All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at PBE1PBE/6-311G**

	hartrees
Energy at 0K	-615.174504
Energy at 298.15K	-615.184922
HF Energy	-615.174504
Nuclear repulsion energy	969.572316

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 PBE1PBE/6-311G**

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	3212	3082	0.00
2	Ag	3203	3073	0.00
3	Ag	3187	3057	0.00
4	Ag	1704	1635	0.00
5	Ag	1619	1553	0.00
6	Ag	1459	1400	0.00
7	Ag	1365	1310	0.00
8	Ag	1280	1228	0.00
9	Ag	1167	1119	0.00
10	Ag	1100	1056	0.00
11	Ag	815	782	0.00
12	Ag	605	580	0.00
13	Ag	413	396	0.00
14	Au	987	947	0.00
15	Au	911	874	0.00
16	Au	691	663	0.00
17	Au	402	386	0.00
18	Au	152	146	0.00
19	B1g	924	886	0.00
20	B1g	820	786	0.00
21	B1g	538	516	0.00
22	B1g	250	240	0.00
23	B1u	3212	3081	50.45
24	B1u	3187	3057	0.00
25	B1u	3184	3054	2.01
26	B1u	1664	1597	13.39
27	B1u	1506	1445	3.93
28	B1u	1465	1406	8.21
29	B1u	1270	1219	4.02
30	B1u	1120	1075	8.82
31	B1u	1020	979	1.19
32	B1u	836	802	4.34
33	B1u	706	678	0.08
34	B1u	505	485	2.68
35	B2g	998	957	0.00
36	B2g	981	941	0.00
37	B2g	840	806	0.00
38	B2g	786	754	0.00
39	B2g	589	565	0.00
40	B2g	515	494	0.00
41	B2g	262	252	0.00
42	B2u	3203	3073	54.16
43	B2u	3194	3065	17.52
44	B2u	1673	1605	3.74
45	B2u	1545	1482	2.34
46	B2u	1473	1413	4.67
47	B2u	1372	1317	6.05
48	B2u	1244	1193	0.23
49	B2u	1205	1156	16.51
50	B2u	1167	1119	0.56
51	B2u	992	951	0.00
52	B2u	551	529	2.58
53	B2u	359	344	1.61
54	B3g	3195	3065	0.00
55	B3g	3184	3054	0.00
56	B3g	1660	1592	0.00
57	B3g	1552	1489	0.00
58	B3g	1444	1386	0.00
59	B3g	1427	1369	0.00
60	B3g	1263	1212	0.00
61	B3g	1200	1151	0.00
62	B3g	1132	1086	0.00
63	B3g	749	719	0.00
64	B3g	507	486	0.00
65	B3g	462	444	0.00
66	B3u	989	949	0.87
67	B3u	863	828	109.17
68	B3u	760	729	16.07
69	B3u	728	698	42.37
70	B3u	500	480	1.94
71	B3u	215	206	11.49
72	B3u	98	94	0.69

Unscaled Zero Point Vibrational Energy (zpe) 45677.1 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 43822.6 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 PBE1PBE/6-311G**

A	B	C
0.03398	0.01868	0.01205

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.710
C2	0.000	0.000	-0.710
C3	0.000	1.230	1.422
C4	0.000	-1.230	1.422
C5	0.000	-1.230	-1.422
C6	0.000	1.230	-1.422
C7	0.000	1.205	2.820
C8	0.000	-1.205	2.820
C9	0.000	-1.205	-2.820
C10	0.000	1.205	-2.820
C11	0.000	2.453	0.678
C12	0.000	-2.453	0.678
C13	0.000	-2.453	-0.678
C14	0.000	2.453	-0.678
C15	0.000	0.000	3.508
C16	0.000	0.000	-3.508
H17	0.000	3.390	1.227
H18	0.000	-3.390	1.227
H19	0.000	-3.390	-1.227
H20	0.000	3.390	-1.227
H21	0.000	2.144	3.365
H22	0.000	-2.144	3.365
H23	0.000	-2.144	-3.365
H24	0.000	2.144	-3.365
H25	0.000	0.000	4.593
H26	0.000	0.000	-4.593

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		1.4207	1.4209	1.4209	2.4616	2.4616	2.4296	2.4296	3.7303	3.7303	2.4536	2.4536	2.8188	2.8188	2.7976	4.2183	3.4292	3.4292	3.9046	3.9046	3.4125	3.4125	4.6050	4.6050	3.8826	5.3033
C2	1.4207		2.4616	2.4616	1.4209	1.4209	3.7303	3.7303	2.4296	2.4296	2.8188	2.8188	2.4536	2.4536	4.2183	2.7976	3.9046	3.9046	3.4292	3.4292	4.6050	4.6050	3.4125	3.4125	5.3033	3.8826
C3	1.4209	2.4616		2.4596	3.7601	2.8440	1.3981	2.8078	4.8912	4.2420	1.4322	3.7577	4.2396	2.4302	2.4214	5.0810	2.1691	4.6240	5.3255	3.4182	2.1474	3.8936	5.8566	4.8734	3.4011	6.1394
C4	1.4209	2.4616	2.4596		2.8440	3.7601	2.8078	1.3981	4.2420	4.8912	3.7577	1.4322	2.4302	4.2396	2.4214	5.0810	4.6240	2.1691	3.4182	5.3255	3.8936	2.1474	4.8734	5.8566	3.4011	6.1394
C5	2.4616	1.4209	3.7601	2.8440		2.4596	4.8912	4.2420	1.3981	2.8078	4.2396	2.4302	1.4322	3.7577	5.0810	2.4214	5.3255	3.4182	2.1691	4.6240	5.8566	4.8734	2.1474	3.8936	6.1394	3.4011
C6	2.4616	1.4209	2.8440	3.7601	2.4596		4.2420	4.8912	2.8078	1.3981	2.4302	4.2396	3.7577	1.4322	5.0810	2.4214	3.4182	5.3255	4.6240	2.1691	4.8734	5.8566	3.8936	2.1474	6.1394	3.4011
C7	2.4296	3.7303	1.3981	2.8078	4.8912	4.2420		2.4107	6.1334	5.6398	2.4793	4.2398	5.0615	3.7135	1.3879	6.4416	2.7037	4.8636	6.1234	4.5990	1.0858	3.3939	7.0336	6.2556	2.1440	7.5102
C8	2.4296	3.7303	2.8078	1.3981	4.2420	4.8912	2.4107		5.6398	6.1334	4.2398	2.4793	3.7135	5.0615	1.3879	6.4416	4.8636	2.7037	4.5990	6.1234	3.3939	1.0858	6.2556	7.0336	2.1440	7.5102
C9	3.7303	2.4296	4.8912	4.2420	1.3981	2.8078	6.1334	5.6398		2.4107	5.0615	3.7135	2.4793	4.2398	6.4416	1.3879	6.1234	4.5990	2.7037	4.8636	7.0336	6.2556	1.0858	3.3939	7.5102	2.1440
C10	3.7303	2.4296	4.2420	4.8912	2.8078	1.3981	5.6398	6.1334	2.4107		3.7135	5.0615	4.2398	2.4793	6.4416	1.3879	4.5990	6.1234	4.8636	2.7037	6.2556	7.0336	3.3939	1.0858	7.5102	2.1440
C11	2.4536	2.8188	1.4322	3.7577	4.2396	2.4302	2.4793	4.2398	5.0615	3.7135		4.9068	5.0905	1.3553	3.7456	4.8516	1.0859	5.8692	6.1460	2.1225	2.7049	5.3255	6.1222	4.0542	4.6205	5.8136
C12	2.4536	2.8188	3.7577	1.4322	2.4302	4.2396	4.2398	2.4793	3.7135	5.0615	4.9068		1.3553	5.0905	3.7456	4.8516	5.8692	1.0859	2.1225	6.1460	5.3255	2.7049	4.0542	6.1222	4.6205	5.8136
C13	2.8188	2.4536	4.2396	2.4302	1.4322	3.7577	5.0615	3.7135	2.4793	4.2398	5.0905	1.3553		4.9068	4.8516	3.7456	6.1460	2.1225	1.0859	5.8692	6.1222	4.0542	2.7049	5.3255	5.8136	4.6205
C14	2.8188	2.4536	2.4302	4.2396	3.7577	1.4322	3.7135	5.0615	4.2398	2.4793	1.3553	5.0905	4.9068		4.8516	3.7456	2.1225	6.1460	5.8692	1.0859	4.0542	6.1222	5.3255	2.7049	5.8136	4.6205
C15	2.7976	4.2183	2.4214	2.4214	5.0810	5.0810	1.3879	1.3879	6.4416	6.4416	3.7456	3.7456	4.8516	4.8516		7.0158	4.0859	4.0859	5.8234	5.8234	2.1492	2.1492	7.1995	7.1995	1.0850	8.1009
C16	4.2183	2.7976	5.0810	5.0810	2.4214	2.4214	6.4416	6.4416	1.3879	1.3879	4.8516	4.8516	3.7456	3.7456	7.0158		5.8234	5.8234	4.0859	4.0859	7.1995	7.1995	2.1492	2.1492	8.1009	1.0850
H17	3.4292	3.9046	2.1691	4.6240	5.3255	3.4182	2.7037	4.8636	6.1234	4.5990	1.0859	5.8692	6.1460	2.1225	4.0859	5.8234		6.7801	7.2106	2.4541	2.4742	5.9331	7.1914	4.7578	4.7772	6.7353
H18	3.4292	3.9046	4.6240	2.1691	3.4182	5.3255	4.8636	2.7037	4.5990	6.1234	5.8692	1.0859	2.1225	6.1460	4.0859	5.8234	6.7801		2.4541	7.2106	5.9331	2.4742	4.7578	7.1914	4.7772	6.7353
H19	3.9046	3.4292	5.3255	3.4182	2.1691	4.6240	6.1234	4.5990	2.7037	4.8636	6.1460	2.1225	1.0859	5.8692	5.8234	4.0859	7.2106	2.4541		6.7801	7.1914	4.7578	2.4742	5.9331	6.7353	4.7772
H20	3.9046	3.4292	3.4182	5.3255	4.6240	2.1691	4.5990	6.1234	4.8636	2.7037	2.1225	6.1460	5.8692	1.0859	5.8234	4.0859	2.4541	7.2106	6.7801		4.7578	7.1914	5.9331	2.4742	6.7353	4.7772
H21	3.4125	4.6050	2.1474	3.8936	5.8566	4.8734	1.0858	3.3939	7.0336	6.2556	2.7049	5.3255	6.1222	4.0542	2.1492	7.1995	2.4742	5.9331	7.1914	4.7578		4.2890	7.9802	6.7296	2.4712	8.2417
H22	3.4125	4.6050	3.8936	2.1474	4.8734	5.8566	3.3939	1.0858	6.2556	7.0336	5.3255	2.7049	4.0542	6.1222	2.1492	7.1995	5.9331	2.4742	4.7578	7.1914	4.2890		6.7296	7.9802	2.4712	8.2417
H23	4.6050	3.4125	5.8566	4.8734	2.1474	3.8936	7.0336	6.2556	1.0858	3.3939	6.1222	4.0542	2.7049	5.3255	7.1995	2.1492	7.1914	4.7578	2.4742	5.9331	7.9802	6.7296		4.2890	8.2417	2.4712
H24	4.6050	3.4125	4.8734	5.8566	3.8936	2.1474	6.2556	7.0336	3.3939	1.0858	4.0542	6.1222	5.3255	2.7049	7.1995	2.1492	4.7578	7.1914	5.9331	2.4742	6.7296	7.9802	4.2890		8.2417	2.4712
H25	3.8826	5.3033	3.4011	3.4011	6.1394	6.1394	2.1440	2.1440	7.5102	7.5102	4.6205	4.6205	5.8136	5.8136	1.0850	8.1009	4.7772	4.7772	6.7353	6.7353	2.4712	2.4712	8.2417	8.2417		9.1859
H26	5.3033	3.8826	6.1394	6.1394	3.4011	3.4011	7.5102	7.5102	2.1440	2.1440	5.8136	5.8136	4.6205	4.6205	8.1009	1.0850	6.7353	6.7353	4.7772	4.7772	8.2417	8.2417	2.4712	2.4712	9.1859

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.058		C1	C2	C6	120.058
C1	C3	C7	119.056		C1	C3	C11	118.628
C1	C4	C8	119.056		C1	C4	C12	118.628
C2	C1	C3	120.058		C2	C1	C4	120.058
C2	C5	C9	119.056		C2	C5	C13	118.628
C2	C6	C10	119.056		C2	C6	C14	118.628
C3	C1	C4	119.885		C3	C7	C15	120.720
C3	C7	H21	119.124		C3	C11	C14	121.314
C3	C11	H17	118.292		C4	C8	C15	120.720
C4	C8	H22	119.124		C4	C12	C13	121.314
C4	C12	H18	118.292		C5	C2	C6	119.885
C5	C9	C16	120.720		C5	C9	H23	119.124
C5	C13	C12	121.314		C5	C13	H19	118.292
C6	C10	C16	120.720		C6	C10	H24	119.124
C6	C14	C11	121.314		C6	C14	H20	118.292
C7	C3	C11	122.316		C7	C15	C8	120.563
C7	C15	H25	119.719		C8	C4	C12	122.316
C8	C15	H25	119.719		C9	C5	C13	122.316
C9	C16	C10	120.563		C9	C16	H26	119.719
C10	C6	C14	122.316		C10	C16	H26	119.719
C11	C14	H20	120.394		C12	C13	H19	120.394
C13	C12	H18	120.394		C14	C11	H17	120.394
C15	C7	H21	120.156		C15	C8	H22	120.156
C16	C9	H23	120.156		C16	C10	H24	120.156

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.077
2	C	-0.077
3	C	-0.026
4	C	-0.026
5	C	-0.026
6	C	-0.026
7	C	-0.075
8	C	-0.075
9	C	-0.075
10	C	-0.075
11	C	-0.049
12	C	-0.049
13	C	-0.049
14	C	-0.049
15	C	-0.082
16	C	-0.082
17	H	0.089
18	H	0.089
19	H	0.089
20	H	0.089
21	H	0.089
22	H	0.089
23	H	0.089
24	H	0.089
25	H	0.102
26	H	0.102

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -99.016 0.000 0.000 y 0.000 -78.715 0.000 z 0.000 0.000 -78.442

Traceless   x y z x -20.438 0.000 0.000 y 0.000 10.014 0.000 z 0.000 0.000 10.424

Polar 3z2-r2 20.848 x2-y2 -20.302 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	9.363	0.000	0.000
y	0.000	29.170	0.000
z	0.000	0.000	40.915

<r²> (average value of r²) Ų

<r2>	830.939
(<r2>)1/2	28.826