All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-612.105009
Energy at 298.15K	-612.115040
HF Energy	-612.105009
Nuclear repulsion energy	957.593467

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 BLYP/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	3130	3109	0.00
2	Ag	3118	3097	0.00
3	Ag	3102	3082	0.00
4	Ag	1586	1575	0.00
5	Ag	1538	1528	0.00
6	Ag	1367	1358	0.00
7	Ag	1324	1315	0.00
8	Ag	1237	1229	0.00
9	Ag	1159	1152	0.00
10	Ag	1066	1059	0.00
11	Ag	810	804	0.00
12	Ag	574	570	0.00
13	Ag	409	407	0.00
14	Au	958	952	0.00
15	Au	879	874	0.00
16	Au	673	669	0.00
17	Au	393	391	0.00
18	Au	150	149	0.00
19	B1g	892	886	0.00
20	B1g	793	788	0.00
21	B1g	514	511	0.00
22	B1g	245	243	0.00
23	B1u	3129	3109	67.42
24	B1u	3103	3083	0.02
25	B1u	3097	3077	2.28
26	B1u	1561	1551	14.10
27	B1u	1454	1444	1.75
28	B1u	1413	1404	9.04
29	B1u	1259	1251	3.03
30	B1u	1095	1088	4.39
31	B1u	1000	993	0.37
32	B1u	823	818	2.58
33	B1u	698	693	0.02
34	B1u	501	497	2.55
35	B2g	970	963	0.00
36	B2g	954	948	0.00
37	B2g	812	807	0.00
38	B2g	759	754	0.00
39	B2g	582	578	0.00
40	B2g	494	491	0.00
41	B2g	255	253	0.00
42	B2u	3118	3097	69.95
43	B2u	3109	3089	11.26
44	B2u	1576	1566	7.31
45	B2u	1470	1461	4.63
46	B2u	1411	1402	0.14
47	B2u	1306	1297	8.26
48	B2u	1204	1196	1.72
49	B2u	1200	1192	5.09
50	B2u	1173	1165	2.93
51	B2u	953	947	0.13
52	B2u	555	551	2.17
53	B2u	356	353	1.46
54	B3g	3110	3090	0.00
55	B3g	3097	3077	0.00
56	B3g	1538	1528	0.00
57	B3g	1494	1485	0.00
58	B3g	1431	1422	0.00
59	B3g	1332	1324	0.00
60	B3g	1262	1254	0.00
61	B3g	1197	1189	0.00
62	B3g	1110	1102	0.00
63	B3g	744	739	0.00
64	B3g	505	502	0.00
65	B3g	458	455	0.00
66	B3u	964	958	1.43
67	B3u	833	827	122.87
68	B3u	736	731	11.90
69	B3u	706	702	33.42
70	B3u	485	482	2.02
71	B3u	204	203	9.56
72	B3u	98	97	0.72

Unscaled Zero Point Vibrational Energy (zpe) 44304.0 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 44016.0 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 BLYP/3-21G*

A	B	C
0.03313	0.01821	0.01175

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

Geometric Data calculated at BLYP/3-21G*

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.718
C2	0.000	0.000	-0.718
C3	0.000	1.249	1.441
C4	0.000	-1.249	1.441
C5	0.000	-1.249	-1.441
C6	0.000	1.249	-1.441
C7	0.000	1.221	2.857
C8	0.000	-1.221	2.857
C9	0.000	-1.221	-2.857
C10	0.000	1.221	-2.857
C11	0.000	2.484	0.687
C12	0.000	-2.484	0.687
C13	0.000	-2.484	-0.687
C14	0.000	2.484	-0.687
C15	0.000	0.000	3.552
C16	0.000	0.000	-3.552
H17	0.000	3.425	1.241
H18	0.000	-3.425	1.241
H19	0.000	-3.425	-1.241
H20	0.000	3.425	-1.241
H21	0.000	2.165	3.407
H22	0.000	-2.165	3.407
H23	0.000	-2.165	-3.407
H24	0.000	2.165	-3.407
H25	0.000	0.000	4.643
H26	0.000	0.000	-4.643

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		1.4353	1.4428	1.4428	2.4935	2.4935	2.4634	2.4634	3.7776	3.7776	2.4845	2.4845	2.8539	2.8539	2.8339	4.2692	3.4652	3.4652	3.9459	3.9459	3.4521	3.4521	4.6579	4.6579	3.9251	5.3604
C2	1.4353		2.4935	2.4935	1.4428	1.4428	3.7776	3.7776	2.4634	2.4634	2.8539	2.8539	2.4845	2.4845	4.2692	2.8339	3.9459	3.9459	3.4652	3.4652	4.6579	4.6579	3.4521	3.4521	5.3604	3.9251
C3	1.4428	2.4935		2.4971	3.8129	2.8814	1.4167	2.8470	4.9569	4.2979	1.4476	3.8082	4.2966	2.4605	2.4525	5.1460	2.1861	4.6782	5.3886	3.4540	2.1690	3.9389	5.9285	4.9332	3.4368	6.2102
C4	1.4428	2.4935	2.4971		2.8814	3.8129	2.8470	1.4167	4.2979	4.9569	3.8082	1.4476	2.4605	4.2966	2.4525	5.1460	4.6782	2.1861	3.4540	5.3886	3.9389	2.1690	4.9332	5.9285	3.4368	6.2102
C5	2.4935	1.4428	3.8129	2.8814		2.4971	4.9569	4.2979	1.4167	2.8470	4.2966	2.4605	1.4476	3.8082	5.1460	2.4525	5.3886	3.4540	2.1861	4.6782	5.9285	4.9332	2.1690	3.9389	6.2102	3.4368
C6	2.4935	1.4428	2.8814	3.8129	2.4971		4.2979	4.9569	2.8470	1.4167	2.4605	4.2966	3.8082	1.4476	5.1460	2.4525	3.4540	5.3886	4.6782	2.1861	4.9332	5.9285	3.9389	2.1690	6.2102	3.4368
C7	2.4634	3.7776	1.4167	2.8470	4.9569	4.2979		2.4424	6.2143	5.7142	2.5110	4.2943	5.1275	3.7624	1.4048	6.5240	2.7332	4.9197	6.1956	4.6533	1.0919	3.4302	7.1204	6.3345	2.1633	7.5986
C8	2.4634	3.7776	2.8470	1.4167	4.2979	4.9569	2.4424		5.7142	6.2143	4.2943	2.5110	3.7624	5.1275	1.4048	6.5240	4.9197	2.7332	4.6533	6.1956	3.4302	1.0919	6.3345	7.1204	2.1633	7.5986
C9	3.7776	2.4634	4.9569	4.2979	1.4167	2.8470	6.2143	5.7142		2.4424	5.1275	3.7624	2.5110	4.2943	6.5240	1.4048	6.1956	4.6533	2.7332	4.9197	7.1204	6.3345	1.0919	3.4302	7.5986	2.1633
C10	3.7776	2.4634	4.2979	4.9569	2.8470	1.4167	5.7142	6.2143	2.4424		3.7624	5.1275	4.2943	2.5110	6.5240	1.4048	4.6533	6.1956	4.9197	2.7332	6.3345	7.1204	3.4302	1.0919	7.5986	2.1633
C11	2.4845	2.8539	1.4476	3.8082	4.2966	2.4605	2.5110	4.2943	5.1275	3.7624		4.9687	5.1551	1.3738	3.7918	4.9129	1.0921	5.9357	6.2163	2.1453	2.7385	5.3861	6.1944	4.1061	4.6712	5.8802
C12	2.4845	2.8539	3.8082	1.4476	2.4605	4.2966	4.2943	2.5110	3.7624	5.1275	4.9687		1.3738	5.1551	3.7918	4.9129	5.9357	1.0921	2.1453	6.2163	5.3861	2.7385	4.1061	6.1944	4.6712	5.8802
C13	2.8539	2.4845	4.2966	2.4605	1.4476	3.8082	5.1275	3.7624	2.5110	4.2943	5.1551	1.3738		4.9687	4.9129	3.7918	6.2163	2.1453	1.0921	5.9357	6.1944	4.1061	2.7385	5.3861	5.8802	4.6712
C14	2.8539	2.4845	2.4605	4.2966	3.8082	1.4476	3.7624	5.1275	4.2943	2.5110	1.3738	5.1551	4.9687		4.9129	3.7918	2.1453	6.2163	5.9357	1.0921	4.1061	6.1944	5.3861	2.7385	5.8802	4.6712
C15	2.8339	4.2692	2.4525	2.4525	5.1460	5.1460	1.4048	1.4048	6.5240	6.5240	3.7918	3.7918	4.9129	4.9129		7.1031	4.1319	4.1319	5.8909	5.8909	2.1695	2.1695	7.2872	7.2872	1.0912	8.1943
C16	4.2692	2.8339	5.1460	5.1460	2.4525	2.4525	6.5240	6.5240	1.4048	1.4048	4.9129	4.9129	3.7918	3.7918	7.1031		5.8909	5.8909	4.1319	4.1319	7.2872	7.2872	2.1695	2.1695	8.1943	1.0912
H17	3.4652	3.9459	2.1861	4.6782	5.3886	3.4540	2.7332	4.9197	6.1956	4.6533	1.0921	5.9357	6.2163	2.1453	4.1319	5.8909		6.8509	7.2866	2.4819	2.5060	5.9950	7.2698	4.8157	4.8276	6.8082
H18	3.4652	3.9459	4.6782	2.1861	3.4540	5.3886	4.9197	2.7332	4.6533	6.1956	5.9357	1.0921	2.1453	6.2163	4.1319	5.8909	6.8509		2.4819	7.2866	5.9950	2.5060	4.8157	7.2698	4.8276	6.8082
H19	3.9459	3.4652	5.3886	3.4540	2.1861	4.6782	6.1956	4.6533	2.7332	4.9197	6.2163	2.1453	1.0921	5.9357	5.8909	4.1319	7.2866	2.4819		6.8509	7.2698	4.8157	2.5060	5.9950	6.8082	4.8276
H20	3.9459	3.4652	3.4540	5.3886	4.6782	2.1861	4.6533	6.1956	4.9197	2.7332	2.1453	6.2163	5.9357	1.0921	5.8909	4.1319	2.4819	7.2866	6.8509		4.8157	7.2698	5.9950	2.5060	6.8082	4.8276
H21	3.4521	4.6579	2.1690	3.9389	5.9285	4.9332	1.0919	3.4302	7.1204	6.3345	2.7385	5.3861	6.1944	4.1061	2.1695	7.2872	2.5060	5.9950	7.2698	4.8157		4.3294	8.0726	6.8134	2.4927	8.3354
H22	3.4521	4.6579	3.9389	2.1690	4.9332	5.9285	3.4302	1.0919	6.3345	7.1204	5.3861	2.7385	4.1061	6.1944	2.1695	7.2872	5.9950	2.5060	4.8157	7.2698	4.3294		6.8134	8.0726	2.4927	8.3354
H23	4.6579	3.4521	5.9285	4.9332	2.1690	3.9389	7.1204	6.3345	1.0919	3.4302	6.1944	4.1061	2.7385	5.3861	7.2872	2.1695	7.2698	4.8157	2.5060	5.9950	8.0726	6.8134		4.3294	8.3354	2.4927
H24	4.6579	3.4521	4.9332	5.9285	3.9389	2.1690	6.3345	7.1204	3.4302	1.0919	4.1061	6.1944	5.3861	2.7385	7.2872	2.1695	4.8157	7.2698	5.9950	2.5060	6.8134	8.0726	4.3294		8.3354	2.4927
H25	3.9251	5.3604	3.4368	3.4368	6.2102	6.2102	2.1633	2.1633	7.5986	7.5986	4.6712	4.6712	5.8802	5.8802	1.0912	8.1943	4.8276	4.8276	6.8082	6.8082	2.4927	2.4927	8.3354	8.3354		9.2855
H26	5.3604	3.9251	6.2102	6.2102	3.4368	3.4368	7.5986	7.5986	2.1633	2.1633	5.8802	5.8802	4.6712	4.6712	8.1943	1.0912	6.8082	6.8082	4.8276	4.8276	8.3354	8.3354	2.4927	2.4927	9.2855

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.076		C1	C2	C6	120.076
C1	C3	C7	118.971		C1	C3	C11	118.542
C1	C4	C8	118.971		C1	C4	C12	118.542
C2	C1	C3	120.076		C2	C1	C4	120.076
C2	C5	C9	118.971		C2	C5	C13	118.542
C2	C6	C10	118.971		C2	C6	C14	118.542
C3	C1	C4	119.847		C3	C7	C15	120.731
C3	C7	H21	119.117		C3	C11	C14	121.382
C3	C11	H17	118.132		C4	C8	C15	120.731
C4	C8	H22	119.117		C4	C12	C13	121.382
C4	C12	H18	118.132		C5	C2	C6	119.847
C5	C9	C16	120.731		C5	C9	H23	119.117
C5	C13	C12	121.382		C5	C13	H19	118.132
C6	C10	C16	120.731		C6	C10	H24	119.117
C6	C14	C11	121.382		C6	C14	H20	118.132
C7	C3	C11	122.487		C7	C15	C8	120.748
C7	C15	H25	119.626		C8	C4	C12	122.487
C8	C15	H25	119.626		C9	C5	C13	122.487
C9	C16	C10	120.748		C9	C16	H26	119.626
C10	C6	C14	122.487		C10	C16	H26	119.626
C11	C14	H20	120.486		C12	C13	H19	120.486
C13	C12	H18	120.486		C14	C11	H17	120.486
C15	C7	H21	120.152		C15	C8	H22	120.152
C16	C9	H23	120.152		C16	C10	H24	120.152

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.004
2	C	0.004
3	C	0.019
4	C	0.019
5	C	0.019
6	C	0.019
7	C	-0.179
8	C	-0.179
9	C	-0.179
10	C	-0.179
11	C	-0.168
12	C	-0.168
13	C	-0.168
14	C	-0.168
15	C	-0.155
16	C	-0.155
17	H	0.161
18	H	0.161
19	H	0.161
20	H	0.161
21	H	0.160
22	H	0.160
23	H	0.160
24	H	0.160
25	H	0.165
26	H	0.165

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -100.090 0.000 0.000 y 0.000 -78.821 0.000 z 0.000 0.000 -78.376

Traceless   x y z x -21.492 0.000 0.000 y 0.000 10.412 0.000 z 0.000 0.000 11.080

Polar 3z2-r2 22.160 x2-y2 -21.269 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	5.447	0.000	0.000
y	0.000	28.311	0.000
z	0.000	0.000	40.080

<r²> (average value of r²) Ų

<r2>	850.863
(<r2>)1/2	29.170