All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-612.145210
Energy at 298.15K	-612.155729
HF Energy	-612.145210
Nuclear repulsion energy	965.939739

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 B3PW91/3-21G

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	3222	3097	0.00
2	Ag	3211	3086	0.00
3	Ag	3195	3071	0.00
4	Ag	1668	1604	0.00
5	Ag	1603	1541	0.00
6	Ag	1433	1377	0.00
7	Ag	1372	1319	0.00
8	Ag	1284	1234	0.00
9	Ag	1196	1150	0.00
10	Ag	1105	1062	0.00
11	Ag	834	802	0.00
12	Ag	598	575	0.00
13	Ag	422	406	0.00
14	Au	1010	970	0.00
15	Au	926	890	0.00
16	Au	700	673	0.00
17	Au	405	389	0.00
18	Au	154	148	0.00
19	B1g	939	902	0.00
20	B1g	824	792	0.00
21	B1g	531	511	0.00
22	B1g	252	242	0.00
23	B1u	3222	3097	43.23
24	B1u	3195	3071	0.09
25	B1u	3190	3066	0.77
26	B1u	1634	1571	16.54
27	B1u	1494	1436	1.46
28	B1u	1475	1417	12.74
29	B1u	1299	1249	5.76
30	B1u	1133	1089	6.19
31	B1u	1036	996	0.41
32	B1u	849	816	3.80
33	B1u	721	693	0.08
34	B1u	516	496	2.47
35	B2g	1022	982	0.00
36	B2g	1003	964	0.00
37	B2g	850	817	0.00
38	B2g	791	761	0.00
39	B2g	603	579	0.00
40	B2g	513	493	0.00
41	B2g	263	252	0.00
42	B2u	3211	3086	43.75
43	B2u	3202	3078	10.57
44	B2u	1650	1586	7.92
45	B2u	1526	1467	5.55
46	B2u	1474	1417	1.81
47	B2u	1355	1303	8.43
48	B2u	1246	1198	0.63
49	B2u	1238	1190	11.21
50	B2u	1206	1159	2.37
51	B2u	988	949	0.07
52	B2u	570	547	2.50
53	B2u	366	352	1.53
54	B3g	3202	3078	0.00
55	B3g	3190	3066	0.00
56	B3g	1619	1556	0.00
57	B3g	1547	1487	0.00
58	B3g	1467	1410	0.00
59	B3g	1399	1345	0.00
60	B3g	1299	1248	0.00
61	B3g	1233	1185	0.00
62	B3g	1146	1101	0.00
63	B3g	766	737	0.00
64	B3g	520	500	0.00
65	B3g	473	454	0.00
66	B3u	1015	976	2.57
67	B3u	871	837	158.22
68	B3u	765	735	14.42
69	B3u	733	705	48.69
70	B3u	501	481	2.90
71	B3u	211	203	13.46
72	B3u	100	96	0.92

Unscaled Zero Point Vibrational Energy (zpe) 45887.8 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 44107.4 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 B3PW91/3-21G

A	B	C
0.03370	0.01854	0.01196

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

Geometric Data calculated at B3PW91/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.713
C2	0.000	0.000	-0.713
C3	0.000	1.235	1.428
C4	0.000	-1.235	1.428
C5	0.000	-1.235	-1.428
C6	0.000	1.235	-1.428
C7	0.000	1.211	2.831
C8	0.000	-1.211	2.831
C9	0.000	-1.211	-2.831
C10	0.000	1.211	-2.831
C11	0.000	2.464	0.680
C12	0.000	-2.464	0.680
C13	0.000	-2.464	-0.680
C14	0.000	2.464	-0.680
C15	0.000	0.000	3.520
C16	0.000	0.000	-3.520
H17	0.000	3.399	1.232
H18	0.000	-3.399	1.232
H19	0.000	-3.399	-1.232
H20	0.000	3.399	-1.232
H21	0.000	2.149	3.377
H22	0.000	-2.149	3.377
H23	0.000	-2.149	-3.377
H24	0.000	2.149	-3.377
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		1.4254	1.4273	1.4273	2.4713	2.4713	2.4399	2.4399	3.7448	3.7448	2.4641	2.4641	2.8303	2.8303	2.8078	4.2332	3.4385	3.4385	3.9160	3.9160	3.4229	3.4229	4.6198	4.6198	3.8927	5.3181
C2	1.4254		2.4713	2.4713	1.4273	1.4273	3.7448	3.7448	2.4399	2.4399	2.8303	2.8303	2.4641	2.4641	4.2332	2.8078	3.9160	3.9160	3.4385	3.4385	4.6198	4.6198	3.4229	3.4229	5.3181	3.8927
C3	1.4273	2.4713		2.4705	3.7758	2.8555	1.4035	2.8199	4.9112	4.2588	1.4382	3.7739	4.2575	2.4398	2.4301	5.1001	2.1727	4.6385	5.3432	3.4286	2.1526	3.9055	5.8768	4.8906	3.4093	6.1583
C4	1.4273	2.4713	2.4705		2.8555	3.7758	2.8199	1.4035	4.2588	4.9112	3.7739	1.4382	2.4398	4.2575	2.4301	5.1001	4.6385	2.1727	3.4286	5.3432	3.9055	2.1526	4.8906	5.8768	3.4093	6.1583
C5	2.4713	1.4273	3.7758	2.8555		2.4705	4.9112	4.2588	1.4035	2.8199	4.2575	2.4398	1.4382	3.7739	5.1001	2.4301	5.3432	3.4286	2.1727	4.6385	5.8768	4.8906	2.1526	3.9055	6.1583	3.4093
C6	2.4713	1.4273	2.8555	3.7758	2.4705		4.2588	4.9112	2.8199	1.4035	2.4398	4.2575	3.7739	1.4382	5.1001	2.4301	3.4286	5.3432	4.6385	2.1727	4.8906	5.8768	3.9055	2.1526	6.1583	3.4093
C7	2.4399	3.7448	1.4035	2.8199	4.9112	4.2588		2.4213	6.1581	5.6621	2.4893	4.2578	5.0824	3.7281	1.3932	6.4659	2.7105	4.8793	6.1446	4.6147	1.0857	3.4040	7.0587	6.2783	2.1480	7.5343
C8	2.4399	3.7448	2.8199	1.4035	4.2588	4.9112	2.4213		5.6621	6.1581	4.2578	2.4893	3.7281	5.0824	1.3932	6.4659	4.8793	2.7105	4.6147	6.1446	3.4040	1.0857	6.2783	7.0587	2.1480	7.5343
C9	3.7448	2.4399	4.9112	4.2588	1.4035	2.8199	6.1581	5.6621		2.4213	5.0824	3.7281	2.4893	4.2578	6.4659	1.3932	6.1446	4.6147	2.7105	4.8793	7.0587	6.2783	1.0857	3.4040	7.5343	2.1480
C10	3.7448	2.4399	4.2588	4.9112	2.8199	1.4035	5.6621	6.1581	2.4213		3.7281	5.0824	4.2578	2.4893	6.4659	1.3932	4.6147	6.1446	4.8793	2.7105	6.2783	7.0587	3.4040	1.0857	7.5343	2.1480
C11	2.4641	2.8303	1.4382	3.7739	4.2575	2.4398	2.4893	4.2578	5.0824	3.7281		4.9277	5.1120	1.3603	3.7601	4.8699	1.0858	5.8889	6.1668	2.1284	2.7148	5.3434	6.1432	4.0690	4.6344	5.8316
C12	2.4641	2.8303	3.7739	1.4382	2.4398	4.2575	4.2578	2.4893	3.7281	5.0824	4.9277		1.3603	5.1120	3.7601	4.8699	5.8889	1.0858	2.1284	6.1668	5.3434	2.7148	4.0690	6.1432	4.6344	5.8316
C13	2.8303	2.4641	4.2575	2.4398	1.4382	3.7739	5.0824	3.7281	2.4893	4.2578	5.1120	1.3603		4.9277	4.8699	3.7601	6.1668	2.1284	1.0858	5.8889	6.1432	4.0690	2.7148	5.3434	5.8316	4.6344
C14	2.8303	2.4641	2.4398	4.2575	3.7739	1.4382	3.7281	5.0824	4.2578	2.4893	1.3603	5.1120	4.9277		4.8699	3.7601	2.1284	6.1668	5.8889	1.0858	4.0690	6.1432	5.3434	2.7148	5.8316	4.6344
C15	2.8078	4.2332	2.4301	2.4301	5.1001	5.1001	1.3932	1.3932	6.4659	6.4659	3.7601	3.7601	4.8699	4.8699		7.0410	4.0978	4.0978	5.8428	5.8428	2.1541	2.1541	7.2243	7.2243	1.0849	8.1258
C16	4.2332	2.8078	5.1001	5.1001	2.4301	2.4301	6.4659	6.4659	1.3932	1.3932	4.8699	4.8699	3.7601	3.7601	7.0410		5.8428	5.8428	4.0978	4.0978	7.2243	7.2243	2.1541	2.1541	8.1258	1.0849
H17	3.4385	3.9160	2.1727	4.6385	5.3432	3.4286	2.7105	4.8793	6.1446	4.6147	1.0858	5.8889	6.1668	2.1284	4.0978	5.8428		6.7982	7.2308	2.4636	2.4825	5.9485	7.2126	4.7749	4.7890	6.7547
H18	3.4385	3.9160	4.6385	2.1727	3.4286	5.3432	4.8793	2.7105	4.6147	6.1446	5.8889	1.0858	2.1284	6.1668	4.0978	5.8428	6.7982		2.4636	7.2308	5.9485	2.4825	4.7749	7.2126	4.7890	6.7547
H19	3.9160	3.4385	5.3432	3.4286	2.1727	4.6385	6.1446	4.6147	2.7105	4.8793	6.1668	2.1284	1.0858	5.8889	5.8428	4.0978	7.2308	2.4636		6.7982	7.2126	4.7749	2.4825	5.9485	6.7547	4.7890
H20	3.9160	3.4385	3.4286	5.3432	4.6385	2.1727	4.6147	6.1446	4.8793	2.7105	2.1284	6.1668	5.8889	1.0858	5.8428	4.0978	2.4636	7.2308	6.7982		4.7749	7.2126	5.9485	2.4825	6.7547	4.7890
H21	3.4229	4.6198	2.1526	3.9055	5.8768	4.8906	1.0857	3.4040	7.0587	6.2783	2.7148	5.3434	6.1432	4.0690	2.1541	7.2243	2.4825	5.9485	7.2126	4.7749		4.2985	8.0053	6.7533	2.4757	8.2663
H22	3.4229	4.6198	3.9055	2.1526	4.8906	5.8768	3.4040	1.0857	6.2783	7.0587	5.3434	2.7148	4.0690	6.1432	2.1541	7.2243	5.9485	2.4825	4.7749	7.2126	4.2985		6.7533	8.0053	2.4757	8.2663
H23	4.6198	3.4229	5.8768	4.8906	2.1526	3.9055	7.0587	6.2783	1.0857	3.4040	6.1432	4.0690	2.7148	5.3434	7.2243	2.1541	7.2126	4.7749	2.4825	5.9485	8.0053	6.7533		4.2985	8.2663	2.4757
H24	4.6198	3.4229	4.8906	5.8768	3.9055	2.1526	6.2783	7.0587	3.4040	1.0857	4.0690	6.1432	5.3434	2.7148	7.2243	2.1541	4.7749	7.2126	5.9485	2.4825	6.7533	8.0053	4.2985		8.2663	2.4757
H25	3.8927	5.3181	3.4093	3.4093	6.1583	6.1583	2.1480	2.1480	7.5343	7.5343	4.6344	4.6344	5.8316	5.8316	1.0849	8.1258	4.7890	4.7890	6.7547	6.7547	2.4757	2.4757	8.2663	8.2663		9.2107
H26	5.3181	3.8927	6.1583	6.1583	3.4093	3.4093	7.5343	7.5343	2.1480	2.1480	5.8316	5.8316	4.6344	4.6344	8.1258	1.0849	6.7547	6.7547	4.7890	4.7890	8.2663	8.2663	2.4757	2.4757	9.2107

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.065		C1	C2	C6	120.065
C1	C3	C7	119.062		C1	C3	C11	118.615
C1	C4	C8	119.062		C1	C4	C12	118.615
C2	C1	C3	120.065		C2	C1	C4	120.065
C2	C5	C9	119.062		C2	C5	C13	118.615
C2	C6	C10	119.062		C2	C6	C14	118.615
C3	C1	C4	119.870		C3	C7	C15	120.663
C3	C7	H21	119.167		C3	C11	C14	121.320
C3	C11	H17	118.146		C4	C8	C15	120.663
C4	C8	H22	119.167		C4	C12	C13	121.320
C4	C12	H18	118.146		C5	C2	C6	119.870
C5	C9	C16	120.663		C5	C9	H23	119.167
C5	C13	C12	121.320		C5	C13	H19	118.146
C6	C10	C16	120.663		C6	C10	H24	119.167
C6	C14	C11	121.320		C6	C14	H20	118.146
C7	C3	C11	122.323		C7	C15	C8	120.679
C7	C15	H25	119.660		C8	C4	C12	122.323
C8	C15	H25	119.660		C9	C5	C13	122.323
C9	C16	C10	120.679		C9	C16	H26	119.660
C10	C6	C14	122.323		C10	C16	H26	119.660
C11	C14	H20	120.534		C12	C13	H19	120.534
C13	C12	H18	120.534		C14	C11	H17	120.534
C15	C7	H21	120.169		C15	C8	H22	120.169
C16	C9	H23	120.169		C16	C10	H24	120.169

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.011
2	C	-0.011
3	C	-0.017
4	C	-0.017
5	C	-0.017
6	C	-0.017
7	C	-0.213
8	C	-0.213
9	C	-0.213
10	C	-0.213
11	C	-0.200
12	C	-0.200
13	C	-0.200
14	C	-0.200
15	C	-0.209
16	C	-0.209
17	H	0.216
18	H	0.216
19	H	0.216
20	H	0.216
21	H	0.214
22	H	0.214
23	H	0.214
24	H	0.214
25	H	0.219
26	H	0.219

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -101.051 0.000 0.000 y 0.000 -76.707 0.000 z 0.000 0.000 -76.254

Traceless   x y z x -24.571 0.000 0.000 y 0.000 11.946 0.000 z 0.000 0.000 12.625

Polar 3z2-r2 25.250 x2-y2 -24.345 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	5.372	0.000	0.000
y	0.000	27.080	0.000
z	0.000	0.000	38.403

<r²> (average value of r²) Ų

<r2>	836.363
(<r2>)1/2	28.920