All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-604.325325
Energy at 298.15K	-604.336033
HF Energy	-604.325325
Nuclear repulsion energy	967.981959

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 HF/STO-3G

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	3740	3053	0.00
2	Ag	3736	3050	0.00
3	Ag	3713	3032	0.00
4	Ag	1987	1622	0.00
5	Ag	1890	1543	0.00
6	Ag	1664	1359	0.00
7	Ag	1539	1257	0.00
8	Ag	1435	1171	0.00
9	Ag	1346	1099	0.00
10	Ag	1256	1026	0.00
11	Ag	919	751	0.00
12	Ag	669	546	0.00
13	Ag	457	373	0.00
14	Au	1203	982	0.00
15	Au	1108	905	0.00
16	Au	802	655	0.00
17	Au	453	370	0.00
18	Au	174	142	0.00
19	B1g	1113	909	0.00
20	B1g	972	794	0.00
21	B1g	609	497	0.00
22	B1g	286	233	0.00
23	B1u	3739	3053	19.94
24	B1u	3713	3032	8.84
25	B1u	3708	3027	61.69
26	B1u	1926	1573	8.87
27	B1u	1719	1403	14.81
28	B1u	1699	1387	16.35
29	B1u	1456	1189	0.43
30	B1u	1281	1046	1.30
31	B1u	1161	948	0.73
32	B1u	945	772	4.63
33	B1u	790	645	3.96
34	B1u	568	464	0.24
35	B2g	1204	983	0.00
36	B2g	1190	972	0.00
37	B2g	1000	816	0.00
38	B2g	944	770	0.00
39	B2g	682	557	0.00
40	B2g	594	485	0.00
41	B2g	296	242	0.00
42	B2u	3736	3050	0.45
43	B2u	3727	3043	10.54
44	B2u	1962	1602	5.41
45	B2u	1809	1477	2.65
46	B2u	1712	1398	10.70
47	B2u	1445	1180	0.01
48	B2u	1400	1143	2.69
49	B2u	1375	1122	0.89
50	B2u	1149	938	6.42
51	B2u	1040	849	1.38
52	B2u	611	499	3.24
53	B2u	397	324	0.21
54	B3g	3727	3043	0.00
55	B3g	3710	3029	0.00
56	B3g	1921	1569	0.00
57	B3g	1795	1465	0.00
58	B3g	1658	1353	0.00
59	B3g	1470	1200	0.00
60	B3g	1398	1142	0.00
61	B3g	1356	1107	0.00
62	B3g	1259	1028	0.00
63	B3g	842	688	0.00
64	B3g	565	461	0.00
65	B3g	516	421	0.00
66	B3u	1190	972	0.52
67	B3u	1011	826	36.55
68	B3u	909	742	3.48
69	B3u	849	693	6.78
70	B3u	569	465	0.57
71	B3u	247	201	2.06
72	B3u	109	89	0.12

Unscaled Zero Point Vibrational Energy (zpe) 52572.3 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 42925.3 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 HF/STO-3G

A	B	C
0.03376	0.01863	0.01200

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

Geometric Data calculated at HF/STO-3G

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.723
C2	0.000	0.000	-0.723
C3	0.000	1.224	1.430
C4	0.000	-1.224	1.430
C5	0.000	-1.224	-1.430
C6	0.000	1.224	-1.430
C7	0.000	1.203	2.824
C8	0.000	-1.203	2.824
C9	0.000	-1.203	-2.824
C10	0.000	1.203	-2.824
C11	0.000	2.471	0.666
C12	0.000	-2.471	0.666
C13	0.000	-2.471	-0.666
C14	0.000	2.471	-0.666
C15	0.000	0.000	3.511
C16	0.000	0.000	-3.511
H17	0.000	3.400	1.222
H18	0.000	-3.400	1.222
H19	0.000	-3.400	-1.222
H20	0.000	3.400	-1.222
H21	0.000	2.138	3.370
H22	0.000	-2.138	3.370
H23	0.000	-2.138	-3.370
H24	0.000	2.138	-3.370
H25	0.000	0.000	4.594
H26	0.000	0.000	-4.594

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		1.4459	1.4130	1.4130	2.4762	2.4762	2.4212	2.4212	3.7456	3.7456	2.4712	2.4712	2.8344	2.8344	2.7883	4.2342	3.4362	3.4362	3.9170	3.9170	3.4023	3.4023	4.6174	4.6174	3.8710	5.3169
C2	1.4459		2.4762	2.4762	1.4130	1.4130	3.7456	3.7456	2.4212	2.4212	2.8344	2.8344	2.4712	2.4712	4.2342	2.7883	3.9170	3.9170	3.4362	3.4362	4.6174	4.6174	3.4023	3.4023	5.3169	3.8710
C3	1.4130	2.4762		2.4471	3.7637	2.8596	1.3945	2.7986	4.8973	4.2540	1.4621	3.7721	4.2474	2.4390	2.4144	5.0903	2.1861	4.6279	5.3300	3.4308	2.1446	3.8811	5.8596	4.8858	3.3925	6.1467
C4	1.4130	2.4762	2.4471		2.8596	3.7637	2.7986	1.3945	4.2540	4.8973	3.7721	1.4621	2.4390	4.2474	2.4144	5.0903	4.6279	2.1861	3.4308	5.3300	3.8811	2.1446	4.8858	5.8596	3.3925	6.1467
C5	2.4762	1.4130	3.7637	2.8596		2.4471	4.8973	4.2540	1.3945	2.7986	4.2474	2.4390	1.4621	3.7721	5.0903	2.4144	5.3300	3.4308	2.1861	4.6279	5.8596	4.8858	2.1446	3.8811	6.1467	3.3925
C6	2.4762	1.4130	2.8596	3.7637	2.4471		4.2540	4.8973	2.7986	1.3945	2.4390	4.2474	3.7721	1.4621	5.0903	2.4144	3.4308	5.3300	4.6279	2.1861	4.8858	5.8596	3.8811	2.1446	6.1467	3.3925
C7	2.4212	3.7456	1.3945	2.7986	4.8973	4.2540		2.4058	6.1394	5.6483	2.5026	4.2603	5.0674	3.7136	1.3853	6.4486	2.7188	4.8734	6.1286	4.6045	1.0825	3.3851	7.0374	6.2640	2.1399	7.5150
C8	2.4212	3.7456	2.7986	1.3945	4.2540	4.8973	2.4058		5.6483	6.1394	4.2603	2.5026	3.7136	5.0674	1.3853	6.4486	4.8734	2.7188	4.6045	6.1286	3.3851	1.0825	6.2640	7.0374	2.1399	7.5150
C9	3.7456	2.4212	4.8973	4.2540	1.3945	2.7986	6.1394	5.6483		2.4058	5.0674	3.7136	2.5026	4.2603	6.4486	1.3853	6.1286	4.6045	2.7188	4.8734	7.0374	6.2640	1.0825	3.3851	7.5150	2.1399
C10	3.7456	2.4212	4.2540	4.8973	2.7986	1.3945	5.6483	6.1394	2.4058		3.7136	5.0674	4.2603	2.5026	6.4486	1.3853	4.6045	6.1286	4.8734	2.7188	6.2640	7.0374	3.3851	1.0825	7.5150	2.1399
C11	2.4712	2.8344	1.4621	3.7721	4.2474	2.4390	2.5026	4.2603	5.0674	3.7136		4.9411	5.1177	1.3327	3.7679	4.8535	1.0829	5.8966	6.1667	2.1050	2.7237	5.3429	6.1260	4.0497	4.6400	5.8116
C12	2.4712	2.8344	3.7721	1.4621	2.4390	4.2474	4.2603	2.5026	3.7136	5.0674	4.9411		1.3327	5.1177	3.7679	4.8535	5.8966	1.0829	2.1050	6.1667	5.3429	2.7237	4.0497	6.1260	4.6400	5.8116
C13	2.8344	2.4712	4.2474	2.4390	1.4621	3.7721	5.0674	3.7136	2.5026	4.2603	5.1177	1.3327		4.9411	4.8535	3.7679	6.1667	2.1050	1.0829	5.8966	6.1260	4.0497	2.7237	5.3429	5.8116	4.6400
C14	2.8344	2.4712	2.4390	4.2474	3.7721	1.4621	3.7136	5.0674	4.2603	2.5026	1.3327	5.1177	4.9411		4.8535	3.7679	2.1050	6.1667	5.8966	1.0829	4.0497	6.1260	5.3429	2.7237	5.8116	4.6400
C15	2.7883	4.2342	2.4144	2.4144	5.0903	5.0903	1.3853	1.3853	6.4486	6.4486	3.7679	3.7679	4.8535	4.8535		7.0225	4.0984	4.0984	5.8280	5.8280	2.1426	2.1426	7.2054	7.2054	1.0827	8.1052
C16	4.2342	2.7883	5.0903	5.0903	2.4144	2.4144	6.4486	6.4486	1.3853	1.3853	4.8535	4.8535	3.7679	3.7679	7.0225		5.8280	5.8280	4.0984	4.0984	7.2054	7.2054	2.1426	2.1426	8.1052	1.0827
H17	3.4362	3.9170	2.1861	4.6279	5.3300	3.4308	2.7188	4.8734	6.1286	4.6045	1.0829	5.8966	6.1667	2.1050	4.0984	5.8280		6.7995	7.2257	2.4449	2.4905	5.9394	7.1940	4.7623	4.7880	6.7371
H18	3.4362	3.9170	4.6279	2.1861	3.4308	5.3300	4.8734	2.7188	4.6045	6.1286	5.8966	1.0829	2.1050	6.1667	4.0984	5.8280	6.7995		2.4449	7.2257	5.9394	2.4905	4.7623	7.1940	4.7880	6.7371
H19	3.9170	3.4362	5.3300	3.4308	2.1861	4.6279	6.1286	4.6045	2.7188	4.8734	6.1667	2.1050	1.0829	5.8966	5.8280	4.0984	7.2257	2.4449		6.7995	7.1940	4.7623	2.4905	5.9394	6.7371	4.7880
H20	3.9170	3.4362	3.4308	5.3300	4.6279	2.1861	4.6045	6.1286	4.8734	2.7188	2.1050	6.1667	5.8966	1.0829	5.8280	4.0984	2.4449	7.2257	6.7995		4.7623	7.1940	5.9394	2.4905	6.7371	4.7880
H21	3.4023	4.6174	2.1446	3.8811	5.8596	4.8858	1.0825	3.3851	7.0374	6.2640	2.7237	5.3429	6.1260	4.0497	2.1426	7.2054	2.4905	5.9394	7.1940	4.7623		4.2759	7.9814	6.7394	2.4637	8.2456
H22	3.4023	4.6174	3.8811	2.1446	4.8858	5.8596	3.3851	1.0825	6.2640	7.0374	5.3429	2.7237	4.0497	6.1260	2.1426	7.2054	5.9394	2.4905	4.7623	7.1940	4.2759		6.7394	7.9814	2.4637	8.2456
H23	4.6174	3.4023	5.8596	4.8858	2.1446	3.8811	7.0374	6.2640	1.0825	3.3851	6.1260	4.0497	2.7237	5.3429	7.2054	2.1426	7.1940	4.7623	2.4905	5.9394	7.9814	6.7394		4.2759	8.2456	2.4637
H24	4.6174	3.4023	4.8858	5.8596	3.8811	2.1446	6.2640	7.0374	3.3851	1.0825	4.0497	6.1260	5.3429	2.7237	7.2054	2.1426	4.7623	7.1940	5.9394	2.4905	6.7394	7.9814	4.2759		8.2456	2.4637
H25	3.8710	5.3169	3.3925	3.3925	6.1467	6.1467	2.1399	2.1399	7.5150	7.5150	4.6400	4.6400	5.8116	5.8116	1.0827	8.1052	4.7880	4.7880	6.7371	6.7371	2.4637	2.4637	8.2456	8.2456		9.1879
H26	5.3169	3.8710	6.1467	6.1467	3.3925	3.3925	7.5150	7.5150	2.1399	2.1399	5.8116	5.8116	4.6400	4.6400	8.1052	1.0827	6.7371	6.7371	4.7880	4.7880	8.2456	8.2456	2.4637	2.4637	9.1879

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.015		C1	C2	C6	120.015
C1	C3	C7	119.167		C1	C3	C11	118.510
C1	C4	C8	119.167		C1	C4	C12	118.510
C2	C1	C3	120.015		C2	C1	C4	120.015
C2	C5	C9	119.167		C2	C5	C13	118.510
C2	C6	C10	119.167		C2	C6	C14	118.510
C3	C1	C4	119.971		C3	C7	C15	120.582
C3	C7	H21	119.412		C3	C11	C14	121.475
C3	C11	H17	117.627		C4	C8	C15	120.582
C4	C8	H22	119.412		C4	C12	C13	121.475
C4	C12	H18	117.627		C5	C2	C6	119.971
C5	C9	C16	120.582		C5	C9	H23	119.412
C5	C13	C12	121.475		C5	C13	H19	117.627
C6	C10	C16	120.582		C6	C10	H24	119.412
C6	C14	C11	121.475		C6	C14	H20	117.627
C7	C3	C11	122.323		C7	C15	C8	120.531
C7	C15	H25	119.734		C8	C4	C12	122.323
C8	C15	H25	119.734		C9	C5	C13	122.323
C9	C16	C10	120.531		C9	C16	H26	119.734
C10	C6	C14	122.323		C10	C16	H26	119.734
C11	C14	H20	120.898		C12	C13	H19	120.898
C13	C12	H18	120.898		C14	C11	H17	120.898
C15	C7	H21	120.006		C15	C8	H22	120.006
C16	C9	H23	120.006		C16	C10	H24	120.006

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.001
2	C	-0.001
3	C	0.001
4	C	0.001
5	C	0.001
6	C	0.001
7	C	-0.064
8	C	-0.064
9	C	-0.064
10	C	-0.064
11	C	-0.063
12	C	-0.063
13	C	-0.063
14	C	-0.063
15	C	-0.064
16	C	-0.064
17	H	0.063
18	H	0.063
19	H	0.063
20	H	0.063
21	H	0.062
22	H	0.062
23	H	0.062
24	H	0.062
25	H	0.064
26	H	0.064

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -88.181 0.000 0.000 y 0.000 -78.773 0.000 z 0.000 0.000 -78.968

Traceless   x y z x -9.310 0.000 0.000 y 0.000 4.802 0.000 z 0.000 0.000 4.508

Polar 3z2-r2 9.017 x2-y2 -9.408 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	2.160	0.000	0.000
y	0.000	18.251	0.000
z	0.000	0.000	26.660

<r²> (average value of r²) Ų

<r2>	831.827
(<r2>)1/2	28.841