CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31+G**

	hartrees
Energy at 0K	-613.950424
Energy at 298.15K
HF Energy	-611.798015
Nuclear repulsion energy	964.377610

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 QCISD/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.719
C2	0.000	-0.719
C3	1.232	1.431
C4	-1.232	1.431
C5	-1.232	-1.431
C6	1.232	-1.431
C7	1.212	2.835
C8	-1.212	2.835
C9	-1.212	-2.835
C10	1.212	-2.835
C11	2.471	0.680
C12	-2.471	0.680
C13	-2.471	-0.680
C14	2.471	-0.680
C15	0.000	3.529
C16	0.000	-3.529
H17	3.406	1.229
H18	-3.406	1.229
H19	-3.406	-1.229
H20	3.406	-1.229
H21	2.150	3.379
H22	-2.150	3.379
H23	-2.150	-3.379
H24	2.150	-3.379
H25	0.000	4.612
H26	0.000	-4.612

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		1.4373	1.4232	1.4232	2.4776	2.4776	2.4390	2.4390	3.7547	3.7547	2.4711	2.4711	2.8392	2.8392	2.8101	4.2474	3.4438	3.4438	3.9235	3.9235	3.4209	3.4209	4.6279	4.6279	3.8933	5.3306
C2	1.4373		2.4776	2.4776	1.4232	1.4232	3.7547	3.7547	2.4390	2.4390	2.8392	2.8392	2.4711	2.4711	4.2474	2.8101	3.9235	3.9235	3.4438	3.4438	4.6279	4.6279	3.4209	3.4209	5.3306	3.8933
C3	1.4232	2.4776		2.4644	3.7766	2.8617	1.4043	2.8191	4.9166	4.2658	1.4483	3.7783	4.2624	2.4474	2.4330	5.1103	2.1828	4.6423	5.3467	3.4353	2.1540	3.9034	5.8804	4.8971	3.4114	6.1672
C4	1.4232	2.4776	2.4644		2.8617	3.7766	2.8191	1.4043	4.2658	4.9166	3.7783	1.4483	2.4474	4.2624	2.4330	5.1103	4.6423	2.1828	3.4353	5.3467	3.9034	2.1540	4.8971	5.8804	3.4114	6.1672
C5	2.4776	1.4232	3.7766	2.8617		2.4644	4.9166	4.2658	1.4043	2.8191	4.2624	2.4474	1.4483	3.7783	5.1103	2.4330	5.3467	3.4353	2.1828	4.6423	5.8804	4.8971	2.1540	3.9034	6.1672	3.4114
C6	2.4776	1.4232	2.8617	3.7766	2.4644		4.2658	4.9166	2.8191	1.4043	2.4474	4.2624	3.7783	1.4483	5.1103	2.4330	3.4353	5.3467	4.6423	2.1828	4.8971	5.8804	3.9034	2.1540	6.1672	3.4114
C7	2.4390	3.7547	1.4043	2.8191	4.9166	4.2658		2.4248	6.1666	5.6699	2.4954	4.2672	5.0912	3.7335	1.3968	6.4781	2.7181	4.8892	6.1519	4.6184	1.0843	3.4062	7.0657	6.2847	2.1512	7.5450
C8	2.4390	3.7547	2.8191	1.4043	4.2658	4.9166	2.4248		5.6699	6.1666	4.2672	2.4954	3.7335	5.0912	1.3968	6.4781	4.8892	2.7181	4.6184	6.1519	3.4062	1.0843	6.2847	7.0657	2.1512	7.5450
C9	3.7547	2.4390	4.9166	4.2658	1.4043	2.8191	6.1666	5.6699		2.4248	5.0912	3.7335	2.4954	4.2672	6.4781	1.3968	6.1519	4.6184	2.7181	4.8892	7.0657	6.2847	1.0843	3.4062	7.5450	2.1512
C10	3.7547	2.4390	4.2658	4.9166	2.8191	1.4043	5.6699	6.1666	2.4248		3.7335	5.0912	4.2672	2.4954	6.4781	1.3968	4.6184	6.1519	4.8892	2.7181	6.2847	7.0657	3.4062	1.0843	7.5450	2.1512
C11	2.4711	2.8392	1.4483	3.7783	4.2624	2.4474	2.4954	4.2672	5.0912	3.7335		4.9415	5.1253	1.3601	3.7709	4.8804	1.0844	5.9021	6.1789	2.1261	2.7184	5.3515	6.1507	4.0721	4.6438	5.8404
C12	2.4711	2.8392	3.7783	1.4483	2.4474	4.2624	4.2672	2.4954	3.7335	5.0912	4.9415		1.3601	5.1253	3.7709	4.8804	5.9021	1.0844	2.1261	6.1789	5.3515	2.7184	4.0721	6.1507	4.6438	5.8404
C13	2.8392	2.4711	4.2624	2.4474	1.4483	3.7783	5.0912	3.7335	2.4954	4.2672	5.1253	1.3601		4.9415	4.8804	3.7709	6.1789	2.1261	1.0844	5.9021	6.1507	4.0721	2.7184	5.3515	5.8404	4.6438
C14	2.8392	2.4711	2.4474	4.2624	3.7783	1.4483	3.7335	5.0912	4.2672	2.4954	1.3601	5.1253	4.9415		4.8804	3.7709	2.1261	6.1789	5.9021	1.0844	4.0721	6.1507	5.3515	2.7184	5.8404	4.6438
C15	2.8101	4.2474	2.4330	2.4330	5.1103	5.1103	1.3968	1.3968	6.4781	6.4781	3.7709	3.7709	4.8804	4.8804		7.0574	4.1092	4.1092	5.8514	5.8514	2.1552	2.1552	7.2350	7.2350	1.0833	8.1407
C16	4.2474	2.8101	5.1103	5.1103	2.4330	2.4330	6.4781	6.4781	1.3968	1.3968	4.8804	4.8804	3.7709	3.7709	7.0574		5.8514	5.8514	4.1092	4.1092	7.2350	7.2350	2.1552	2.1552	8.1407	1.0833
H17	3.4438	3.9235	2.1828	4.6423	5.3467	3.4353	2.7181	4.8892	6.1519	4.6184	1.0844	5.9021	6.1789	2.1261	4.1092	5.8514		6.8114	7.2416	2.4589	2.4898	5.9573	7.2186	4.7768	4.8000	6.7617
H18	3.4438	3.9235	4.6423	2.1828	3.4353	5.3467	4.8892	2.7181	4.6184	6.1519	5.9021	1.0844	2.1261	6.1789	4.1092	5.8514	6.8114		2.4589	7.2416	5.9573	2.4898	4.7768	7.2186	4.8000	6.7617
H19	3.9235	3.4438	5.3467	3.4353	2.1828	4.6423	6.1519	4.6184	2.7181	4.8892	6.1789	2.1261	1.0844	5.9021	5.8514	4.1092	7.2416	2.4589		6.8114	7.2186	4.7768	2.4898	5.9573	6.7617	4.8000
H20	3.9235	3.4438	3.4353	5.3467	4.6423	2.1828	4.6184	6.1519	4.8892	2.7181	2.1261	6.1789	5.9021	1.0844	5.8514	4.1092	2.4589	7.2416	6.8114		4.7768	7.2186	5.9573	2.4898	6.7617	4.8000
H21	3.4209	4.6279	2.1540	3.9034	5.8804	4.8971	1.0843	3.4062	7.0657	6.2847	2.7184	5.3515	6.1507	4.0721	2.1552	7.2350	2.4898	5.9573	7.2186	4.7768		4.3001	8.0108	6.7589	2.4783	8.2756
H22	3.4209	4.6279	3.9034	2.1540	4.8971	5.8804	3.4062	1.0843	6.2847	7.0657	5.3515	2.7184	4.0721	6.1507	2.1552	7.2350	5.9573	2.4898	4.7768	7.2186	4.3001		6.7589	8.0108	2.4783	8.2756
H23	4.6279	3.4209	5.8804	4.8971	2.1540	3.9034	7.0657	6.2847	1.0843	3.4062	6.1507	4.0721	2.7184	5.3515	7.2350	2.1552	7.2186	4.7768	2.4898	5.9573	8.0108	6.7589		4.3001	8.2756	2.4783
H24	4.6279	3.4209	4.8971	5.8804	3.9034	2.1540	6.2847	7.0657	3.4062	1.0843	4.0721	6.1507	5.3515	2.7184	7.2350	2.1552	4.7768	7.2186	5.9573	2.4898	6.7589	8.0108	4.3001		8.2756	2.4783
H25	3.8933	5.3306	3.4114	3.4114	6.1672	6.1672	2.1512	2.1512	7.5450	7.5450	4.6438	4.6438	5.8404	5.8404	1.0833	8.1407	4.8000	4.8000	6.7617	6.7617	2.4783	2.4783	8.2756	8.2756		9.2240
H26	5.3306	3.8933	6.1672	6.1672	3.4114	3.4114	7.5450	7.5450	2.1512	2.1512	5.8404	5.8404	4.6438	4.6438	8.1407	1.0833	6.7617	6.7617	4.8000	4.8000	8.2756	8.2756	2.4783	2.4783	9.2240

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.027	C1	C2	C6	120.027
C1	C3	C7	119.218	C1	C3	C11	118.750
C1	C4	C8	119.218	C1	C4	C12	118.750
C2	C1	C3	120.027	C2	C1	C4	120.027
C2	C5	C9	119.218	C2	C5	C13	118.750
C2	C6	C10	119.218	C2	C6	C14	118.750
C3	C1	C4	119.946	C3	C7	C15	120.589
C3	C7	H21	119.333	C3	C11	C14	121.223
C3	C11	H17	118.338	C4	C8	C15	120.589
C4	C8	H22	119.333	C4	C12	C13	121.223
C4	C12	H18	118.338	C5	C2	C6	119.946
C5	C9	C16	120.589	C5	C9	H23	119.333
C5	C13	C12	121.223	C5	C13	H19	118.338
C6	C10	C16	120.589	C6	C10	H24	119.333
C6	C14	C11	121.223	C6	C14	H20	118.338
C7	C3	C11	122.033	C7	C15	C8	120.441
C7	C15	H25	119.780	C8	C4	C12	122.033
C8	C15	H25	119.780	C9	C5	C13	122.033
C9	C16	C10	120.441	C9	C16	H26	119.780
C10	C6	C14	122.033	C10	C16	H26	119.780
C11	C14	H20	120.439	C12	C13	H19	120.439
C13	C12	H18	120.439	C14	C11	H17	120.439
C15	C7	H21	120.079	C15	C8	H22	120.079
C16	C9	H23	120.079	C16	C10	H24	120.079

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: QCISD/6-31+G**

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: QCISD/6-31+G**

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)