	8.1235	4.7899	4.7899	6.7523	6.7523	2.4763	2.4763	8.2645	8.2645		9.2105
H26	5.3172	3.8933	6.1564	6.1564	3.4101	3.4101	7.5310	7.5310	2.1493	2.1493	5.8296	5.8296	4.6320	4.6320	8.1235	1.0870	6.7523	6.7523	4.7899	4.7899	8.2645	8.2645	2.4763	2.4763	9.2105

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.068		C1	C2	C6	120.068
C1	C3	C7	119.044		C1	C3	C11	118.601
C1	C4	C8	119.044		C1	C4	C12	118.601
C2	C1	C3	120.068		C2	C1	C4	120.068
C2	C5	C9	119.044		C2	C5	C13	118.601
C2	C6	C10	119.044		C2	C6	C14	118.601
C3	C1	C4	119.864		C3	C7	C15	120.748
C3	C7	H21	119.155		C3	C11	C14	121.332
C3	C11	H17	118.327		C4	C8	C15	120.748
C4	C8	H22	119.155		C4	C12	C13	121.332
C4	C12	H18	118.327		C5	C2	C6	119.864
C5	C9	C16	120.748		C5	C9	H23	119.155
C5	C13	C12	121.332		C5	C13	H19	118.327
C6	C10	C16	120.748		C6	C10	H24	119.155
C6	C14	C11	121.332		C6	C14	H20	118.327
C7	C3	C11	122.356		C7	C15	C8	120.552
C7	C15	H25	119.724		C8	C4	C12	122.356
C8	C15	H25	119.724		C9	C5	C13	122.356
C9	C16	C10	120.552		C9	C16	H26	119.724
C10	C6	C14	122.356		C10	C16	H26	119.724
C11	C14	H20	120.342		C12	C13	H19	120.342
C13	C12	H18	120.342		C14	C11	H17	120.342
C15	C7	H21	120.097		C15	C8	H22	120.097
C16	C9	H23	120.097		C16	C10	H24	120.097

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	-0.021
2	C	-0.021
3	C	0.142
4	C	0.142
5	C	0.142
6	C	0.142
7	C	-0.247
8	C	-0.247
9	C	-0.247
10	C	-0.247
11	C	-0.216
12	C	-0.216
13	C	-0.216
14	C	-0.216
15	C	-0.158
16	C	-0.158
17	H	0.165
18	H	0.165
19	H	0.165
20	H	0.165
21	H	0.163
22	H	0.163
23	H	0.163
24	H	0.163
25	H	0.165
26	H	0.165

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -96.790 0.000 0.000 y 0.000 -77.848 0.000 z 0.000 0.000 -77.489

Traceless   x y z x -19.121 0.000 0.000 y 0.000 9.291 0.000 z 0.000 0.000 9.830

Polar 3z2-r2 19.660 x2-y2 -18.941 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	7.301	0.000	0.000
y	0.000	28.379	0.000
z	0.000	0.000	39.966

<r²> (average value of r²) Ų

<r2>	834.448
(<r2>)1/2	28.887