CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2H	¹A_g

Energy calculated at CCD/6-311G**

	hartrees
Energy at 0K	-614.076609
Energy at 298.15K
HF Energy	-611.882504
Nuclear repulsion energy	964.495912

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 CCD/6-311G**

Rotational Constants (cm^-1) from geometry optimized at CCD/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/6-311G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.718
C2	0.000	-0.718
C3	1.232	1.430
C4	-1.232	1.430
C5	-1.232	-1.430
C6	1.232	-1.430
C7	1.212	2.834
C8	-1.212	2.834
C9	-1.212	-2.834
C10	1.212	-2.834
C11	2.471	0.679
C12	-2.471	0.679
C13	-2.471	-0.679
C14	2.471	-0.679
C15	0.000	3.527
C16	0.000	-3.527
H17	3.407	1.232
H18	-3.407	1.232
H19	-3.407	-1.232
H20	3.407	-1.232
H21	2.153	3.378
H22	-2.153	3.378
H23	-2.153	-3.378
H24	2.153	-3.378
H25	0.000	4.614
H26	0.000	-4.614

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		1.4369	1.4227	1.4227	2.4768	2.4768	2.4377	2.4377	3.7532	3.7532	2.4713	2.4713	2.8387	2.8387	2.8090	4.2459	3.4459	3.4459	3.9262	3.9262	3.4218	3.4218	4.6277	4.6277	3.8957	5.3325
C2	1.4369		2.4768	2.4768	1.4227	1.4227	3.7532	3.7532	2.4377	2.4377	2.8387	2.8387	2.4713	2.4713	4.2459	2.8090	3.9262	3.9262	3.4459	3.4459	4.6277	4.6277	3.4218	3.4218	5.3325	3.8957
C3	1.4227	2.4768		2.4635	3.7753	2.8608	1.4036	2.8177	4.9146	4.2642	1.4493	3.7782	4.2614	2.4464	2.4321	5.1085	2.1847	4.6434	5.3489	3.4383	2.1545	3.9051	5.8802	4.8958	3.4137	6.1687
C4	1.4227	2.4768	2.4635		2.8608	3.7753	2.8177	1.4036	4.2642	4.9146	3.7782	1.4493	2.4464	4.2614	2.4321	5.1085	4.6434	2.1847	3.4383	5.3489	3.9051	2.1545	4.8958	5.8802	3.4137	6.1687
C5	2.4768	1.4227	3.7753	2.8608		2.4635	4.9146	4.2642	1.4036	2.8177	4.2614	2.4464	1.4493	3.7782	5.1085	2.4321	5.3489	3.4383	2.1847	4.6434	5.8802	4.8958	2.1545	3.9051	6.1687	3.4137
C6	2.4768	1.4227	2.8608	3.7753	2.4635		4.2642	4.9146	2.8177	1.4036	2.4464	4.2614	3.7782	1.4493	5.1085	2.4321	3.4383	5.3489	4.6434	2.1847	4.8958	5.8802	3.9051	2.1545	6.1687	3.4137
C7	2.4377	3.7532	1.4036	2.8177	4.9146	4.2642		2.4230	6.1638	5.6676	2.4959	4.2666	5.0892	3.7317	1.3960	6.4756	2.7181	4.8888	6.1535	4.6209	1.0875	3.4083	7.0644	6.2827	2.1534	7.5458
C8	2.4377	3.7532	2.8177	1.4036	4.2642	4.9146	2.4230		5.6676	6.1638	4.2666	2.4959	3.7317	5.0892	1.3960	6.4756	4.8888	2.7181	4.6209	6.1535	3.4083	1.0875	6.2827	7.0644	2.1534	7.5458
C9	3.7532	2.4377	4.9146	4.2642	1.4036	2.8177	6.1638	5.6676		2.4230	5.0892	3.7317	2.4959	4.2666	6.4756	1.3960	6.1535	4.6209	2.7181	4.8888	7.0644	6.2827	1.0875	3.4083	7.5458	2.1534
C10	3.7532	2.4377	4.2642	4.9146	2.8177	1.4036	5.6676	6.1638	2.4230		3.7317	5.0892	4.2666	2.4959	6.4756	1.3960	4.6209	6.1535	4.8888	2.7181	6.2827	7.0644	3.4083	1.0875	7.5458	2.1534
C11	2.4713	2.8387	1.4493	3.7782	4.2614	2.4464	2.4959	4.2666	5.0892	3.7317		4.9419	5.1251	1.3579	3.7709	4.8785	1.0876	5.9044	6.1812	2.1281	2.7177	5.3541	6.1514	4.0693	4.6466	5.8414
C12	2.4713	2.8387	3.7782	1.4493	2.4464	4.2614	4.2666	2.4959	3.7317	5.0892	4.9419		1.3579	5.1251	3.7709	4.8785	5.9044	1.0876	2.1281	6.1812	5.3541	2.7177	4.0693	6.1514	4.6466	5.8414
C13	2.8387	2.4713	4.2614	2.4464	1.4493	3.7782	5.0892	3.7317	2.4959	4.2666	5.1251	1.3579		4.9419	4.8785	3.7709	6.1812	2.1281	1.0876	5.9044	6.1514	4.0693	2.7177	5.3541	5.8414	4.6466
C14	2.8387	2.4713	2.4464	4.2614	3.7782	1.4493	3.7317	5.0892	4.2666	2.4959	1.3579	5.1251	4.9419		4.8785	3.7709	2.1281	6.1812	5.9044	1.0876	4.0693	6.1514	5.3541	2.7177	5.8414	4.6466
C15	2.8090	4.2459	2.4321	2.4321	5.1085	5.1085	1.3960	1.3960	6.4756	6.4756	3.7709	3.7709	4.8785	4.8785		7.0549	4.1085	4.1085	5.8535	5.8535	2.1583	2.1583	7.2333	7.2333	1.0867	8.1416
C16	4.2459	2.8090	5.1085	5.1085	2.4321	2.4321	6.4756	6.4756	1.3960	1.3960	4.8785	4.8785	3.7709	3.7709	7.0549		5.8535	5.8535	4.1085	4.1085	7.2333	7.2333	2.1583	2.1583	8.1416	1.0867
H17	3.4459	3.9262	2.1847	4.6434	5.3489	3.4383	2.7181	4.8888	6.1535	4.6209	1.0876	5.9044	6.1812	2.1281	4.1085	5.8535		6.8149	7.2467	2.4640	2.4857	5.9602	7.2229	4.7776	4.8010	6.7667
H18	3.4459	3.9262	4.6434	2.1847	3.4383	5.3489	4.8888	2.7181	4.6209	6.1535	5.9044	1.0876	2.1281	6.1812	4.1085	5.8535	6.8149		2.4640	7.2467	5.9602	2.4857	4.7776	7.2229	4.8010	6.7667
H19	3.9262	3.4459	5.3489	3.4383	2.1847	4.6434	6.1535	4.6209	2.7181	4.8888	6.1812	2.1281	1.0876	5.9044	5.8535	4.1085	7.2467	2.4640		6.8149	7.2229	4.7776	2.4857	5.9602	6.7667	4.8010
H20	3.9262	3.4459	3.4383	5.3489	4.6434	2.1847	4.6209	6.1535	4.8888	2.7181	2.1281	6.1812	5.9044	1.0876	5.8535	4.1085	2.4640	7.2467	6.8149		4.7776	7.2229	5.9602	2.4857	6.7667	4.8010
H21	3.4218	4.6277	2.1545	3.9051	5.8802	4.8958	1.0875	3.4083	7.0644	6.2827	2.7177	5.3541	6.1514	4.0693	2.1583	7.2333	2.4857	5.9602	7.2229	4.7776		4.3061	8.0115	6.7559	2.4827	8.2770
H22	3.4218	4.6277	3.9051	2.1545	4.8958	5.8802	3.4083	1.0875	6.2827	7.0644	5.3541	2.7177	4.0693	6.1514	2.1583	7.2333	5.9602	2.4857	4.7776	7.2229	4.3061		6.7559	8.0115	2.4827	8.2770
H23	4.6277	3.4218	5.8802	4.8958	2.1545	3.9051	7.0644	6.2827	1.0875	3.4083	6.1514	4.0693	2.7177	5.3541	7.2333	2.1583	7.2229	4.7776	2.4857	5.9602	8.0115	6.7559		4.3061	8.2770	2.4827
H24	4.6277	3.4218	4.8958	5.8802	3.9051	2.1545	6.2827	7.0644	3.4083	1.0875	4.0693	6.1514	5.3541	2.7177	7.2333	2.1583	4.7776	7.2229	5.9602	2.4857	6.7559	8.0115	4.3061		8.2770	2.4827
H25	3.8957	5.3325	3.4137	3.4137	6.1687	6.1687	2.1534	2.1534	7.5458	7.5458	4.6466	4.6466	5.8414	5.8414	1.0867	8.1416	4.8010	4.8010	6.7667	6.7667	2.4827	2.4827	8.2770	8.2770		9.2282
H26	5.3325	3.8957	6.1687	6.1687	3.4137	3.4137	7.5458	7.5458	2.1534	2.1534	5.8414	5.8414	4.6466	4.6466	8.1416	1.0867	6.7667	6.7667	4.8010	4.8010	8.2770	8.2770	2.4827	2.4827	9.2282

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.028	C1	C2	C6	120.028
C1	C3	C7	119.202	C1	C3	C11	118.740
C1	C4	C8	119.202	C1	C4	C12	118.740
C2	C1	C3	120.028	C2	C1	C4	120.028
C2	C5	C9	119.202	C2	C5	C13	118.740
C2	C6	C10	119.202	C2	C6	C14	118.740
C3	C1	C4	119.945	C3	C7	C15	120.618
C3	C7	H21	119.199	C3	C11	C14	121.232
C3	C11	H17	118.203	C4	C8	C15	120.618
C4	C8	H22	119.199	C4	C12	C13	121.232
C4	C12	H18	118.203	C5	C2	C6	119.945
C5	C9	C16	120.618	C5	C9	H23	119.199
C5	C13	C12	121.232	C5	C13	H19	118.203
C6	C10	C16	120.618	C6	C10	H24	119.199
C6	C14	C11	121.232	C6	C14	H20	118.203
C7	C3	C11	122.058	C7	C15	C8	120.414
C7	C15	H25	119.793	C8	C4	C12	122.058
C8	C15	H25	119.793	C9	C5	C13	122.058
C9	C16	C10	120.414	C9	C16	H26	119.793
C10	C6	C14	122.058	C10	C16	H26	119.793
C11	C14	H20	120.565	C12	C13	H19	120.565
C13	C12	H18	120.565	C14	C11	H17	120.565
C15	C7	H21	120.183	C15	C8	H22	120.183
C16	C9	H23	120.183	C16	C10	H24	120.183

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: CCD/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C16H10 (Pyrene)

using model chemistry: CCD/6-311G**

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)