All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-612.378657
Energy at 298.15K	-612.389194
HF Energy	-612.378657
Nuclear repulsion energy	964.868960

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 B3LYP/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	3214	3101	0.00
2	Ag	3202	3090	0.00
3	Ag	3187	3075	0.00
4	Ag	1657	1599	0.00
5	Ag	1597	1541	0.00
6	Ag	1420	1370	0.00
7	Ag	1368	1320	0.00
8	Ag	1275	1230	0.00
9	Ag	1196	1154	0.00
10	Ag	1101	1063	0.00
11	Ag	835	806	0.00
12	Ag	594	573	0.00
13	Ag	423	408	0.00
14	Au	1009	974	0.00
15	Au	925	893	0.00
16	Au	701	676	0.00
17	Au	408	394	0.00
18	Au	156	150	0.00
19	B1g	938	905	0.00
20	B1g	825	796	0.00
21	B1g	534	515	0.00
22	B1g	254	245	0.00
23	B1u	3213	3101	52.78
24	B1u	3187	3075	0.01
25	B1u	3182	3070	1.18
26	B1u	1625	1568	15.83
27	B1u	1496	1444	2.52
28	B1u	1467	1416	10.10
29	B1u	1298	1253	4.03
30	B1u	1130	1091	5.00
31	B1u	1035	999	0.44
32	B1u	850	820	3.56
33	B1u	720	695	0.10
34	B1u	517	499	2.53
35	B2g	1020	985	0.00
36	B2g	1003	968	0.00
37	B2g	852	822	0.00
38	B2g	793	765	0.00
39	B2g	604	583	0.00
40	B2g	516	498	0.00
41	B2g	264	255	0.00
42	B2u	3202	3090	55.06
43	B2u	3193	3081	10.46
44	B2u	1642	1584	7.46
45	B2u	1523	1469	5.70
46	B2u	1467	1415	0.76
47	B2u	1341	1294	8.34
48	B2u	1240	1196	1.91
49	B2u	1237	1194	7.27
50	B2u	1201	1159	1.84
51	B2u	983	949	0.14
52	B2u	572	552	2.49
53	B2u	367	354	1.48
54	B3g	3194	3082	0.00
55	B3g	3182	3070	0.00
56	B3g	1606	1550	0.00
57	B3g	1545	1491	0.00
58	B3g	1471	1420	0.00
59	B3g	1379	1330	0.00
60	B3g	1301	1256	0.00
61	B3g	1233	1189	0.00
62	B3g	1143	1103	0.00
63	B3g	768	741	0.00
64	B3g	521	503	0.00
65	B3g	473	457	0.00
66	B3u	1014	979	2.19
67	B3u	871	840	136.22
68	B3u	767	740	12.87
69	B3u	735	709	40.92
70	B3u	504	486	2.42
71	B3u	212	205	11.03
72	B3u	101	97	0.77

Unscaled Zero Point Vibrational Energy (zpe) 45787.9 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 44180.7 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 B3LYP/3-21G

A	B	C
0.03362	0.01850	0.01193

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

Geometric Data calculated at B3LYP/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.714
C2	0.000	0.000	-0.714
C3	0.000	1.237	1.430
C4	0.000	-1.237	1.430
C5	0.000	-1.237	-1.430
C6	0.000	1.237	-1.430
C7	0.000	1.212	2.835
C8	0.000	-1.212	2.835
C9	0.000	-1.212	-2.835
C10	0.000	1.212	-2.835
C11	0.000	2.467	0.680
C12	0.000	-2.467	0.680
C13	0.000	-2.467	-0.680
C14	0.000	2.467	-0.680
C15	0.000	0.000	3.525
C16	0.000	0.000	-3.525
H17	0.000	3.402	1.232
H18	0.000	-3.402	1.232
H19	0.000	-3.402	-1.232
H20	0.000	3.402	-1.232
H21	0.000	2.149	3.380
H22	0.000	-2.149	3.380
H23	0.000	-2.149	-3.380
H24	0.000	2.149	-3.380
H25	0.000	0.000	4.608
H26	0.000	0.000	-4.608

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		1.4276	1.4295	1.4295	2.4752	2.4752	2.4426	2.4426	3.7496	3.7496	2.4675	2.4675	2.8339	2.8339	2.8108	4.2384	3.4407	3.4407	3.9185	3.9185	3.4247	3.4247	4.6237	4.6237	3.8946	5.3222
C2	1.4276		2.4752	2.4752	1.4295	1.4295	3.7496	3.7496	2.4426	2.4426	2.8339	2.8339	2.4675	2.4675	4.2384	2.8108	3.9185	3.9185	3.4407	3.4407	4.6237	4.6237	3.4247	3.4247	5.3222	3.8946
C3	1.4295	2.4752		2.4743	3.7818	2.8601	1.4048	2.8231	4.9178	4.2647	1.4406	3.7796	4.2634	2.4427	2.4326	5.1067	2.1734	4.6429	5.3481	3.4306	2.1528	3.9077	5.8826	4.8958	3.4106	6.1638
C4	1.4295	2.4752	2.4743		2.8601	3.7818	2.8231	1.4048	4.2647	4.9178	3.7796	1.4406	2.4427	4.2634	2.4326	5.1067	4.6429	2.1734	3.4306	5.3481	3.9077	2.1528	4.8958	5.8826	3.4106	6.1638
C5	2.4752	1.4295	3.7818	2.8601		2.4743	4.9178	4.2647	1.4048	2.8231	4.2634	2.4427	1.4406	3.7796	5.1067	2.4326	5.3481	3.4306	2.1734	4.6429	5.8826	4.8958	2.1528	3.9077	6.1638	3.4106
C6	2.4752	1.4295	2.8601	3.7818	2.4743		4.2647	4.9178	2.8231	1.4048	2.4427	4.2634	3.7796	1.4406	5.1067	2.4326	3.4306	5.3481	4.6429	2.1734	4.8958	5.8826	3.9077	2.1528	6.1638	3.4106
C7	2.4426	3.7496	1.4048	2.8231	4.9178	4.2647		2.4235	6.1655	5.6693	2.4935	4.2634	5.0882	3.7325	1.3944	6.4736	2.7138	4.8838	6.1495	4.6184	1.0846	3.4050	7.0653	6.2850	2.1481	7.5410
C8	2.4426	3.7496	2.8231	1.4048	4.2647	4.9178	2.4235		5.6693	6.1655	4.2634	2.4935	3.7325	5.0882	1.3944	6.4736	4.8838	2.7138	4.6184	6.1495	3.4050	1.0846	6.2850	7.0653	2.1481	7.5410
C9	3.7496	2.4426	4.9178	4.2647	1.4048	2.8231	6.1655	5.6693		2.4235	5.0882	3.7325	2.4935	4.2634	6.4736	1.3944	6.1495	4.6184	2.7138	4.8838	7.0653	6.2850	1.0846	3.4050	7.5410	2.1481
C10	3.7496	2.4426	4.2647	4.9178	2.8231	1.4048	5.6693	6.1655	2.4235		3.7325	5.0882	4.2634	2.4935	6.4736	1.3944	4.6184	6.1495	4.8838	2.7138	6.2850	7.0653	3.4050	1.0846	7.5410	2.1481
C11	2.4675	2.8339	1.4406	3.7796	4.2634	2.4427	2.4935	4.2634	5.0882	3.7325		4.9346	5.1187	1.3606	3.7653	4.8753	1.0848	5.8946	6.1724	2.1280	2.7184	5.3480	6.1481	4.0728	4.6387	5.8359
C12	2.4675	2.8339	3.7796	1.4406	2.4427	4.2634	4.2634	2.4935	3.7325	5.0882	4.9346		1.3606	5.1187	3.7653	4.8753	5.8946	1.0848	2.1280	6.1724	5.3480	2.7184	4.0728	6.1481	4.6387	5.8359
C13	2.8339	2.4675	4.2634	2.4427	1.4406	3.7796	5.0882	3.7325	2.4935	4.2634	5.1187	1.3606		4.9346	4.8753	3.7653	6.1724	2.1280	1.0848	5.8946	6.1481	4.0728	2.7184	5.3480	5.8359	4.6387
C14	2.8339	2.4675	2.4427	4.2634	3.7796	1.4406	3.7325	5.0882	4.2634	2.4935	1.3606	5.1187	4.9346		4.8753	3.7653	2.1280	6.1724	5.8946	1.0848	4.0728	6.1481	5.3480	2.7184	5.8359	4.6387
C15	2.8108	4.2384	2.4326	2.4326	5.1067	5.1067	1.3944	1.3944	6.4736	6.4736	3.7653	3.7653	4.8753	4.8753		7.0491	4.1022	4.1022	5.8474	5.8474	2.1541	2.1541	7.2314	7.2314	1.0838	8.1329
C16	4.2384	2.8108	5.1067	5.1067	2.4326	2.4326	6.4736	6.4736	1.3944	1.3944	4.8753	4.8753	3.7653	3.7653	7.0491		5.8474	5.8474	4.1022	4.1022	7.2314	7.2314	2.1541	2.1541	8.1329	1.0838
H17	3.4407	3.9185	2.1734	4.6429	5.3481	3.4306	2.7138	4.8838	6.1495	4.6184	1.0848	5.8946	6.1724	2.1280	4.1022	5.8474		6.8030	7.2353	2.4633	2.4867	5.9520	7.2165	4.7787	4.7930	6.7584
H18	3.4407	3.9185	4.6429	2.1734	3.4306	5.3481	4.8838	2.7138	4.6184	6.1495	5.8946	1.0848	2.1280	6.1724	4.1022	5.8474	6.8030		2.4633	7.2353	5.9520	2.4867	4.7787	7.2165	4.7930	6.7584
H19	3.9185	3.4407	5.3481	3.4306	2.1734	4.6429	6.1495	4.6184	2.7138	4.8838	6.1724	2.1280	1.0848	5.8946	5.8474	4.1022	7.2353	2.4633		6.8030	7.2165	4.7787	2.4867	5.9520	6.7584	4.7930
H20	3.9185	3.4407	3.4306	5.3481	4.6429	2.1734	4.6184	6.1495	4.8838	2.7138	2.1280	6.1724	5.8946	1.0848	5.8474	4.1022	2.4633	7.2353	6.8030		4.7787	7.2165	5.9520	2.4867	6.7584	4.7930
H21	3.4247	4.6237	2.1528	3.9077	5.8826	4.8958	1.0846	3.4050	7.0653	6.2850	2.7184	5.3480	6.1481	4.0728	2.1541	7.2314	2.4867	5.9520	7.2165	4.7787		4.2985	8.0110	6.7601	2.4755	8.2725
H22	3.4247	4.6237	3.9077	2.1528	4.8958	5.8826	3.4050	1.0846	6.2850	7.0653	5.3480	2.7184	4.0728	6.1481	2.1541	7.2314	5.9520	2.4867	4.7787	7.2165	4.2985		6.7601	8.0110	2.4755	8.2725
H23	4.6237	3.4247	5.8826	4.8958	2.1528	3.9077	7.0653	6.2850	1.0846	3.4050	6.1481	4.0728	2.7184	5.3480	7.2314	2.1541	7.2165	4.7787	2.4867	5.9520	8.0110	6.7601		4.2985	8.2725	2.4755
H24	4.6237	3.4247	4.8958	5.8826	3.9077	2.1528	6.2850	7.0653	3.4050	1.0846	4.0728	6.1481	5.3480	2.7184	7.2314	2.1541	4.7787	7.2165	5.9520	2.4867	6.7601	8.0110	4.2985		8.2725	2.4755
H25	3.8946	5.3222	3.4106	3.4106	6.1638	6.1638	2.1481	2.1481	7.5410	7.5410	4.6387	4.6387	5.8359	5.8359	1.0838	8.1329	4.7930	4.7930	6.7584	6.7584	2.4755	2.4755	8.2725	8.2725		9.2167
H26	5.3222	3.8946	6.1638	6.1638	3.4106	3.4106	7.5410	7.5410	2.1481	2.1481	5.8359	5.8359	4.6387	4.6387	8.1329	1.0838	6.7584	6.7584	4.7930	4.7930	8.2725	8.2725	2.4755	2.4755	9.2167

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.069		C1	C2	C6	120.069
C1	C3	C7	119.033		C1	C3	C11	118.570
C1	C4	C8	119.033		C1	C4	C12	118.570
C2	C1	C3	120.069		C2	C1	C4	120.069
C2	C5	C9	119.033		C2	C5	C13	118.570
C2	C6	C10	119.033		C2	C6	C14	118.570
C3	C1	C4	119.862		C3	C7	C15	120.692
C3	C7	H21	119.155		C3	C11	C14	121.361
C3	C11	H17	118.093		C4	C8	C15	120.692
C4	C8	H22	119.155		C4	C12	C13	121.361
C4	C12	H18	118.093		C5	C2	C6	119.862
C5	C9	C16	120.692		C5	C9	H23	119.155
C5	C13	C12	121.361		C5	C13	H19	118.093
C6	C10	C16	120.692		C6	C10	H24	119.155
C6	C14	C11	121.361		C6	C14	H20	118.093
C7	C3	C11	122.397		C7	C15	C8	120.688
C7	C15	H25	119.656		C8	C4	C12	122.397
C8	C15	H25	119.656		C9	C5	C13	122.397
C9	C16	C10	120.688		C9	C16	H26	119.656
C10	C6	C14	122.397		C10	C16	H26	119.656
C11	C14	H20	120.547		C12	C13	H19	120.547
C13	C12	H18	120.547		C14	C11	H17	120.547
C15	C7	H21	120.153		C15	C8	H22	120.153
C16	C9	H23	120.153		C16	C10	H24	120.153

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.008
2	C	-0.008
3	C	-0.001
4	C	-0.001
5	C	-0.001
6	C	-0.001
7	C	-0.191
8	C	-0.191
9	C	-0.191
10	C	-0.191
11	C	-0.178
12	C	-0.178
13	C	-0.178
14	C	-0.178
15	C	-0.177
16	C	-0.177
17	H	0.185
18	H	0.185
19	H	0.185
20	H	0.185
21	H	0.184
22	H	0.184
23	H	0.184
24	H	0.184
25	H	0.188
26	H	0.188

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -100.460 0.000 0.000 y 0.000 -78.167 0.000 z 0.000 0.000 -77.759

Traceless   x y z x -22.497 0.000 0.000 y 0.000 10.942 0.000 z 0.000 0.000 11.555

Polar 3z2-r2 23.110 x2-y2 -22.293 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	5.330	0.000	0.000
y	0.000	27.146	0.000
z	0.000	0.000	38.495

<r²> (average value of r²) Ų

<r2>	838.668
(<r2>)1/2	28.960