All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-615.728095
Energy at 298.15K	-615.738541
HF Energy	-615.728095
Nuclear repulsion energy	970.555794

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/cc-pVTZ

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	3194	3072	0.00
2	Ag	3185	3063	0.00
3	Ag	3169	3047	0.00
4	Ag	1683	1618	0.00
5	Ag	1606	1544	0.00
6	Ag	1442	1387	0.00
7	Ag	1359	1307	0.00
8	Ag	1272	1224	0.00
9	Ag	1165	1120	0.00
10	Ag	1095	1053	0.00
11	Ag	814	783	0.00
12	Ag	601	578	0.00
13	Ag	411	396	0.00
14	Au	990	952	0.00
15	Au	913	878	0.00
16	Au	698	671	0.00
17	Au	404	388	0.00
18	Au	152	146	0.00
19	B1g	926	890	0.00
20	B1g	820	789	0.00
21	B1g	539	519	0.00
22	B1g	249	240	0.00
23	B1u	3194	3072	51.72
24	B1u	3169	3048	0.00
25	B1u	3166	3044	2.31
26	B1u	1647	1584	12.96
27	B1u	1494	1437	2.90
28	B1u	1463	1407	7.44
29	B1u	1269	1221	2.82
30	B1u	1116	1073	7.61
31	B1u	1019	980	1.50
32	B1u	834	802	4.25
33	B1u	705	678	0.04
34	B1u	504	484	2.89
35	B2g	997	959	0.00
36	B2g	983	945	0.00
37	B2g	878	844	0.00
38	B2g	790	760	0.00
39	B2g	593	570	0.00
40	B2g	518	498	0.00
41	B2g	263	253	0.00
42	B2u	3185	3062	57.10
43	B2u	3177	3055	15.91
44	B2u	1657	1593	2.99
45	B2u	1528	1469	2.87
46	B2u	1465	1409	3.73
47	B2u	1361	1309	5.19
48	B2u	1238	1191	0.05
49	B2u	1202	1156	14.54
50	B2u	1165	1120	0.40
51	B2u	987	949	0.00
52	B2u	550	529	2.42
53	B2u	357	343	1.63
54	B3g	3178	3056	0.00
55	B3g	3166	3044	0.00
56	B3g	1640	1577	0.00
57	B3g	1543	1484	0.00
58	B3g	1436	1381	0.00
59	B3g	1419	1364	0.00
60	B3g	1264	1215	0.00
61	B3g	1198	1152	0.00
62	B3g	1130	1086	0.00
63	B3g	748	720	0.00
64	B3g	505	486	0.00
65	B3g	461	444	0.00
66	B3u	990	952	1.23
67	B3u	868	835	94.47
68	B3u	759	730	14.94
69	B3u	734	705	44.82
70	B3u	501	482	1.92
71	B3u	213	205	9.54
72	B3u	98	95	0.55

Unscaled Zero Point Vibrational Energy (zpe) 45506.5 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 43759.0 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/cc-pVTZ

A	B	C
0.03405	0.01871	0.01208

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.709
C2	0.000	0.000	-0.709
C3	0.000	1.229	1.421
C4	0.000	-1.229	1.421
C5	0.000	-1.229	-1.421
C6	0.000	1.229	-1.421
C7	0.000	1.204	2.817
C8	0.000	-1.204	2.817
C9	0.000	-1.204	-2.817
C10	0.000	1.204	-2.817
C11	0.000	2.451	0.677
C12	0.000	-2.451	0.677
C13	0.000	-2.451	-0.677
C14	0.000	2.451	-0.677
C15	0.000	0.000	3.505
C16	0.000	0.000	-3.505
H17	0.000	3.386	1.224
H18	0.000	-3.386	1.224
H19	0.000	-3.386	-1.224
H20	0.000	3.386	-1.224
H21	0.000	2.141	3.362
H22	0.000	-2.141	3.362
H23	0.000	-2.141	-3.362
H24	0.000	2.141	-3.362
H25	0.000	0.000	4.588
H26	0.000	0.000	-4.588

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		1.4188	1.4200	1.4200	2.4593	2.4593	2.4277	2.4277	3.7267	3.7267	2.4507	2.4507	2.8155	2.8155	2.7952	4.2140	3.4252	3.4252	3.8996	3.8996	3.4092	3.4092	4.6004	4.6004	3.8785	5.2973
C2	1.4188		2.4593	2.4593	1.4200	1.4200	3.7267	3.7267	2.4277	2.4277	2.8155	2.8155	2.4507	2.4507	4.2140	2.7952	3.8996	3.8996	3.4252	3.4252	4.6004	4.6004	3.4092	3.4092	5.2973	3.8785
C3	1.4200	2.4593		2.4579	3.7572	2.8417	1.3968	2.8053	4.8870	4.2384	1.4302	3.7539	4.2355	2.4276	2.4191	5.0765	2.1663	4.6194	5.3196	3.4135	2.1451	3.8893	5.8512	4.8694	3.3971	6.1331
C4	1.4200	2.4593	2.4579		2.8417	3.7572	2.8053	1.3968	4.2384	4.8870	3.7539	1.4302	2.4276	4.2355	2.4191	5.0765	4.6194	2.1663	3.4135	5.3196	3.8893	2.1451	4.8694	5.8512	3.3971	6.1331
C5	2.4593	1.4200	3.7572	2.8417		2.4579	4.8870	4.2384	1.3968	2.8053	4.2355	2.4276	1.4302	3.7539	5.0765	2.4191	5.3196	3.4135	2.1663	4.6194	5.8512	4.8694	2.1451	3.8893	6.1331	3.3971
C6	2.4593	1.4200	2.8417	3.7572	2.4579		4.2384	4.8870	2.8053	1.3968	2.4276	4.2355	3.7539	1.4302	5.0765	2.4191	3.4135	5.3196	4.6194	2.1663	4.8694	5.8512	3.8893	2.1451	6.1331	3.3971
C7	2.4277	3.7267	1.3968	2.8053	4.8870	4.2384		2.4081	6.1279	5.6350	2.4769	4.2353	5.0564	3.7102	1.3863	6.4357	2.7019	4.8589	6.1162	4.5934	1.0840	3.3892	7.0271	6.2505	2.1410	7.5026
C8	2.4277	3.7267	2.8053	1.3968	4.2384	4.8870	2.4081		5.6350	6.1279	4.2353	2.4769	3.7102	5.0564	1.3863	6.4357	4.8589	2.7019	4.5934	6.1162	3.3892	1.0840	6.2505	7.0271	2.1410	7.5026
C9	3.7267	2.4277	4.8870	4.2384	1.3968	2.8053	6.1279	5.6350		2.4081	5.0564	3.7102	2.4769	4.2353	6.4357	1.3863	6.1162	4.5934	2.7019	4.8589	7.0271	6.2505	1.0840	3.3892	7.5026	2.1410
C10	3.7267	2.4277	4.2384	4.8870	2.8053	1.3968	5.6350	6.1279	2.4081		3.7102	5.0564	4.2353	2.4769	6.4357	1.3863	4.5934	6.1162	4.8589	2.7019	6.2505	7.0271	3.3892	1.0840	7.5026	2.1410
C11	2.4507	2.8155	1.4302	3.7539	4.2355	2.4276	2.4769	4.2353	5.0564	3.7102		4.9011	5.0847	1.3541	3.7417	4.8468	1.0841	5.8624	6.1387	2.1193	2.7031	5.3192	6.1155	4.0512	4.6152	5.8073
C12	2.4507	2.8155	3.7539	1.4302	2.4276	4.2355	4.2353	2.4769	3.7102	5.0564	4.9011		1.3541	5.0847	3.7417	4.8468	5.8624	1.0841	2.1193	6.1387	5.3192	2.7031	4.0512	6.1155	4.6152	5.8073
C13	2.8155	2.4507	4.2355	2.4276	1.4302	3.7539	5.0564	3.7102	2.4769	4.2353	5.0847	1.3541		4.9011	4.8468	3.7417	6.1387	2.1193	1.0841	5.8624	6.1155	4.0512	2.7031	5.3192	5.8073	4.6152
C14	2.8155	2.4507	2.4276	4.2355	3.7539	1.4302	3.7102	5.0564	4.2353	2.4769	1.3541	5.0847	4.9011		4.8468	3.7417	2.1193	6.1387	5.8624	1.0841	4.0512	6.1155	5.3192	2.7031	5.8073	4.6152
C15	2.7952	4.2140	2.4191	2.4191	5.0765	5.0765	1.3863	1.3863	6.4357	6.4357	3.7417	3.7417	4.8468	4.8468		7.0092	4.0824	4.0824	5.8164	5.8164	2.1458	2.1458	7.1930	7.1930	1.0833	8.0925
C16	4.2140	2.7952	5.0765	5.0765	2.4191	2.4191	6.4357	6.4357	1.3863	1.3863	4.8468	4.8468	3.7417	3.7417	7.0092		5.8164	5.8164	4.0824	4.0824	7.1930	7.1930	2.1458	2.1458	8.0925	1.0833
H17	3.4252	3.8996	2.1663	4.6194	5.3196	3.4135	2.7019	4.8589	6.1162	4.5934	1.0841	5.8624	6.1387	2.1193	4.0824	5.8164		6.7726	7.2017	2.4489	2.4741	5.9264	7.1827	4.7528	4.7728	6.7268
H18	3.4252	3.8996	4.6194	2.1663	3.4135	5.3196	4.8589	2.7019	4.5934	6.1162	5.8624	1.0841	2.1193	6.1387	4.0824	5.8164	6.7726		2.4489	7.2017	5.9264	2.4741	4.7528	7.1827	4.7728	6.7268
H19	3.8996	3.4252	5.3196	3.4135	2.1663	4.6194	6.1162	4.5934	2.7019	4.8589	6.1387	2.1193	1.0841	5.8624	5.8164	4.0824	7.2017	2.4489		6.7726	7.1827	4.7528	2.4741	5.9264	6.7268	4.7728
H20	3.8996	3.4252	3.4135	5.3196	4.6194	2.1663	4.5934	6.1162	4.8589	2.7019	2.1193	6.1387	5.8624	1.0841	5.8164	4.0824	2.4489	7.2017	6.7726		4.7528	7.1827	5.9264	2.4741	6.7268	4.7728
H21	3.4092	4.6004	2.1451	3.8893	5.8512	4.8694	1.0840	3.3892	7.0271	6.2505	2.7031	5.3192	6.1155	4.0512	2.1458	7.1930	2.4741	5.9264	7.1827	4.7528		4.2822	7.9724	6.7247	2.4670	8.2335
H22	3.4092	4.6004	3.8893	2.1451	4.8694	5.8512	3.3892	1.0840	6.2505	7.0271	5.3192	2.7031	4.0512	6.1155	2.1458	7.1930	5.9264	2.4741	4.7528	7.1827	4.2822		6.7247	7.9724	2.4670	8.2335
H23	4.6004	3.4092	5.8512	4.8694	2.1451	3.8893	7.0271	6.2505	1.0840	3.3892	6.1155	4.0512	2.7031	5.3192	7.1930	2.1458	7.1827	4.7528	2.4741	5.9264	7.9724	6.7247		4.2822	8.2335	2.4670
H24	4.6004	3.4092	4.8694	5.8512	3.8893	2.1451	6.2505	7.0271	3.3892	1.0840	4.0512	6.1155	5.3192	2.7031	7.1930	2.1458	4.7528	7.1827	5.9264	2.4741	6.7247	7.9724	4.2822		8.2335	2.4670
H25	3.8785	5.2973	3.3971	3.3971	6.1331	6.1331	2.1410	2.1410	7.5026	7.5026	4.6152	4.6152	5.8073	5.8073	1.0833	8.0925	4.7728	4.7728	6.7268	6.7268	2.4670	2.4670	8.2335	8.2335		9.1758
H26	5.2973	3.8785	6.1331	6.1331	3.3971	3.3971	7.5026	7.5026	2.1410	2.1410	5.8073	5.8073	4.6152	4.6152	8.0925	1.0833	6.7268	6.7268	4.7728	4.7728	8.2335	8.2335	2.4670	2.4670	9.1758

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	119.047		C1	C3	C11	118.595
C1	C4	C8	119.047		C1	C4	C12	118.595
C2	C1	C3	120.068		C2	C1	C4	120.068
C2	C5	C9	119.047		C2	C5	C13	118.595
C2	C6	C10	119.047		C2	C6	C14	118.595
C3	C1	C4	119.864		C3	C7	C15	120.734
C3	C7	H21	119.154		C3	C11	C14	121.337
C3	C11	H17	118.335		C4	C8	C15	120.734
C4	C8	H22	119.154		C4	C12	C13	121.337
C4	C12	H18	118.335		C5	C2	C6	119.864
C5	C9	C16	120.734		C5	C9	H23	119.154
C5	C13	C12	121.337		C5	C13	H19	118.335
C6	C10	C16	120.734		C6	C10	H24	119.154
C6	C14	C11	121.337		C6	C14	H20	118.335
C7	C3	C11	122.358		C7	C15	C8	120.575
C7	C15	H25	119.713		C8	C4	C12	122.358
C8	C15	H25	119.713		C9	C5	C13	122.358
C9	C16	C10	120.575		C9	C16	H26	119.713
C10	C6	C14	122.358		C10	C16	H26	119.713
C11	C14	H20	120.327		C12	C13	H19	120.327
C13	C12	H18	120.327		C14	C11	H17	120.327
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/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.119
2	C	0.119
3	C	0.047
4	C	0.047
5	C	0.047
6	C	0.047
7	C	-0.135
8	C	-0.135
9	C	-0.135
10	C	-0.135
11	C	-0.150
12	C	-0.150
13	C	-0.150
14	C	-0.150
15	C	-0.142
16	C	-0.142
17	H	0.098
18	H	0.098
19	H	0.098
20	H	0.098
21	H	0.098
22	H	0.098
23	H	0.098
24	H	0.098
25	H	0.106
26	H	0.106

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -97.830 0.000 0.000 y 0.000 -79.561 0.000 z 0.000 0.000 -79.382

Traceless   x y z x -18.359 0.000 0.000 y 0.000 9.045 0.000 z 0.000 0.000 9.314

Polar 3z2-r2 18.628 x2-y2 -18.269 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	11.178	0.000	0.000
y	0.000	30.182	0.000
z	0.000	0.000	42.047

<r²> (average value of r²) Ų

<r2>	829.538
(<r2>)1/2	28.802