All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-615.550513
Energy at 298.15K	-615.560943
HF Energy	-615.550513
Nuclear repulsion energy	968.783797

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/cc-pVDZ

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	3231	3106	0.00
2	Ag	3221	3096	0.00
3	Ag	3204	3080	0.00
4	Ag	1714	1648	0.00
5	Ag	1627	1564	0.00
6	Ag	1467	1410	0.00
7	Ag	1363	1310	0.00
8	Ag	1284	1234	0.00
9	Ag	1160	1115	0.00
10	Ag	1101	1059	0.00
11	Ag	806	775	0.00
12	Ag	607	583	0.00
13	Ag	407	392	0.00
14	Au	998	959	0.00
15	Au	920	885	0.00
16	Au	702	675	0.00
17	Au	404	388	0.00
18	Au	152	146	0.00
19	B1g	933	896	0.00
20	B1g	829	797	0.00
21	B1g	544	523	0.00
22	B1g	251	241	0.00
23	B1u	3231	3105	49.19
24	B1u	3204	3080	0.03
25	B1u	3201	3077	2.34
26	B1u	1673	1608	11.64
27	B1u	1511	1452	3.48
28	B1u	1460	1403	8.64
29	B1u	1264	1215	3.05
30	B1u	1120	1076	8.95
31	B1u	1014	974	1.08
32	B1u	827	795	4.07
33	B1u	700	673	0.11
34	B1u	496	477	2.37
35	B2g	1006	967	0.00
36	B2g	991	953	0.00
37	B2g	894	860	0.00
38	B2g	797	766	0.00
39	B2g	593	570	0.00
40	B2g	519	499	0.00
41	B2g	264	254	0.00
42	B2u	3221	3096	50.63
43	B2u	3212	3088	22.16
44	B2u	1685	1619	3.24
45	B2u	1559	1498	2.07
46	B2u	1474	1417	3.21
47	B2u	1384	1330	5.77
48	B2u	1242	1194	0.08
49	B2u	1200	1154	17.45
50	B2u	1160	1115	0.47
51	B2u	991	953	0.00
52	B2u	542	521	2.50
53	B2u	353	339	1.48
54	B3g	3213	3088	0.00
55	B3g	3201	3077	0.00
56	B3g	1671	1606	0.00
57	B3g	1556	1496	0.00
58	B3g	1456	1400	0.00
59	B3g	1421	1366	0.00
60	B3g	1253	1204	0.00
61	B3g	1193	1147	0.00
62	B3g	1123	1079	0.00
63	B3g	741	712	0.00
64	B3g	501	481	0.00
65	B3g	455	437	0.00
66	B3u	998	959	0.92
67	B3u	877	843	70.87
68	B3u	767	737	10.95
69	B3u	742	713	36.54
70	B3u	503	484	1.17
71	B3u	216	208	8.53
72	B3u	99	95	0.50

Unscaled Zero Point Vibrational Energy (zpe) 45848.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 44069.1 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/cc-pVDZ

A	B	C
0.03395	0.01865	0.01204

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.711
C2	0.000	0.000	-0.711
C3	0.000	1.230	1.423
C4	0.000	-1.230	1.423
C5	0.000	-1.230	-1.423
C6	0.000	1.230	-1.423
C7	0.000	1.206	2.822
C8	0.000	-1.206	2.822
C9	0.000	-1.206	-2.822
C10	0.000	1.206	-2.822
C11	0.000	2.454	0.678
C12	0.000	-2.454	0.678
C13	0.000	-2.454	-0.678
C14	0.000	2.454	-0.678
C15	0.000	0.000	3.511
C16	0.000	0.000	-3.511
H17	0.000	3.394	1.230
H18	0.000	-3.394	1.230
H19	0.000	-3.394	-1.230
H20	0.000	3.394	-1.230
H21	0.000	2.149	3.368
H22	0.000	-2.149	3.368
H23	0.000	-2.149	-3.368
H24	0.000	2.149	-3.368
H25	0.000	0.000	4.601
H26	0.000	0.000	-4.601

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		1.4222	1.4211	1.4211	2.4631	2.4631	2.4311	2.4311	3.7332	3.7332	2.4545	2.4545	2.8203	2.8203	2.8000	4.2222	3.4339	3.4339	3.9104	3.9104	3.4174	3.4174	4.6106	4.6106	3.8895	5.3116
C2	1.4222		2.4631	2.4631	1.4211	1.4211	3.7332	3.7332	2.4311	2.4311	2.8203	2.8203	2.4545	2.4545	4.2222	2.8000	3.9104	3.9104	3.4339	3.4339	4.6106	4.6106	3.4174	3.4174	5.3116	3.8895
C3	1.4211	2.4631		2.4598	3.7616	2.8460	1.3992	2.8089	4.8941	4.2450	1.4330	3.7586	4.2413	2.4320	2.4234	5.0851	2.1731	4.6283	5.3314	3.4242	2.1513	3.8990	5.8627	4.8783	3.4073	6.1478
C4	1.4211	2.4631	2.4598		2.8460	3.7616	2.8089	1.3992	4.2450	4.8941	3.7586	1.4330	2.4320	4.2413	2.4234	5.0851	4.6283	2.1731	3.4242	5.3314	3.8990	2.1513	4.8783	5.8627	3.4073	6.1478
C5	2.4631	1.4211	3.7616	2.8460		2.4598	4.8941	4.2450	1.3992	2.8089	4.2413	2.4320	1.4330	3.7586	5.0851	2.4234	5.3314	3.4242	2.1731	4.6283	5.8627	4.8783	2.1513	3.8990	6.1478	3.4073
C6	2.4631	1.4211	2.8460	3.7616	2.4598		4.2450	4.8941	2.8089	1.3992	2.4320	4.2413	3.7586	1.4330	5.0851	2.4234	3.4242	5.3314	4.6283	2.1731	4.8783	5.8627	3.8990	2.1513	6.1478	3.4073
C7	2.4311	3.7332	1.3992	2.8089	4.8941	4.2450		2.4117	6.1377	5.6440	2.4806	4.2417	5.0645	3.7163	1.3889	6.4469	2.7062	4.8679	6.1305	4.6055	1.0901	3.3994	7.0407	6.2613	2.1488	7.5198
C8	2.4311	3.7332	2.8089	1.3992	4.2450	4.8941	2.4117		5.6440	6.1377	4.2417	2.4806	3.7163	5.0645	1.3889	6.4469	4.8679	2.7062	4.6055	6.1305	3.3994	1.0901	6.2613	7.0407	2.1488	7.5198
C9	3.7332	2.4311	4.8941	4.2450	1.3992	2.8089	6.1377	5.6440		2.4117	5.0645	3.7163	2.4806	4.2417	6.4469	1.3889	6.1305	4.6055	2.7062	4.8679	7.0407	6.2613	1.0901	3.3994	7.5198	2.1488
C10	3.7332	2.4311	4.2450	4.8941	2.8089	1.3992	5.6440	6.1377	2.4117		3.7163	5.0645	4.2417	2.4806	6.4469	1.3889	4.6055	6.1305	4.8679	2.7062	6.2613	7.0407	3.3994	1.0901	7.5198	2.1488
C11	2.4545	2.8203	1.4330	3.7586	4.2413	2.4320	2.4806	4.2417	5.0645	3.7163		4.9085	5.0926	1.3567	3.7480	4.8554	1.0902	5.8747	6.1523	2.1276	2.7067	5.3317	6.1291	4.0577	4.6268	5.8215
C12	2.4545	2.8203	3.7586	1.4330	2.4320	4.2413	4.2417	2.4806	3.7163	5.0645	4.9085		1.3567	5.0926	3.7480	4.8554	5.8747	1.0902	2.1276	6.1523	5.3317	2.7067	4.0577	6.1291	4.6268	5.8215
C13	2.8203	2.4545	4.2413	2.4320	1.4330	3.7586	5.0645	3.7163	2.4806	4.2417	5.0926	1.3567		4.9085	4.8554	3.7480	6.1523	2.1276	1.0902	5.8747	6.1291	4.0577	2.7067	5.3317	5.8215	4.6268
C14	2.8203	2.4545	2.4320	4.2413	3.7586	1.4330	3.7163	5.0645	4.2417	2.4806	1.3567	5.0926	4.9085		4.8554	3.7480	2.1276	6.1523	5.8747	1.0902	4.0577	6.1291	5.3317	2.7067	5.8215	4.6268
C15	2.8000	4.2222	2.4234	2.4234	5.0851	5.0851	1.3889	1.3889	6.4469	6.4469	3.7480	3.7480	4.8554	4.8554		7.0222	4.0896	4.0896	5.8312	5.8312	2.1542	2.1542	7.2069	7.2069	1.0894	8.1117
C16	4.2222	2.8000	5.0851	5.0851	2.4234	2.4234	6.4469	6.4469	1.3889	1.3889	4.8554	4.8554	3.7480	3.7480	7.0222		5.8312	5.8312	4.0896	4.0896	7.2069	7.2069	2.1542	2.1542	8.1117	1.0894
H17	3.4339	3.9104	2.1731	4.6283	5.3314	3.4242	2.7062	4.8679	6.1305	4.6055	1.0902	5.8747	6.1523	2.1276	4.0896	5.8312		6.7889	7.2210	2.4605	2.4737	5.9417	7.2026	4.7636	4.7834	6.7469
H18	3.4339	3.9104	4.6283	2.1731	3.4242	5.3314	4.8679	2.7062	4.6055	6.1305	5.8747	1.0902	2.1276	6.1523	4.0896	5.8312	6.7889		2.4605	7.2210	5.9417	2.4737	4.7636	7.2026	4.7834	6.7469
H19	3.9104	3.4339	5.3314	3.4242	2.1731	4.6283	6.1305	4.6055	2.7062	4.8679	6.1523	2.1276	1.0902	5.8747	5.8312	4.0896	7.2210	2.4605		6.7889	7.2026	4.7636	2.4737	5.9417	6.7469	4.7834
H20	3.9104	3.4339	3.4242	5.3314	4.6283	2.1731	4.6055	6.1305	4.8679	2.7062	2.1276	6.1523	5.8747	1.0902	5.8312	4.0896	2.4605	7.2210	6.7889		4.7636	7.2026	5.9417	2.4737	6.7469	4.7834
H21	3.4174	4.6106	2.1513	3.8990	5.8627	4.8783	1.0901	3.3994	7.0407	6.2613	2.7067	5.3317	6.1291	4.0577	2.1542	7.2069	2.4737	5.9417	7.2026	4.7636		4.2989	7.9906	6.7357	2.4778	8.2532
H22	3.4174	4.6106	3.8990	2.1513	4.8783	5.8627	3.3994	1.0901	6.2613	7.0407	5.3317	2.7067	4.0577	6.1291	2.1542	7.2069	5.9417	2.4737	4.7636	7.2026	4.2989		6.7357	7.9906	2.4778	8.2532
H23	4.6106	3.4174	5.8627	4.8783	2.1513	3.8990	7.0407	6.2613	1.0901	3.3994	6.1291	4.0577	2.7067	5.3317	7.2069	2.1542	7.2026	4.7636	2.4737	5.9417	7.9906	6.7357		4.2989	8.2532	2.4778
H24	4.6106	3.4174	4.8783	5.8627	3.8990	2.1513	6.2613	7.0407	3.3994	1.0901	4.0577	6.1291	5.3317	2.7067	7.2069	2.1542	4.7636	7.2026	5.9417	2.4737	6.7357	7.9906	4.2989		8.2532	2.4778
H25	3.8895	5.3116	3.4073	3.4073	6.1478	6.1478	2.1488	2.1488	7.5198	7.5198	4.6268	4.6268	5.8215	5.8215	1.0894	8.1117	4.7834	4.7834	6.7469	6.7469	2.4778	2.4778	8.2532	8.2532		9.2011
H26	5.3116	3.8895	6.1478	6.1478	3.4073	3.4073	7.5198	7.5198	2.1488	2.1488	5.8215	5.8215	4.6268	4.6268	8.1117	1.0894	6.7469	6.7469	4.7834	4.7834	8.2532	8.2532	2.4778	2.4778	9.2011

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.064		C1	C2	C6	120.064
C1	C3	C7	119.081		C1	C3	C11	118.630
C1	C4	C8	119.081		C1	C4	C12	118.630
C2	C1	C3	120.064		C2	C1	C4	120.064
C2	C5	C9	119.081		C2	C5	C13	118.630
C2	C6	C10	119.081		C2	C6	C14	118.630
C3	C1	C4	119.872		C3	C7	C15	120.730
C3	C7	H21	119.066		C3	C11	C14	121.306
C3	C11	H17	118.282		C4	C8	C15	120.730
C4	C8	H22	119.066		C4	C12	C13	121.306
C4	C12	H18	118.282		C5	C2	C6	119.872
C5	C9	C16	120.730		C5	C9	H23	119.066
C5	C13	C12	121.306		C5	C13	H19	118.282
C6	C10	C16	120.730		C6	C10	H24	119.066
C6	C14	C11	121.306		C6	C14	H20	118.282
C7	C3	C11	122.289		C7	C15	C8	120.506
C7	C15	H25	119.747		C8	C4	C12	122.289
C8	C15	H25	119.747		C9	C5	C13	122.289
C9	C16	C10	120.506		C9	C16	H26	119.747
C10	C6	C14	122.289		C10	C16	H26	119.747
C11	C14	H20	120.412		C12	C13	H19	120.412
C13	C12	H18	120.412		C14	C11	H17	120.412
C15	C7	H21	120.204		C15	C8	H22	120.204
C16	C9	H23	120.204		C16	C10	H24	120.204

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.053
2	C	0.053
3	C	-0.041
4	C	-0.041
5	C	-0.041
6	C	-0.041
7	C	0.013
8	C	0.013
9	C	0.013
10	C	0.013
11	C	0.036
12	C	0.036
13	C	0.036
14	C	0.036
15	C	0.044
16	C	0.044
17	H	-0.025
18	H	-0.025
19	H	-0.025
20	H	-0.025
21	H	-0.027
22	H	-0.027
23	H	-0.027
24	H	-0.027
25	H	-0.010
26	H	-0.010

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -97.768 0.000 0.000 y 0.000 -79.258 0.000 z 0.000 0.000 -78.870

Traceless   x y z x -18.705 0.000 0.000 y 0.000 9.061 0.000 z 0.000 0.000 9.644

Polar 3z2-r2 19.287 x2-y2 -18.510 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	8.241	0.000	0.000
y	0.000	29.184	0.000
z	0.000	0.000	40.769

<r²> (average value of r²) Ų

<r2>	832.132
(<r2>)1/2	28.847