All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at B1B95/TZVP

	hartrees
Energy at 0K	-615.677709
Energy at 298.15K	-615.687795
HF Energy	-615.677709
Nuclear repulsion energy	972.780784

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 B1B95/TZVP

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	3083	0.00
2	Ag	3212	3074	0.00
3	Ag	3197	3059	0.00
4	Ag	1700	1627	0.00
5	Ag	1620	1550	0.00
6	Ag	1451	1388	0.00
7	Ag	1367	1308	0.00
8	Ag	1281	1226	0.00
9	Ag	1173	1123	0.00
10	Ag	1103	1055	0.00
11	Ag	812	777	0.00
12	Ag	606	580	0.00
13	Ag	410	393	0.00
14	Au	976	934	0.00
15	Au	903	864	0.00
16	Au	631	604	0.00
17	Au	391	374	0.00
18	Au	149	142	0.00
19	B1g	914	874	0.00
20	B1g	813	778	0.00
21	B1g	517	494	0.00
22	B1g	245	234	0.00
23	B1u	3222	3083	47.28
24	B1u	3197	3059	0.00
25	B1u	3193	3056	1.94
26	B1u	1661	1589	12.40
27	B1u	1503	1438	2.93
28	B1u	1470	1407	7.60
29	B1u	1276	1221	2.85
30	B1u	1124	1075	9.17
31	B1u	1021	977	1.59
32	B1u	833	797	4.36
33	B1u	705	674	0.07
34	B1u	499	477	2.50
35	B2g	986	944	0.00
36	B2g	971	929	0.00
37	B2g	796	762	0.00
38	B2g	642	615	0.00
39	B2g	540	517	0.00
40	B2g	468	447	0.00
41	B2g	255	244	0.00
42	B2u	3212	3073	52.10
43	B2u	3204	3066	19.33
44	B2u	1674	1602	2.19
45	B2u	1545	1478	2.51
46	B2u	1475	1412	3.92
47	B2u	1365	1306	5.87
48	B2u	1244	1190	0.00
49	B2u	1212	1160	16.39
50	B2u	1172	1121	0.55
51	B2u	991	949	0.00
52	B2u	546	523	2.49
53	B2u	354	339	1.58
54	B3g	3205	3066	0.00
55	B3g	3193	3056	0.00
56	B3g	1656	1585	0.00
57	B3g	1553	1486	0.00
58	B3g	1441	1379	0.00
59	B3g	1425	1364	0.00
60	B3g	1268	1214	0.00
61	B3g	1205	1153	0.00
62	B3g	1132	1083	0.00
63	B3g	746	714	0.00
64	B3g	503	482	0.00
65	B3g	457	438	0.00
66	B3u	978	936	0.99
67	B3u	842	806	140.96
68	B3u	760	727	14.21
69	B3u	653	625	11.74
70	B3u	473	453	2.43
71	B3u	209	200	9.18
72	B3u	97	93	0.56

Unscaled Zero Point Vibrational Energy (zpe) 45420.8 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 43463.1 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 B1B95/TZVP

A	B	C
0.03421	0.01880	0.01213

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

Geometric Data calculated at B1B95/TZVP

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	1.225	1.418
C4	0.000	-1.225	1.418
C5	0.000	-1.225	-1.418
C6	0.000	1.225	-1.418
C7	0.000	1.201	2.811
C8	0.000	-1.201	2.811
C9	0.000	-1.201	-2.811
C10	0.000	1.201	-2.811
C11	0.000	2.446	0.675
C12	0.000	-2.446	0.675
C13	0.000	-2.446	-0.675
C14	0.000	2.446	-0.675
C15	0.000	0.000	3.497
C16	0.000	0.000	-3.497
H17	0.000	3.379	1.223
H18	0.000	-3.379	1.223
H19	0.000	-3.379	-1.223
H20	0.000	3.379	-1.223
H21	0.000	2.137	3.354
H22	0.000	-2.137	3.354
H23	0.000	-2.137	-3.354
H24	0.000	2.137	-3.354
H25	0.000	0.000	4.578
H26	0.000	0.000	-4.578

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		1.4171	1.4156	1.4156	2.4539	2.4539	2.4211	2.4211	3.7187	3.7187	2.4459	2.4459	2.8098	2.8098	2.7880	4.2051	3.4177	3.4177	3.8919	3.8919	3.4005	3.4005	4.5901	4.5901	3.8693	5.2864
C2	1.4171		2.4539	2.4539	1.4156	1.4156	3.7187	3.7187	2.4211	2.4211	2.8098	2.8098	2.4459	2.4459	4.2051	2.7880	3.8919	3.8919	3.4177	3.4177	4.5901	4.5901	3.4005	3.4005	5.2864	3.8693
C3	1.4156	2.4539		2.4504	3.7474	2.8352	1.3935	2.7978	4.8750	4.2285	1.4286	3.7452	4.2253	2.4224	2.4132	5.0646	2.1624	4.6081	5.3075	3.4074	2.1401	3.8799	5.8369	4.8576	3.3894	6.1193
C4	1.4156	2.4539	2.4504		2.8352	3.7474	2.7978	1.3935	4.2285	4.8750	3.7452	1.4286	2.4224	4.2253	2.4132	5.0646	4.6081	2.1624	3.4074	5.3075	3.8799	2.1401	4.8576	5.8369	3.3894	6.1193
C5	2.4539	1.4156	3.7474	2.8352		2.4504	4.8750	4.2285	1.3935	2.7978	4.2253	2.4224	1.4286	3.7452	5.0646	2.4132	5.3075	3.4074	2.1624	4.6081	5.8369	4.8576	2.1401	3.8799	6.1193	3.3894
C6	2.4539	1.4156	2.8352	3.7474	2.4504		4.2285	4.8750	2.7978	1.3935	2.4224	4.2253	3.7452	1.4286	5.0646	2.4132	3.4074	5.3075	4.6081	2.1624	4.8576	5.8369	3.8799	2.1401	6.1193	3.3894
C7	2.4211	3.7187	1.3935	2.7978	4.8750	4.2285		2.4020	6.1133	5.6216	2.4721	4.2261	5.0446	3.7013	1.3830	6.4207	2.6952	4.8473	6.1029	4.5841	1.0821	3.3819	7.0102	6.2351	2.1365	7.4856
C8	2.4211	3.7187	2.7978	1.3935	4.2285	4.8750	2.4020		5.6216	6.1133	4.2261	2.4721	3.7013	5.0446	1.3830	6.4207	4.8473	2.6952	4.5841	6.1029	3.3819	1.0821	6.2351	7.0102	2.1365	7.4856
C9	3.7187	2.4211	4.8750	4.2285	1.3935	2.7978	6.1133	5.6216		2.4020	5.0446	3.7013	2.4721	4.2261	6.4207	1.3830	6.1029	4.5841	2.6952	4.8473	7.0102	6.2351	1.0821	3.3819	7.4856	2.1365
C10	3.7187	2.4211	4.2285	4.8750	2.7978	1.3935	5.6216	6.1133	2.4020		3.7013	5.0446	4.2261	2.4721	6.4207	1.3830	4.5841	6.1029	4.8473	2.6952	6.2351	7.0102	3.3819	1.0821	7.4856	2.1365
C11	2.4459	2.8098	1.4286	3.7452	4.2253	2.4224	2.4721	4.2261	5.0446	3.7013		4.8912	5.0741	1.3498	3.7340	4.8355	1.0822	5.8501	6.1258	2.1149	2.6965	5.3082	6.1017	4.0404	4.6058	5.7942
C12	2.4459	2.8098	3.7452	1.4286	2.4224	4.2253	4.2261	2.4721	3.7013	5.0446	4.8912		1.3498	5.0741	3.7340	4.8355	5.8501	1.0822	2.1149	6.1258	5.3082	2.6965	4.0404	6.1017	4.6058	5.7942
C13	2.8098	2.4459	4.2253	2.4224	1.4286	3.7452	5.0446	3.7013	2.4721	4.2261	5.0741	1.3498		4.8912	4.8355	3.7340	6.1258	2.1149	1.0822	5.8501	6.1017	4.0404	2.6965	5.3082	5.7942	4.6058
C14	2.8098	2.4459	2.4224	4.2253	3.7452	1.4286	3.7013	5.0446	4.2261	2.4721	1.3498	5.0741	4.8912		4.8355	3.7340	2.1149	6.1258	5.8501	1.0822	4.0404	6.1017	5.3082	2.6965	5.7942	4.6058
C15	2.7880	4.2051	2.4132	2.4132	5.0646	5.0646	1.3830	1.3830	6.4207	6.4207	3.7340	3.7340	4.8355	4.8355		6.9931	4.0726	4.0726	5.8043	5.8043	2.1418	2.1418	7.1758	7.1758	1.0813	8.0744
C16	4.2051	2.7880	5.0646	5.0646	2.4132	2.4132	6.4207	6.4207	1.3830	1.3830	4.8355	4.8355	3.7340	3.7340	6.9931		5.8043	5.8043	4.0726	4.0726	7.1758	7.1758	2.1418	2.1418	8.0744	1.0813
H17	3.4177	3.8919	2.1624	4.6081	5.3075	3.4074	2.6952	4.8473	6.1029	4.5841	1.0822	5.8501	6.1258	2.1149	4.0726	5.8043		6.7576	7.1866	2.4459	2.4662	5.9131	7.1673	4.7421	4.7615	6.7131
H18	3.4177	3.8919	4.6081	2.1624	3.4074	5.3075	4.8473	2.6952	4.5841	6.1029	5.8501	1.0822	2.1149	6.1258	4.0726	5.8043	6.7576		2.4459	7.1866	5.9131	2.4662	4.7421	7.1673	4.7615	6.7131
H19	3.8919	3.4177	5.3075	3.4074	2.1624	4.6081	6.1029	4.5841	2.6952	4.8473	6.1258	2.1149	1.0822	5.8501	5.8043	4.0726	7.1866	2.4459		6.7576	7.1673	4.7421	2.4662	5.9131	6.7131	4.7615
H20	3.8919	3.4177	3.4074	5.3075	4.6081	2.1624	4.5841	6.1029	4.8473	2.6952	2.1149	6.1258	5.8501	1.0822	5.8043	4.0726	2.4459	7.1866	6.7576		4.7421	7.1673	5.9131	2.4662	6.7131	4.7615
H21	3.4005	4.5901	2.1401	3.8799	5.8369	4.8576	1.0821	3.3819	7.0102	6.2351	2.6965	5.3082	6.1017	4.0404	2.1418	7.1758	2.4662	5.9131	7.1673	4.7421		4.2741	7.9534	6.7073	2.4628	8.2144
H22	3.4005	4.5901	3.8799	2.1401	4.8576	5.8369	3.3819	1.0821	6.2351	7.0102	5.3082	2.6965	4.0404	6.1017	2.1418	7.1758	5.9131	2.4662	4.7421	7.1673	4.2741		6.7073	7.9534	2.4628	8.2144
H23	4.5901	3.4005	5.8369	4.8576	2.1401	3.8799	7.0102	6.2351	1.0821	3.3819	6.1017	4.0404	2.6965	5.3082	7.1758	2.1418	7.1673	4.7421	2.4662	5.9131	7.9534	6.7073		4.2741	8.2144	2.4628
H24	4.5901	3.4005	4.8576	5.8369	3.8799	2.1401	6.2351	7.0102	3.3819	1.0821	4.0404	6.1017	5.3082	2.6965	7.1758	2.1418	4.7421	7.1673	5.9131	2.4662	6.7073	7.9534	4.2741		8.2144	2.4628
H25	3.8693	5.2864	3.3894	3.3894	6.1193	6.1193	2.1365	2.1365	7.4856	7.4856	4.6058	4.6058	5.7942	5.7942	1.0813	8.0744	4.7615	4.7615	6.7131	6.7131	2.4628	2.4628	8.2144	8.2144		9.1557
H26	5.2864	3.8693	6.1193	6.1193	3.3894	3.3894	7.4856	7.4856	2.1365	2.1365	5.7942	5.7942	4.6058	4.6058	8.0744	1.0813	6.7131	6.7131	4.7615	4.7615	8.2144	8.2144	2.4628	2.4628	9.1557

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	119.063		C1	C3	C11	118.620
C1	C4	C8	119.063		C1	C4	C12	118.620
C2	C1	C3	120.058		C2	C1	C4	120.058
C2	C5	C9	119.063		C2	C5	C13	118.620
C2	C6	C10	119.063		C2	C6	C14	118.620
C3	C1	C4	119.884		C3	C7	C15	120.720
C3	C7	H21	119.116		C3	C11	C14	121.322
C3	C11	H17	118.254		C4	C8	C15	120.720
C4	C8	H22	119.116		C4	C12	C13	121.322
C4	C12	H18	118.254		C5	C2	C6	119.884
C5	C9	C16	120.720		C5	C9	H23	119.116
C5	C13	C12	121.322		C5	C13	H19	118.254
C6	C10	C16	120.720		C6	C10	H24	119.116
C6	C14	C11	121.322		C6	C14	H20	118.254
C7	C3	C11	122.317		C7	C15	C8	120.549
C7	C15	H25	119.725		C8	C4	C12	122.317
C8	C15	H25	119.725		C9	C5	C13	122.317
C9	C16	C10	120.549		C9	C16	H26	119.725
C10	C6	C14	122.317		C10	C16	H26	119.725
C11	C14	H20	120.424		C12	C13	H19	120.424
C13	C12	H18	120.424		C14	C11	H17	120.424
C15	C7	H21	120.164		C15	C8	H22	120.164
C16	C9	H23	120.164		C16	C10	H24	120.164

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.238
2	C	0.238
3	C	0.023
4	C	0.023
5	C	0.023
6	C	0.023
7	C	-0.163
8	C	-0.163
9	C	-0.163
10	C	-0.163
11	C	-0.207
12	C	-0.207
13	C	-0.207
14	C	-0.207
15	C	-0.088
16	C	-0.088
17	H	0.108
18	H	0.108
19	H	0.108
20	H	0.108
21	H	0.110
22	H	0.110
23	H	0.110
24	H	0.110
25	H	0.110
26	H	0.110

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -98.617 0.000 0.000 y 0.000 -79.469 0.000 z 0.000 0.000 -79.343

Traceless   x y z x -19.211 0.000 0.000 y 0.000 9.510 0.000 z 0.000 0.000 9.701

Polar 3z2-r2 19.401 x2-y2 -19.148 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	12.096	0.000	0.000
y	0.000	29.578	0.000
z	0.000	0.000	41.358

<r²> (average value of r²) Ų

<r2>	826.117
(<r2>)1/2	28.742