All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at M06-2X/3-21G

	hartrees
Energy at 0K	-612.123768
Energy at 298.15K	-612.134467
HF Energy	-612.123768
Nuclear repulsion energy	965.807670

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 M06-2X/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	3223	3090	0.00
2	Ag	3215	3083	0.00
3	Ag	3193	3061	0.00
4	Ag	1694	1624	0.00
5	Ag	1625	1558	0.00
6	Ag	1437	1377	0.00
7	Ag	1375	1319	0.00
8	Ag	1283	1230	0.00
9	Ag	1202	1152	0.00
10	Ag	1117	1071	0.00
11	Ag	837	802	0.00
12	Ag	602	577	0.00
13	Ag	424	406	0.00
14	Au	1049	1006	0.00
15	Au	959	919	0.00
16	Au	714	684	0.00
17	Au	410	393	0.00
18	Au	157	151	0.00
19	B1g	971	931	0.00
20	B1g	848	813	0.00
21	B1g	541	519	0.00
22	B1g	257	247	0.00
23	B1u	3216	3083	18.40
24	B1u	3204	3072	0.07
25	B1u	3192	3060	1.47
26	B1u	1657	1588	15.29
27	B1u	1498	1436	4.68
28	B1u	1485	1424	11.21
29	B1u	1303	1249	5.00
30	B1u	1142	1095	5.79
31	B1u	1046	1003	0.19
32	B1u	854	818	4.73
33	B1u	724	694	0.22
34	B1u	519	498	1.80
35	B2g	1061	1017	0.00
36	B2g	1043	999	0.00
37	B2g	881	845	0.00
38	B2g	817	783	0.00
39	B2g	613	588	0.00
40	B2g	522	501	0.00
41	B2g	267	256	0.00
42	B2u	3222	3089	21.82
43	B2u	3202	3070	8.40
44	B2u	1675	1606	7.48
45	B2u	1551	1487	4.94
46	B2u	1487	1425	2.84
47	B2u	1336	1280	9.51
48	B2u	1249	1198	0.96
49	B2u	1247	1196	9.54
50	B2u	1188	1139	1.08
51	B2u	989	948	0.20
52	B2u	572	548	2.75
53	B2u	369	354	1.37
54	B3g	3205	3072	0.00
55	B3g	3201	3069	0.00
56	B3g	1644	1576	0.00
57	B3g	1560	1496	0.00
58	B3g	1470	1409	0.00
59	B3g	1387	1330	0.00
60	B3g	1305	1251	0.00
61	B3g	1241	1189	0.00
62	B3g	1143	1096	0.00
63	B3g	771	739	0.00
64	B3g	524	502	0.00
65	B3g	475	455	0.00
66	B3u	1056	1012	1.84
67	B3u	899	862	150.33
68	B3u	788	756	11.69
69	B3u	750	719	52.10
70	B3u	510	489	2.87
71	B3u	213	204	13.81
72	B3u	104	100	0.80

Unscaled Zero Point Vibrational Energy (zpe) 46252.7 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 44342.5 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 M06-2X/3-21G

A	B	C
0.03366	0.01854	0.01196

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

Geometric Data calculated at M06-2X/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.716
C2	0.000	0.000	-0.716
C3	0.000	1.233	1.429
C4	0.000	-1.233	1.429
C5	0.000	-1.233	-1.429
C6	0.000	1.233	-1.429
C7	0.000	1.211	2.830
C8	0.000	-1.211	2.830
C9	0.000	-1.211	-2.830
C10	0.000	1.211	-2.830
C11	0.000	2.468	0.678
C12	0.000	-2.468	0.678
C13	0.000	-2.468	-0.678
C14	0.000	2.468	-0.678
C15	0.000	0.000	3.521
C16	0.000	0.000	-3.521
H17	0.000	3.399	1.233
H18	0.000	-3.399	1.233
H19	0.000	-3.399	-1.233
H20	0.000	3.399	-1.233
H21	0.000	2.148	3.374
H22	0.000	-2.148	3.374
H23	0.000	-2.148	-3.374
H24	0.000	2.148	-3.374
H25	0.000	0.000	4.604
H26	0.000	0.000	-4.604

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		1.4316	1.4239	1.4239	2.4735	2.4735	2.4364	2.4364	3.7470	3.7470	2.4685	2.4685	2.8344	2.8344	2.8049	4.2366	3.4387	3.4387	3.9186	3.9186	3.4180	3.4180	4.6200	4.6200	3.8878	5.3195
C2	1.4316		2.4735	2.4735	1.4239	1.4239	3.7470	3.7470	2.4364	2.4364	2.8344	2.8344	2.4685	2.4685	4.2366	2.8049	3.9186	3.9186	3.4387	3.4387	4.6200	4.6200	3.4180	3.4180	5.3195	3.8878
C3	1.4239	2.4735		2.4651	3.7738	2.8575	1.4016	2.8165	4.9099	4.2590	1.4460	3.7761	4.2582	2.4421	2.4281	5.1007	2.1757	4.6361	5.3425	3.4326	2.1503	3.9008	5.8736	4.8895	3.4058	6.1570
C4	1.4239	2.4735	2.4651		2.8575	3.7738	2.8165	1.4016	4.2590	4.9099	3.7761	1.4460	2.4421	4.2582	2.4281	5.1007	4.6361	2.1757	3.4326	5.3425	3.9008	2.1503	4.8895	5.8736	3.4058	6.1570
C5	2.4735	1.4239	3.7738	2.8575		2.4651	4.9099	4.2590	1.4016	2.8165	4.2582	2.4421	1.4460	3.7761	5.1007	2.4281	5.3425	3.4326	2.1757	4.6361	5.8736	4.8895	2.1503	3.9008	6.1570	3.4058
C6	2.4735	1.4239	2.8575	3.7738	2.4651		4.2590	4.9099	2.8165	1.4016	2.4421	4.2582	3.7761	1.4460	5.1007	2.4281	3.4326	5.3425	4.6361	2.1757	4.8895	5.8736	3.9008	2.1503	6.1570	3.4058
C7	2.4364	3.7470	1.4016	2.8165	4.9099	4.2590		2.4210	6.1564	5.6604	2.4930	4.2622	5.0831	3.7265	1.3936	6.4653	2.7095	4.8787	6.1453	4.6156	1.0843	3.4028	7.0553	6.2749	2.1472	7.5318
C8	2.4364	3.7470	2.8165	1.4016	4.2590	4.9099	2.4210		5.6604	6.1564	4.2622	2.4930	3.7265	5.0831	1.3936	6.4653	4.8787	2.7095	4.6156	6.1453	3.4028	1.0843	6.2749	7.0553	2.1472	7.5318
C9	3.7470	2.4364	4.9099	4.2590	1.4016	2.8165	6.1564	5.6604		2.4210	5.0831	3.7265	2.4930	4.2622	6.4653	1.3936	6.1453	4.6156	2.7095	4.8787	7.0553	6.2749	1.0843	3.4028	7.5318	2.1472
C10	3.7470	2.4364	4.2590	4.9099	2.8165	1.4016	5.6604	6.1564	2.4210		3.7265	5.0831	4.2622	2.4930	6.4653	1.3936	4.6156	6.1453	4.8787	2.7095	6.2749	7.0553	3.4028	1.0843	7.5318	2.1472
C11	2.4685	2.8344	1.4460	3.7761	4.2582	2.4421	2.4930	4.2622	5.0831	3.7265		4.9364	5.1191	1.3554	3.7650	4.8702	1.0845	5.8939	6.1710	2.1259	2.7153	5.3465	6.1426	4.0645	4.6373	5.8296
C12	2.4685	2.8344	3.7761	1.4460	2.4421	4.2582	4.2622	2.4930	3.7265	5.0831	4.9364		1.3554	5.1191	3.7650	4.8702	5.8939	1.0845	2.1259	6.1710	5.3465	2.7153	4.0645	6.1426	4.6373	5.8296
C13	2.8344	2.4685	4.2582	2.4421	1.4460	3.7761	5.0831	3.7265	2.4930	4.2622	5.1191	1.3554		4.9364	4.8702	3.7650	6.1710	2.1259	1.0845	5.8939	6.1426	4.0645	2.7153	5.3465	5.8296	4.6373
C14	2.8344	2.4685	2.4421	4.2582	3.7761	1.4460	3.7265	5.0831	4.2622	2.4930	1.3554	5.1191	4.9364		4.8702	3.7650	2.1259	6.1710	5.8939	1.0845	4.0645	6.1426	5.3465	2.7153	5.8296	4.6373
C15	2.8049	4.2366	2.4281	2.4281	5.1007	5.1007	1.3936	1.3936	6.4653	6.4653	3.7650	3.7650	4.8702	4.8702		7.0415	4.0974	4.0974	5.8445	5.8445	2.1535	2.1535	7.2219	7.2219	1.0829	8.1244
C16	4.2366	2.8049	5.1007	5.1007	2.4281	2.4281	6.4653	6.4653	1.3936	1.3936	4.8702	4.8702	3.7650	3.7650	7.0415		5.8445	5.8445	4.0974	4.0974	7.2219	7.2219	2.1535	2.1535	8.1244	1.0829
H17	3.4387	3.9186	2.1757	4.6361	5.3425	3.4326	2.7095	4.8787	6.1453	4.6156	1.0845	5.8939	6.1710	2.1259	4.0974	5.8445		6.7990	7.2326	2.4667	2.4795	5.9467	7.2117	4.7743	4.7870	6.7548
H18	3.4387	3.9186	4.6361	2.1757	3.4326	5.3425	4.8787	2.7095	4.6156	6.1453	5.8939	1.0845	2.1259	6.1710	4.0974	5.8445	6.7990		2.4667	7.2326	5.9467	2.4795	4.7743	7.2117	4.7870	6.7548
H19	3.9186	3.4387	5.3425	3.4326	2.1757	4.6361	6.1453	4.6156	2.7095	4.8787	6.1710	2.1259	1.0845	5.8939	5.8445	4.0974	7.2326	2.4667		6.7990	7.2117	4.7743	2.4795	5.9467	6.7548	4.7870
H20	3.9186	3.4387	3.4326	5.3425	4.6361	2.1757	4.6156	6.1453	4.8787	2.7095	2.1259	6.1710	5.8939	1.0845	5.8445	4.0974	2.4667	7.2326	6.7990		4.7743	7.2117	5.9467	2.4795	6.7548	4.7870
H21	3.4180	4.6200	2.1503	3.9008	5.8736	4.8895	1.0843	3.4028	7.0553	6.2749	2.7153	5.3465	6.1426	4.0645	2.1535	7.2219	2.4795	5.9467	7.2117	4.7743		4.2970	8.0003	6.7483	2.4754	8.2621
H22	3.4180	4.6200	3.9008	2.1503	4.8895	5.8736	3.4028	1.0843	6.2749	7.0553	5.3465	2.7153	4.0645	6.1426	2.1535	7.2219	5.9467	2.4795	4.7743	7.2117	4.2970		6.7483	8.0003	2.4754	8.2621
H23	4.6200	3.4180	5.8736	4.8895	2.1503	3.9008	7.0553	6.2749	1.0843	3.4028	6.1426	4.0645	2.7153	5.3465	7.2219	2.1535	7.2117	4.7743	2.4795	5.9467	8.0003	6.7483		4.2970	8.2621	2.4754
H24	4.6200	3.4180	4.8895	5.8736	3.9008	2.1503	6.2749	7.0553	3.4028	1.0843	4.0645	6.1426	5.3465	2.7153	7.2219	2.1535	4.7743	7.2117	5.9467	2.4795	6.7483	8.0003	4.2970		8.2621	2.4754
H25	3.8878	5.3195	3.4058	3.4058	6.1570	6.1570	2.1472	2.1472	7.5318	7.5318	4.6373	4.6373	5.8296	5.8296	1.0829	8.1244	4.7870	4.7870	6.7548	6.7548	2.4754	2.4754	8.2621	8.2621		9.2073
H26	5.3195	3.8878	6.1570	6.1570	3.4058	3.4058	7.5318	7.5318	2.1472	2.1472	5.8296	5.8296	4.6373	4.6373	8.1244	1.0829	6.7548	6.7548	4.7870	4.7870	8.2621	8.2621	2.4754	2.4754	9.2073

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.046		C1	C2	C6	120.046
C1	C3	C7	119.146		C1	C3	C11	118.663
C1	C4	C8	119.146		C1	C4	C12	118.663
C2	C1	C3	120.046		C2	C1	C4	120.046
C2	C5	C9	119.146		C2	C5	C13	118.663
C2	C6	C10	119.146		C2	C6	C14	118.663
C3	C1	C4	119.908		C3	C7	C15	120.603
C3	C7	H21	119.211		C3	C11	C14	121.292
C3	C11	H17	117.887		C4	C8	C15	120.603
C4	C8	H22	119.211		C4	C12	C13	121.292
C4	C12	H18	117.887		C5	C2	C6	119.908
C5	C9	C16	120.603		C5	C9	H23	119.211
C5	C13	C12	121.292		C5	C13	H19	117.887
C6	C10	C16	120.603		C6	C10	H24	119.211
C6	C14	C11	121.292		C6	C14	H20	117.887
C7	C3	C11	122.191		C7	C15	C8	120.593
C7	C15	H25	119.703		C8	C4	C12	122.191
C8	C15	H25	119.703		C9	C5	C13	122.191
C9	C16	C10	120.593		C9	C16	H26	119.703
C10	C6	C14	122.191		C10	C16	H26	119.703
C11	C14	H20	120.822		C12	C13	H19	120.822
C13	C12	H18	120.822		C14	C11	H17	120.822
C15	C7	H21	120.186		C15	C8	H22	120.186
C16	C9	H23	120.186		C16	C10	H24	120.186

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.021
2	C	-0.021
3	C	-0.047
4	C	-0.047
5	C	-0.047
6	C	-0.047
7	C	-0.190
8	C	-0.190
9	C	-0.190
10	C	-0.190
11	C	-0.174
12	C	-0.174
13	C	-0.174
14	C	-0.174
15	C	-0.203
16	C	-0.203
17	H	0.209
18	H	0.209
19	H	0.209
20	H	0.209
21	H	0.207
22	H	0.207
23	H	0.207
24	H	0.207
25	H	0.213
26	H	0.213

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -101.744 0.000 0.000 y 0.000 -77.735 0.000 z 0.000 0.000 -77.111

Traceless   x y z x -24.320 0.000 0.000 y 0.000 11.692 0.000 z 0.000 0.000 12.628

Polar 3z2-r2 25.256 x2-y2 -24.008 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	5.285	0.000	0.000
y	0.000	26.192	0.000
z	0.000	0.000	36.924

<r²> (average value of r²) Ų

<r2>	837.110
(<r2>)1/2	28.933