CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-615.133744
Energy at 298.15K
HF Energy	-615.133744
Nuclear repulsion energy	967.477366

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 HSEh1PBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**

A	B	C
0.03384	0.01859	0.01200

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.712
C2	0.000	-0.712
C3	1.233	1.425
C4	-1.233	1.425
C5	-1.233	-1.425
C6	1.233	-1.425
C7	1.208	2.826
C8	-1.208	2.826
C9	-1.208	-2.826
C10	1.208	-2.826
C11	2.458	0.680
C12	-2.458	0.680
C13	-2.458	-0.680
C14	2.458	-0.680
C15	0.000	3.516
C16	0.000	-3.516
H17	3.396	1.229
H18	-3.396	1.229
H19	-3.396	-1.229
H20	3.396	-1.229
H21	2.148	3.372
H22	-2.148	3.372
H23	-2.148	-3.372
H24	2.148	-3.372
H25	0.000	4.603
H26	0.000	-4.603

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		1.4230	1.4242	1.4242	2.4666	2.4666	2.4357	2.4357	3.7385	3.7385	2.4582	2.4582	2.8245	2.8245	2.8049	4.2279	3.4353	3.4353	3.9115	3.9115	3.4197	3.4197	4.6143	4.6143	3.8910	5.3141
C2	1.4230		2.4666	2.4666	1.4242	1.4242	3.7385	3.7385	2.4357	2.4357	2.8245	2.8245	2.4582	2.4582	4.2279	2.8049	3.9115	3.9115	3.4353	3.4353	4.6143	4.6143	3.4197	3.4197	5.3141	3.8910
C3	1.4242	2.4666		2.4652	3.7683	2.8501	1.4015	2.8146	4.9022	4.2514	1.4341	3.7650	4.2487	2.4357	2.4276	5.0929	2.1723	4.6329	5.3357	3.4243	2.1517	3.9016	5.8689	4.8838	3.4082	6.1523
C4	1.4242	2.4666	2.4652		2.8501	3.7683	2.8146	1.4015	4.2514	4.9022	3.7650	1.4341	2.4357	4.2487	2.4276	5.0929	4.6329	2.1723	3.4243	5.3357	3.9016	2.1517	4.8838	5.8689	3.4082	6.1523
C5	2.4666	1.4242	3.7683	2.8501		2.4652	4.9022	4.2514	1.4015	2.8146	4.2487	2.4357	1.4341	3.7650	5.0929	2.4276	5.3357	3.4243	2.1723	4.6329	5.8689	4.8838	2.1517	3.9016	6.1523	3.4082
C6	2.4666	1.4242	2.8501	3.7683	2.4652		4.2514	4.9022	2.8146	1.4015	2.4357	4.2487	3.7650	1.4341	5.0929	2.4276	3.4243	5.3357	4.6329	2.1723	4.8838	5.8689	3.9016	2.1517	6.1523	3.4082
C7	2.4357	3.7385	1.4015	2.8146	4.9022	4.2514		2.4167	6.1475	5.6526	2.4836	4.2483	5.0730	3.7223	1.3915	6.4568	2.7087	4.8736	6.1358	4.6079	1.0870	3.4008	7.0490	6.2693	2.1483	7.5265
C8	2.4357	3.7385	2.8146	1.4015	4.2514	4.9022	2.4167		5.6526	6.1475	4.2483	2.4836	3.7223	5.0730	1.3915	6.4568	4.8736	2.7087	4.6079	6.1358	3.4008	1.0870	6.2693	7.0490	2.1483	7.5265
C9	3.7385	2.4357	4.9022	4.2514	1.4015	2.8146	6.1475	5.6526		2.4167	5.0730	3.7223	2.4836	4.2483	6.4568	1.3915	6.1358	4.6079	2.7087	4.8736	7.0490	6.2693	1.0870	3.4008	7.5265	2.1483
C10	3.7385	2.4357	4.2514	4.9022	2.8146	1.4015	5.6526	6.1475	2.4167		3.7223	5.0730	4.2483	2.4836	6.4568	1.3915	4.6079	6.1358	4.8736	2.7087	6.2693	7.0490	3.4008	1.0870	7.5265	2.1483
C11	2.4582	2.8245	1.4341	3.7650	4.2487	2.4357	2.4836	4.2483	5.0730	3.7223		4.9159	5.1005	1.3600	3.7533	4.8633	1.0871	5.8798	6.1575	2.1272	2.7099	5.3354	6.1350	4.0639	4.6290	5.8264
C12	2.4582	2.8245	3.7650	1.4341	2.4357	4.2487	4.2483	2.4836	3.7223	5.0730	4.9159		1.3600	5.1005	3.7533	4.8633	5.8798	1.0871	2.1272	6.1575	5.3354	2.7099	4.0639	6.1350	4.6290	5.8264
C13	2.8245	2.4582	4.2487	2.4357	1.4341	3.7650	5.0730	3.7223	2.4836	4.2483	5.1005	1.3600		4.9159	4.8633	3.7533	6.1575	2.1272	1.0871	5.8798	6.1350	4.0639	2.7099	5.3354	5.8264	4.6290
C14	2.8245	2.4582	2.4357	4.2487	3.7650	1.4341	3.7223	5.0730	4.2483	2.4836	1.3600	5.1005	4.9159		4.8633	3.7533	2.1272	6.1575	5.8798	1.0871	4.0639	6.1350	5.3354	2.7099	5.8264	4.6290
C15	2.8049	4.2279	2.4276	2.4276	5.0929	5.0929	1.3915	1.3915	6.4568	6.4568	3.7533	3.7533	4.8633	4.8633		7.0328	4.0945	4.0945	5.8356	5.8356	2.1532	2.1532	7.2158	7.2158	1.0861	8.1190
C16	4.2279	2.8049	5.0929	5.0929	2.4276	2.4276	6.4568	6.4568	1.3915	1.3915	4.8633	4.8633	3.7533	3.7533	7.0328		5.8356	5.8356	4.0945	4.0945	7.2158	7.2158	2.1532	2.1532	8.1190	1.0861
H17	3.4353	3.9115	2.1723	4.6329	5.3357	3.4243	2.7087	4.8736	6.1358	4.6079	1.0871	5.8798	6.1575	2.1272	4.0945	5.8356		6.7922	7.2234	2.4584	2.4797	5.9442	7.2051	4.7675	4.7868	6.7485
H18	3.4353	3.9115	4.6329	2.1723	3.4243	5.3357	4.8736	2.7087	4.6079	6.1358	5.8798	1.0871	2.1272	6.1575	4.0945	5.8356	6.7922		2.4584	7.2234	5.9442	2.4797	4.7675	7.2051	4.7868	6.7485
H19	3.9115	3.4353	5.3357	3.4243	2.1723	4.6329	6.1358	4.6079	2.7087	4.8736	6.1575	2.1272	1.0871	5.8798	5.8356	4.0945	7.2234	2.4584		6.7922	7.2051	4.7675	2.4797	5.9442	6.7485	4.7868
H20	3.9115	3.4353	3.4243	5.3357	4.6329	2.1723	4.6079	6.1358	4.8736	2.7087	2.1272	6.1575	5.8798	1.0871	5.8356	4.0945	2.4584	7.2234	6.7922		4.7675	7.2051	5.9442	2.4797	6.7485	4.7868
H21	3.4197	4.6143	2.1517	3.9016	5.8689	4.8838	1.0870	3.4008	7.0490	6.2693	2.7099	5.3354	6.1350	4.0639	2.1532	7.2158	2.4797	5.9442	7.2051	4.7675		4.2968	7.9967	6.7443	2.4758	8.2590
H22	3.4197	4.6143	3.9016	2.1517	4.8838	5.8689	3.4008	1.0870	6.2693	7.0490	5.3354	2.7099	4.0639	6.1350	2.1532	7.2158	5.9442	2.4797	4.7675	7.2051	4.2968		6.7443	7.9967	2.4758	8.2590
H23	4.6143	3.4197	5.8689	4.8838	2.1517	3.9016	7.0490	6.2693	1.0870	3.4008	6.1350	4.0639	2.7099	5.3354	7.2158	2.1532	7.2051	4.7675	2.4797	5.9442	7.9967	6.7443		4.2968	8.2590	2.4758
H24	4.6143	3.4197	4.8838	5.8689	3.9016	2.1517	6.2693	7.0490	3.4008	1.0870	4.0639	6.1350	5.3354	2.7099	7.2158	2.1532	4.7675	7.2051	5.9442	2.4797	6.7443	7.9967	4.2968		8.2590	2.4758
H25	3.8910	5.3141	3.4082	3.4082	6.1523	6.1523	2.1483	2.1483	7.5265	7.5265	4.6290	4.6290	5.8264	5.8264	1.0861	8.1190	4.7868	4.7868	6.7485	6.7485	2.4758	2.4758	8.2590	8.2590		9.2051
H26	5.3141	3.8910	6.1523	6.1523	3.4082	3.4082	7.5265	7.5265	2.1483	2.1483	5.8264	5.8264	4.6290	4.6290	8.1190	1.0861	6.7485	6.7485	4.7868	4.7868	8.2590	8.2590	2.4758	2.4758	9.2051

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.065	C1	C2	C6	120.065
C1	C3	C7	119.073	C1	C3	C11	118.634
C1	C4	C8	119.073	C1	C4	C12	118.634
C2	C1	C3	120.065	C2	C1	C4	120.065
C2	C5	C9	119.073	C2	C5	C13	118.634
C2	C6	C10	119.073	C2	C6	C14	118.634
C3	C1	C4	119.870	C3	C7	C15	120.724
C3	C7	H21	119.151	C3	C11	C14	121.301
C3	C11	H17	118.354	C4	C8	C15	120.724
C4	C8	H22	119.151	C4	C12	C13	121.301
C4	C12	H18	118.354	C5	C2	C6	119.870
C5	C9	C16	120.724	C5	C9	H23	119.151
C5	C13	C12	121.301	C5	C13	H19	118.354
C6	C10	C16	120.724	C6	C10	H24	119.151
C6	C14	C11	121.301	C6	C14	H20	118.354
C7	C3	C11	122.293	C7	C15	C8	120.535
C7	C15	H25	119.732	C8	C4	C12	122.293
C8	C15	H25	119.732	C9	C5	C13	122.293
C9	C16	C10	120.535	C9	C16	H26	119.732
C10	C6	C14	122.293	C10	C16	H26	119.732
C11	C14	H20	120.345	C12	C13	H19	120.345
C13	C12	H18	120.345	C14	C11	H17	120.345
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 HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.152
2	C	-0.152
3	C	0.071
4	C	0.071
5	C	0.071
6	C	0.071
7	C	-0.106
8	C	-0.106
9	C	-0.106
10	C	-0.106
11	C	-0.121
12	C	-0.121
13	C	-0.121
14	C	-0.121
15	C	-0.317
16	C	-0.317
17	H	0.157
18	H	0.157
19	H	0.157
20	H	0.157
21	H	0.155
22	H	0.155
23	H	0.155
24	H	0.155
25	H	0.158
26	H	0.158

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-99.736	0.000	0.000
y	0.000	-79.737	0.000
z	0.000	0.000	-79.615

Traceless
	x	y	z
x	-20.059	0.000	0.000
y	0.000	9.938	0.000
z	0.000	0.000	10.121

Polar
3z²-r²	20.242
x²-y²	-19.998
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.865	0.000	0.000
y	0.000	30.490	0.000
z	0.000	0.000	42.793

<r²> (average value of r²) Å²

<r²>	834.938
(<r²>)^1/2	28.895

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: HSEh1PBE/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C16H10 (Pyrene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)