All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-615.534713
Energy at 298.15K	-615.544818
HF Energy	-615.534713
Nuclear repulsion energy	956.864029

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/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	3110	3115	0.00
2	Ag	3099	3104	0.00
3	Ag	3084	3089	0.00
4	Ag	1609	1612	0.00
5	Ag	1541	1544	0.00
6	Ag	1387	1390	0.00
7	Ag	1308	1310	0.00
8	Ag	1230	1232	0.00
9	Ag	1126	1128	0.00
10	Ag	1059	1060	0.00
11	Ag	789	791	0.00
12	Ag	579	580	0.00
13	Ag	400	400	0.00
14	Au	957	958	0.00
15	Au	882	884	0.00
16	Au	686	687	0.00
17	Au	394	395	0.00
18	Au	149	150	0.00
19	B1g	896	898	0.00
20	B1g	805	806	0.00
21	B1g	538	539	0.00
22	B1g	244	245	0.00
23	B1u	3109	3114	77.69
24	B1u	3084	3089	0.18
25	B1u	3080	3085	4.80
26	B1u	1579	1581	9.72
27	B1u	1437	1440	1.00
28	B1u	1406	1408	8.95
29	B1u	1225	1227	2.15
30	B1u	1079	1081	6.72
31	B1u	980	982	0.85
32	B1u	807	808	2.60
33	B1u	683	684	0.00
34	B1u	493	493	2.64
35	B2g	966	968	0.00
36	B2g	951	952	0.00
37	B2g	900	901	0.00
38	B2g	771	772	0.00
39	B2g	575	576	0.00
40	B2g	506	507	0.00
41	B2g	260	260	0.00
42	B2u	3099	3104	89.06
43	B2u	3091	3096	17.10
44	B2u	1588	1591	3.37
45	B2u	1464	1466	2.45
46	B2u	1408	1410	1.59
47	B2u	1329	1331	5.46
48	B2u	1197	1199	0.15
49	B2u	1161	1162	13.72
50	B2u	1134	1136	0.52
51	B2u	953	954	0.03
52	B2u	538	539	2.16
53	B2u	350	350	1.46
54	B3g	3092	3097	0.00
55	B3g	3080	3085	0.00
56	B3g	1567	1569	0.00
57	B3g	1485	1488	0.00
58	B3g	1387	1389	0.00
59	B3g	1372	1375	0.00
60	B3g	1217	1219	0.00
61	B3g	1157	1159	0.00
62	B3g	1090	1092	0.00
63	B3g	726	727	0.00
64	B3g	494	495	0.00
65	B3g	449	450	0.00
66	B3u	958	959	0.74
67	B3u	855	856	51.64
68	B3u	744	745	3.92
69	B3u	728	729	35.84
70	B3u	493	493	0.66
71	B3u	213	213	5.95
72	B3u	98	98	0.35

Unscaled Zero Point Vibrational Energy (zpe) 44137.8 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 44208.4 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/cc-pVDZ

A	B	C
0.03313	0.01818	0.01174

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

Geometric Data calculated at BLYP/cc-pVDZ

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	1.248	1.442
C4	0.000	-1.248	1.442
C5	0.000	-1.248	-1.442
C6	0.000	1.248	-1.442
C7	0.000	1.221	2.859
C8	0.000	-1.221	2.859
C9	0.000	-1.221	-2.859
C10	0.000	1.221	-2.859
C11	0.000	2.483	0.688
C12	0.000	-2.483	0.688
C13	0.000	-2.483	-0.688
C14	0.000	2.483	-0.688
C15	0.000	0.000	3.555
C16	0.000	0.000	-3.555
H17	0.000	3.433	1.243
H18	0.000	-3.433	1.243
H19	0.000	-3.433	-1.243
H20	0.000	3.433	-1.243
H21	0.000	2.172	3.412
H22	0.000	-2.172	3.412
H23	0.000	-2.172	-3.412
H24	0.000	2.172	-3.412
H25	0.000	0.000	4.655
H26	0.000	0.000	-4.655

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		1.4363	1.4429	1.4429	2.4946	2.4946	2.4646	2.4646	3.7798	3.7798	2.4829	2.4829	2.8534	2.8534	2.8373	4.2736	3.4726	3.4726	3.9535	3.9535	3.4603	3.4603	4.6663	4.6663	3.9368	5.3731
C2	1.4363		2.4946	2.4946	1.4429	1.4429	3.7798	3.7798	2.4646	2.4646	2.8534	2.8534	2.4829	2.4829	4.2736	2.8373	3.9535	3.9535	3.4726	3.4726	4.6663	4.6663	3.4603	3.4603	5.3731	3.9368
C3	1.4429	2.4946		2.4970	3.8141	2.8831	1.4176	2.8475	4.9592	4.3006	1.4459	3.8064	4.2963	2.4617	2.4551	5.1506	2.1931	4.6853	5.3964	3.4611	2.1760	3.9474	5.9377	4.9405	3.4474	6.2230
C4	1.4429	2.4946	2.4970		2.8831	3.8141	2.8475	1.4176	4.3006	4.9592	3.8064	1.4459	2.4617	4.2963	2.4551	5.1506	4.6853	2.1931	3.4611	5.3964	3.9474	2.1760	4.9405	5.9377	3.4474	6.2230
C5	2.4946	1.4429	3.8141	2.8831		2.4970	4.9592	4.3006	1.4176	2.8475	4.2963	2.4617	1.4459	3.8064	5.1506	2.4551	5.3964	3.4611	2.1931	4.6853	5.9377	4.9405	2.1760	3.9474	6.2230	3.4474
C6	2.4946	1.4429	2.8831	3.8141	2.4970		4.3006	4.9592	2.8475	1.4176	2.4617	4.2963	3.8064	1.4459	5.1506	2.4551	3.4611	5.3964	4.6853	2.1931	4.9405	5.9377	3.9474	2.1760	6.2230	3.4474
C7	2.4646	3.7798	1.4176	2.8475	4.9592	4.3006		2.4424	6.2177	5.7179	2.5105	4.2930	5.1286	3.7649	1.4059	6.5296	2.7388	4.9263	6.2037	4.6603	1.0999	3.4380	7.1300	6.3425	2.1718	7.6125
C8	2.4646	3.7798	2.8475	1.4176	4.3006	4.9592	2.4424		5.7179	6.2177	4.2930	2.5105	3.7649	5.1286	1.4059	6.5296	4.9263	2.7388	4.6603	6.2037	3.4380	1.0999	6.3425	7.1300	2.1718	7.6125
C9	3.7798	2.4646	4.9592	4.3006	1.4176	2.8475	6.2177	5.7179		2.4424	5.1286	3.7649	2.5105	4.2930	6.5296	1.4059	6.2037	4.6603	2.7388	4.9263	7.1300	6.3425	1.0999	3.4380	7.6125	2.1718
C10	3.7798	2.4646	4.3006	4.9592	2.8475	1.4176	5.7179	6.2177	2.4424		3.7649	5.1286	4.2930	2.5105	6.5296	1.4059	4.6603	6.2037	4.9263	2.7388	6.3425	7.1300	3.4380	1.0999	7.6125	2.1718
C11	2.4829	2.8534	1.4459	3.8064	4.2963	2.4617	2.5105	4.2930	5.1286	3.7649		4.9654	5.1527	1.3767	3.7926	4.9167	1.1002	5.9413	6.2227	2.1526	2.7411	5.3930	6.2031	4.1120	4.6795	5.8919
C12	2.4829	2.8534	3.8064	1.4459	2.4617	4.2963	4.2930	2.5105	3.7649	5.1286	4.9654		1.3767	5.1527	3.7926	4.9167	5.9413	1.1002	2.1526	6.2227	5.3930	2.7411	4.1120	6.2031	4.6795	5.8919
C13	2.8534	2.4829	4.2963	2.4617	1.4459	3.8064	5.1286	3.7649	2.5105	4.2930	5.1527	1.3767		4.9654	4.9167	3.7926	6.2227	2.1526	1.1002	5.9413	6.2031	4.1120	2.7411	5.3930	5.8919	4.6795
C14	2.8534	2.4829	2.4617	4.2963	3.8064	1.4459	3.7649	5.1286	4.2930	2.5105	1.3767	5.1527	4.9654		4.9167	3.7926	2.1526	6.2227	5.9413	1.1002	4.1120	6.2031	5.3930	2.7411	5.8919	4.6795
C15	2.8373	4.2736	2.4551	2.4551	5.1506	5.1506	1.4059	1.4059	6.5296	6.5296	3.7926	3.7926	4.9167	4.9167		7.1109	4.1388	4.1388	5.9001	5.9001	2.1768	2.1768	7.2980	7.2980	1.0995	8.2104
C16	4.2736	2.8373	5.1506	5.1506	2.4551	2.4551	6.5296	6.5296	1.4059	1.4059	4.9167	4.9167	3.7926	3.7926	7.1109		5.9001	5.9001	4.1388	4.1388	7.2980	7.2980	2.1768	2.1768	8.2104	1.0995
H17	3.4726	3.9535	2.1931	4.6853	5.3964	3.4611	2.7388	4.9263	6.2037	4.6603	1.1002	5.9413	6.2227	2.1526	4.1388	5.9001		6.8653	7.3017	2.4865	2.5083	6.0096	7.2858	4.8228	4.8397	6.8244
H18	3.4726	3.9535	4.6853	2.1931	3.4611	5.3964	4.9263	2.7388	4.6603	6.2037	5.9413	1.1002	2.1526	6.2227	4.1388	5.9001	6.8653		2.4865	7.3017	6.0096	2.5083	4.8228	7.2858	4.8397	6.8244
H19	3.9535	3.4726	5.3964	3.4611	2.1931	4.6853	6.2037	4.6603	2.7388	4.9263	6.2227	2.1526	1.1002	5.9413	5.9001	4.1388	7.3017	2.4865		6.8653	7.2858	4.8228	2.5083	6.0096	6.8244	4.8397
H20	3.9535	3.4726	3.4611	5.3964	4.6853	2.1931	4.6603	6.2037	4.9263	2.7388	2.1526	6.2227	5.9413	1.1002	5.9001	4.1388	2.4865	7.3017	6.8653		4.8228	7.2858	6.0096	2.5083	6.8244	4.8397
H21	3.4603	4.6663	2.1760	3.9474	5.9377	4.9405	1.0999	3.4380	7.1300	6.3425	2.7411	5.3930	6.2031	4.1120	2.1768	7.2980	2.5083	6.0096	7.2858	4.8228		4.3441	8.0891	6.8237	2.5026	8.3541
H22	3.4603	4.6663	3.9474	2.1760	4.9405	5.9377	3.4380	1.0999	6.3425	7.1300	5.3930	2.7411	4.1120	6.2031	2.1768	7.2980	6.0096	2.5083	4.8228	7.2858	4.3441		6.8237	8.0891	2.5026	8.3541
H23	4.6663	3.4603	5.9377	4.9405	2.1760	3.9474	7.1300	6.3425	1.0999	3.4380	6.2031	4.1120	2.7411	5.3930	7.2980	2.1768	7.2858	4.8228	2.5083	6.0096	8.0891	6.8237		4.3441	8.3541	2.5026
H24	4.6663	3.4603	4.9405	5.9377	3.9474	2.1760	6.3425	7.1300	3.4380	1.0999	4.1120	6.2031	5.3930	2.7411	7.2980	2.1768	4.8228	7.2858	6.0096	2.5083	6.8237	8.0891	4.3441		8.3541	2.5026
H25	3.9368	5.3731	3.4474	3.4474	6.2230	6.2230	2.1718	2.1718	7.6125	7.6125	4.6795	4.6795	5.8919	5.8919	1.0995	8.2104	4.8397	4.8397	6.8244	6.8244	2.5026	2.5026	8.3541	8.3541		9.3099
H26	5.3731	3.9368	6.2230	6.2230	3.4474	3.4474	7.6125	7.6125	2.1718	2.1718	5.8919	5.8919	4.6795	4.6795	8.2104	1.0995	6.8244	6.8244	4.8397	4.8397	8.3541	8.3541	2.5026	2.5026	9.3099

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.090		C1	C2	C6	120.090
C1	C3	C7	118.986		C1	C3	C11	118.515
C1	C4	C8	118.986		C1	C4	C12	118.515
C2	C1	C3	120.090		C2	C1	C4	120.090
C2	C5	C9	118.986		C2	C5	C13	118.515
C2	C6	C10	118.986		C2	C6	C14	118.515
C3	C1	C4	119.820		C3	C7	C15	120.802
C3	C7	H21	119.073		C3	C11	C14	121.395
C3	C11	H17	118.314		C4	C8	C15	120.802
C4	C8	H22	119.073		C4	C12	C13	121.395
C4	C12	H18	118.314		C5	C2	C6	119.820
C5	C9	C16	120.802		C5	C9	H23	119.073
C5	C13	C12	121.395		C5	C13	H19	118.314
C6	C10	C16	120.802		C6	C10	H24	119.073
C6	C14	C11	121.395		C6	C14	H20	118.314
C7	C3	C11	122.498		C7	C15	C8	120.603
C7	C15	H25	119.699		C8	C4	C12	122.498
C8	C15	H25	119.699		C9	C5	C13	122.498
C9	C16	C10	120.603		C9	C16	H26	119.699
C10	C6	C14	122.498		C10	C16	H26	119.699
C11	C14	H20	120.291		C12	C13	H19	120.291
C13	C12	H18	120.291		C14	C11	H17	120.291
C15	C7	H21	120.125		C15	C8	H22	120.125
C16	C9	H23	120.125		C16	C10	H24	120.125

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.079
2	C	0.079
3	C	0.042
4	C	0.042
5	C	0.042
6	C	0.042
7	C	0.016
8	C	0.016
9	C	0.016
10	C	0.016
11	C	0.033
12	C	0.033
13	C	0.033
14	C	0.033
15	C	0.088
16	C	0.088
17	H	-0.073
18	H	-0.073
19	H	-0.073
20	H	-0.073
21	H	-0.074
22	H	-0.074
23	H	-0.074
24	H	-0.074
25	H	-0.056
26	H	-0.056

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -97.486 0.000 0.000 y 0.000 -82.009 0.000 z 0.000 0.000 -81.699

Traceless   x y z x -15.633 0.000 0.000 y 0.000 7.584 0.000 z 0.000 0.000 8.049

Polar 3z2-r2 16.098 x2-y2 -15.478 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	8.263	0.000	0.000
y	0.000	31.080	0.000
z	0.000	0.000	43.415

<r²> (average value of r²) Ų

<r2>	852.893
(<r2>)1/2	29.204