All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-615.236205
Energy at 298.15K	-615.246696
HF Energy	-615.236205
Nuclear repulsion energy	971.449955

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/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	3206	3081	0.00
2	Ag	3197	3072	0.00
3	Ag	3181	3057	0.00
4	Ag	1699	1633	0.00
5	Ag	1617	1554	0.00
6	Ag	1456	1399	0.00
7	Ag	1367	1313	0.00
8	Ag	1280	1230	0.00
9	Ag	1166	1121	0.00
10	Ag	1100	1057	0.00
11	Ag	816	784	0.00
12	Ag	606	582	0.00
13	Ag	413	397	0.00
14	Au	993	954	0.00
15	Au	916	880	0.00
16	Au	700	673	0.00
17	Au	406	390	0.00
18	Au	153	147	0.00
19	B1g	929	893	0.00
20	B1g	824	791	0.00
21	B1g	541	520	0.00
22	B1g	251	242	0.00
23	B1u	3206	3081	47.13
24	B1u	3181	3057	0.00
25	B1u	3177	3053	1.87
26	B1u	1661	1596	13.22
27	B1u	1505	1446	3.91
28	B1u	1468	1411	7.43
29	B1u	1272	1223	3.15
30	B1u	1120	1076	7.86
31	B1u	1024	984	1.46
32	B1u	837	804	4.49
33	B1u	708	680	0.06
34	B1u	504	485	2.81
35	B2g	1000	961	0.00
36	B2g	986	947	0.00
37	B2g	882	848	0.00
38	B2g	793	762	0.00
39	B2g	596	573	0.00
40	B2g	520	500	0.00
41	B2g	264	254	0.00
42	B2u	3197	3072	51.75
43	B2u	3189	3064	15.71
44	B2u	1670	1605	3.17
45	B2u	1542	1482	2.62
46	B2u	1473	1416	4.26
47	B2u	1369	1316	5.33
48	B2u	1244	1195	0.09
49	B2u	1204	1157	15.21
50	B2u	1165	1120	0.41
51	B2u	992	953	0.00
52	B2u	550	529	2.49
53	B2u	358	344	1.61
54	B3g	3189	3065	0.00
55	B3g	3177	3054	0.00
56	B3g	1656	1591	0.00
57	B3g	1552	1491	0.00
58	B3g	1442	1386	0.00
59	B3g	1428	1372	0.00
60	B3g	1266	1216	0.00
61	B3g	1200	1153	0.00
62	B3g	1133	1089	0.00
63	B3g	750	721	0.00
64	B3g	506	486	0.00
65	B3g	462	444	0.00
66	B3u	992	954	1.28
67	B3u	872	838	95.21
68	B3u	762	732	15.70
69	B3u	736	708	44.30
70	B3u	504	484	2.00
71	B3u	214	206	9.73
72	B3u	99	95	0.59

Unscaled Zero Point Vibrational Energy (zpe) 45704.5 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 43922.0 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 PBE1PBE/cc-pVTZ

A	B	C
0.03411	0.01875	0.01210

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

Geometric Data calculated at PBE1PBE/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	1.227	1.419
C4	0.000	-1.227	1.419
C5	0.000	-1.227	-1.419
C6	0.000	1.227	-1.419
C7	0.000	1.203	2.814
C8	0.000	-1.203	2.814
C9	0.000	-1.203	-2.814
C10	0.000	1.203	-2.814
C11	0.000	2.449	0.676
C12	0.000	-2.449	0.676
C13	0.000	-2.449	-0.676
C14	0.000	2.449	-0.676
C15	0.000	0.000	3.501
C16	0.000	0.000	-3.501
H17	0.000	3.384	1.225
H18	0.000	-3.384	1.225
H19	0.000	-3.384	-1.225
H20	0.000	3.384	-1.225
H21	0.000	2.141	3.358
H22	0.000	-2.141	3.358
H23	0.000	-2.141	-3.358
H24	0.000	2.141	-3.358
H25	0.000	0.000	4.585
H26	0.000	0.000	-4.585

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		1.4178	1.4180	1.4180	2.4566	2.4566	2.4248	2.4248	3.7229	3.7229	2.4488	2.4488	2.8132	2.8132	2.7922	4.2100	3.4231	3.4231	3.8976	3.8976	3.4063	3.4063	4.5963	4.5963	3.8757	5.2935
C2	1.4178		2.4566	2.4566	1.4180	1.4180	3.7229	3.7229	2.4248	2.4248	2.8132	2.8132	2.4488	2.4488	4.2100	2.7922	3.8976	3.8976	3.4231	3.4231	4.5963	4.5963	3.4063	3.4063	5.2935	3.8757
C3	1.4180	2.4566		2.4545	3.7524	2.8384	1.3953	2.8022	4.8814	4.2335	1.4296	3.7502	4.2312	2.4254	2.4167	5.0710	2.1655	4.6153	5.3155	3.4122	2.1436	3.8865	5.8454	4.8641	3.3950	6.1279
C4	1.4180	2.4566	2.4545		2.8384	3.7524	2.8022	1.3953	4.2335	4.8814	3.7502	1.4296	2.4254	4.2312	2.4167	5.0710	4.6153	2.1655	3.4122	5.3155	3.8865	2.1436	4.8641	5.8454	3.3950	6.1279
C5	2.4566	1.4180	3.7524	2.8384		2.4545	4.8814	4.2335	1.3953	2.8022	4.2312	2.4254	1.4296	3.7502	5.0710	2.4167	5.3155	3.4122	2.1655	4.6153	5.8454	4.8641	2.1436	3.8865	6.1279	3.3950
C6	2.4566	1.4180	2.8384	3.7524	2.4545		4.2335	4.8814	2.8022	1.3953	2.4254	4.2312	3.7502	1.4296	5.0710	2.4167	3.4122	5.3155	4.6153	2.1655	4.8641	5.8454	3.8865	2.1436	6.1279	3.3950
C7	2.4248	3.7229	1.3953	2.8022	4.8814	4.2335		2.4060	6.1212	5.6286	2.4744	4.2315	5.0515	3.7061	1.3853	6.4290	2.6987	4.8546	6.1119	4.5904	1.0843	3.3879	7.0202	6.2435	2.1404	7.4960
C8	2.4248	3.7229	2.8022	1.3953	4.2335	4.8814	2.4060		5.6286	6.1212	4.2315	2.4744	3.7061	5.0515	1.3853	6.4290	4.8546	2.6987	4.5904	6.1119	3.3879	1.0843	6.2435	7.0202	2.1404	7.4960
C9	3.7229	2.4248	4.8814	4.2335	1.3953	2.8022	6.1212	5.6286		2.4060	5.0515	3.7061	2.4744	4.2315	6.4290	1.3853	6.1119	4.5904	2.6987	4.8546	7.0202	6.2435	1.0843	3.3879	7.4960	2.1404
C10	3.7229	2.4248	4.2335	4.8814	2.8022	1.3953	5.6286	6.1212	2.4060		3.7061	5.0515	4.2315	2.4744	6.4290	1.3853	4.5904	6.1119	4.8546	2.6987	6.2435	7.0202	3.3879	1.0843	7.4960	2.1404
C11	2.4488	2.8132	1.4296	3.7502	4.2312	2.4254	2.4744	4.2315	5.0515	3.7061		4.8972	5.0806	1.3525	3.7384	4.8421	1.0844	5.8584	6.1347	2.1188	2.6997	5.3157	6.1108	4.0463	4.6120	5.8028
C12	2.4488	2.8132	3.7502	1.4296	2.4254	4.2312	4.2315	2.4744	3.7061	5.0515	4.8972		1.3525	5.0806	3.7384	4.8421	5.8584	1.0844	2.1188	6.1347	5.3157	2.6997	4.0463	6.1108	4.6120	5.8028
C13	2.8132	2.4488	4.2312	2.4254	1.4296	3.7502	5.0515	3.7061	2.4744	4.2315	5.0806	1.3525		4.8972	4.8421	3.7384	6.1347	2.1188	1.0844	5.8584	6.1108	4.0463	2.6997	5.3157	5.8028	4.6120
C14	2.8132	2.4488	2.4254	4.2312	3.7502	1.4296	3.7061	5.0515	4.2315	2.4744	1.3525	5.0806	4.8972		4.8421	3.7384	2.1188	6.1347	5.8584	1.0844	4.0463	6.1108	5.3157	2.6997	5.8028	4.6120
C15	2.7922	4.2100	2.4167	2.4167	5.0710	5.0710	1.3853	1.3853	6.4290	6.4290	3.7384	3.7384	4.8421	4.8421		7.0022	4.0784	4.0784	5.8126	5.8126	2.1456	2.1456	7.1858	7.1858	1.0835	8.0857
C16	4.2100	2.7922	5.0710	5.0710	2.4167	2.4167	6.4290	6.4290	1.3853	1.3853	4.8421	4.8421	3.7384	3.7384	7.0022		5.8126	5.8126	4.0784	4.0784	7.1858	7.1858	2.1456	2.1456	8.0857	1.0835
H17	3.4231	3.8976	2.1655	4.6153	5.3155	3.4122	2.6987	4.8546	6.1119	4.5904	1.0844	5.8584	6.1347	2.1188	4.0784	5.8126		6.7681	7.1978	2.4497	2.4693	5.9225	7.1785	4.7488	4.7686	6.7232
H18	3.4231	3.8976	4.6153	2.1655	3.4122	5.3155	4.8546	2.6987	4.5904	6.1119	5.8584	1.0844	2.1188	6.1347	4.0784	5.8126	6.7681		2.4497	7.1978	5.9225	2.4693	4.7488	7.1785	4.7686	6.7232
H19	3.8976	3.4231	5.3155	3.4122	2.1655	4.6153	6.1119	4.5904	2.6987	4.8546	6.1347	2.1188	1.0844	5.8584	5.8126	4.0784	7.1978	2.4497		6.7681	7.1785	4.7488	2.4693	5.9225	6.7232	4.7686
H20	3.8976	3.4231	3.4122	5.3155	4.6153	2.1655	4.5904	6.1119	4.8546	2.6987	2.1188	6.1347	5.8584	1.0844	5.8126	4.0784	2.4497	7.1978	6.7681		4.7488	7.1785	5.9225	2.4693	6.7232	4.7686
H21	3.4063	4.5963	2.1436	3.8865	5.8454	4.8641	1.0843	3.3879	7.0202	6.2435	2.6997	5.3157	6.1108	4.0463	2.1456	7.1858	2.4693	5.9225	7.1785	4.7488		4.2818	7.9654	6.7167	2.4672	8.2264
H22	3.4063	4.5963	3.8865	2.1436	4.8641	5.8454	3.3879	1.0843	6.2435	7.0202	5.3157	2.6997	4.0463	6.1108	2.1456	7.1858	5.9225	2.4693	4.7488	7.1785	4.2818		6.7167	7.9654	2.4672	8.2264
H23	4.5963	3.4063	5.8454	4.8641	2.1436	3.8865	7.0202	6.2435	1.0843	3.3879	6.1108	4.0463	2.6997	5.3157	7.1858	2.1456	7.1785	4.7488	2.4693	5.9225	7.9654	6.7167		4.2818	8.2264	2.4672
H24	4.5963	3.4063	4.8641	5.8454	3.8865	2.1436	6.2435	7.0202	3.3879	1.0843	4.0463	6.1108	5.3157	2.6997	7.1858	2.1456	4.7488	7.1785	5.9225	2.4693	6.7167	7.9654	4.2818		8.2264	2.4672
H25	3.8757	5.2935	3.3950	3.3950	6.1279	6.1279	2.1404	2.1404	7.4960	7.4960	4.6120	4.6120	5.8028	5.8028	1.0835	8.0857	4.7686	4.7686	6.7232	6.7232	2.4672	2.4672	8.2264	8.2264		9.1692
H26	5.2935	3.8757	6.1279	6.1279	3.3950	3.3950	7.4960	7.4960	2.1404	2.1404	5.8028	5.8028	4.6120	4.6120	8.0857	1.0835	6.7232	6.7232	4.7686	4.7686	8.2264	8.2264	2.4672	2.4672	9.1692

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.062		C1	C2	C6	120.062
C1	C3	C7	119.067		C1	C3	C11	118.628
C1	C4	C8	119.067		C1	C4	C12	118.628
C2	C1	C3	120.062		C2	C1	C4	120.062
C2	C5	C9	119.067		C2	C5	C13	118.628
C2	C6	C10	119.067		C2	C6	C14	118.628
C3	C1	C4	119.876		C3	C7	C15	120.719
C3	C7	H21	119.124		C3	C11	C14	121.311
C3	C11	H17	118.299		C4	C8	C15	120.719
C4	C8	H22	119.124		C4	C12	C13	121.311
C4	C12	H18	118.299		C5	C2	C6	119.876
C5	C9	C16	120.719		C5	C9	H23	119.124
C5	C13	C12	121.311		C5	C13	H19	118.299
C6	C10	C16	120.719		C6	C10	H24	119.124
C6	C14	C11	121.311		C6	C14	H20	118.299
C7	C3	C11	122.306		C7	C15	C8	120.552
C7	C15	H25	119.724		C8	C4	C12	122.306
C8	C15	H25	119.724		C9	C5	C13	122.306
C9	C16	C10	120.552		C9	C16	H26	119.724
C10	C6	C14	122.306		C10	C16	H26	119.724
C11	C14	H20	120.391		C12	C13	H19	120.391
C13	C12	H18	120.391		C14	C11	H17	120.391
C15	C7	H21	120.157		C15	C8	H22	120.157
C16	C9	H23	120.157		C16	C10	H24	120.157

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.088
2	C	0.088
3	C	0.057
4	C	0.057
5	C	0.057
6	C	0.057
7	C	-0.145
8	C	-0.145
9	C	-0.145
10	C	-0.145
11	C	-0.155
12	C	-0.155
13	C	-0.155
14	C	-0.155
15	C	-0.149
16	C	-0.149
17	H	0.108
18	H	0.108
19	H	0.108
20	H	0.108
21	H	0.107
22	H	0.107
23	H	0.107
24	H	0.107
25	H	0.117
26	H	0.117

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -98.165 0.000 0.000 y 0.000 -79.558 0.000 z 0.000 0.000 -79.346

Traceless   x y z x -18.713 0.000 0.000 y 0.000 9.197 0.000 z 0.000 0.000 9.515

Polar 3z2-r2 19.031 x2-y2 -18.607 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	11.168	0.000	0.000
y	0.000	30.006	0.000
z	0.000	0.000	41.762

<r²> (average value of r²) Ų

<r2>	828.111
(<r2>)1/2	28.777