CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-614.211821
Energy at 298.15K	-614.221646
HF Energy	-611.817217
Nuclear repulsion energy	967.598569

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	3061	0.00
2	A_g	3227	3047	0.00
3	A_g	3213	3035	0.00
4	A_g	1667	1574	0.00
5	A_g	1588	1500	0.00
6	A_g	1449	1368	0.00
7	A_g	1355	1280	0.00
8	A_g	1281	1209	0.00
9	A_g	1163	1098	0.00
10	A_g	1091	1031	0.00
11	A_g	802	758	0.00
12	A_g	597	563	0.00
13	A_g	406	383	0.00
14	A_u	911	861	0.00
15	A_u	871	823	0.00
16	A_u	613	579	0.00
17	A_u	386	365	0.00
18	A_u	148	139	0.00
19	B_1g	885	836	0.00
20	B_1g	806	761	0.00
21	B_1g	514	486	0.00
22	B_1g	245	231	0.00
23	B_1u	3241	3061	29.31
24	B_1u	3213	3035	0.68
25	B_1u	3207	3029	0.95
26	B_1u	1637	1546	5.05
27	B_1u	1495	1412	6.55
28	B_1u	1451	1371	13.50
29	B_1u	1268	1198	3.89
30	B_1u	1114	1052	3.99
31	B_1u	1001	945	0.16
32	B_1u	819	773	3.28
33	B_1u	700	661	0.63
34	B_1u	494	466	0.87
35	B_2g	933	881	0.00
36	B_2g	911	860	0.00
37	B_2g	791	747	0.00
38	B_2g	580	548	0.00
39	B_2g	516	488	0.00
40	B_2g	458	433	0.00
41	B_2g	254	240	0.00
42	B_2u	3226	3047	37.14
43	B_2u	3220	3041	10.73
44	B_2u	1632	1541	7.26
45	B_2u	1527	1442	0.01
46	B_2u	1498	1415	8.27
47	B_2u	1458	1377	2.18
48	B_2u	1246	1177	1.92
49	B_2u	1206	1139	13.68
50	B_2u	1182	1116	0.37
51	B_2u	979	925	0.18
52	B_2u	538	508	2.61
53	B_2u	351	332	1.26
54	B_3g	3220	3041	0.00
55	B_3g	3207	3029	0.00
56	B_3g	1624	1534	0.00
57	B_3g	1536	1451	0.00
58	B_3g	1499	1416	0.00
59	B_3g	1427	1348	0.00
60	B_3g	1255	1185	0.00
61	B_3g	1202	1135	0.00
62	B_3g	1120	1058	0.00
63	B_3g	734	694	0.00
64	B_3g	497	469	0.00
65	B_3g	452	427	0.00
66	B_3u	929	877	0.03
67	B_3u	830	784	111.29
68	B_3u	756	714	8.79
69	B_3u	637	602	4.76
70	B_3u	476	450	1.32
71	B_3u	209	198	7.06
72	B_3u	96	91	0.46

Unscaled Zero Point Vibrational Energy (zpe) 45153.5 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 42647.5 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 MP2/6-31G(2df,p)

A	B	C
0.03382	0.01861	0.01201

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.709
C2	0.000	-0.709
C3	1.235	1.423
C4	-1.235	1.423
C5	-1.235	-1.423
C6	1.235	-1.423
C7	1.210	2.825
C8	-1.210	2.825
C9	-1.210	-2.825
C10	1.210	-2.825
C11	2.458	0.683
C12	-2.458	0.683
C13	-2.458	-0.683
C14	2.458	-0.683
C15	0.000	3.515
C16	0.000	-3.515
H17	3.395	1.231
H18	-3.395	1.231
H19	-3.395	-1.231
H20	3.395	-1.231
H21	2.149	3.369
H22	-2.149	3.369
H23	-2.149	-3.369
H24	2.149	-3.369
H25	0.000	4.599
H26	0.000	-4.599

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		1.4174	1.4267	1.4267	2.4637	2.4637	2.4374	2.4374	3.7348	3.7348	2.4577	2.4577	2.8241	2.8241	2.8061	4.2235	3.4349	3.4349	3.9100	3.9100	3.4199	3.4199	4.6093	4.6093	3.8906	5.3081
C2	1.4174		2.4637	2.4637	1.4267	1.4267	3.7348	3.7348	2.4374	2.4374	2.8241	2.8241	2.4577	2.4577	4.2235	2.8061	3.9100	3.9100	3.4349	3.4349	4.6093	4.6093	3.4199	3.4199	5.3081	3.8906
C3	1.4267	2.4637		2.4698	3.7685	2.8463	1.4019	2.8178	4.9011	4.2481	1.4294	3.7660	4.2508	2.4350	2.4290	5.0901	2.1685	4.6338	5.3367	3.4221	2.1498	3.9035	5.8665	4.8785	3.4078	6.1478
C4	1.4267	2.4637	2.4698		2.8463	3.7685	2.8178	1.4019	4.2481	4.9011	3.7660	1.4294	2.4350	4.2508	2.4290	5.0901	4.6338	2.1685	3.4221	5.3367	3.9035	2.1498	4.8785	5.8665	3.4078	6.1478
C5	2.4637	1.4267	3.7685	2.8463		2.4698	4.9011	4.2481	1.4019	2.8178	4.2508	2.4350	1.4294	3.7660	5.0901	2.4290	5.3367	3.4221	2.1685	4.6338	5.8665	4.8785	2.1498	3.9035	6.1478	3.4078
C6	2.4637	1.4267	2.8463	3.7685	2.4698		4.2481	4.9011	2.8178	1.4019	2.4350	4.2508	3.7660	1.4294	5.0901	2.4290	3.4221	5.3367	4.6338	2.1685	4.8785	5.8665	3.9035	2.1498	6.1478	3.4078
C7	2.4374	3.7348	1.4019	2.8178	4.9011	4.2481		2.4190	6.1458	5.6497	2.4792	4.2469	5.0745	3.7229	1.3925	6.4540	2.7048	4.8724	6.1361	4.6073	1.0858	3.4024	7.0458	6.2646	2.1475	7.5221
C8	2.4374	3.7348	2.8178	1.4019	4.2481	4.9011	2.4190		5.6497	6.1458	4.2469	2.4792	3.7229	5.0745	1.3925	6.4540	4.8724	2.7048	4.6073	6.1361	3.4024	1.0858	6.2646	7.0458	2.1475	7.5221
C9	3.7348	2.4374	4.9011	4.2481	1.4019	2.8178	6.1458	5.6497		2.4190	5.0745	3.7229	2.4792	4.2469	6.4540	1.3925	6.1361	4.6073	2.7048	4.8724	7.0458	6.2646	1.0858	3.4024	7.5221	2.1475
C10	3.7348	2.4374	4.2481	4.9011	2.8178	1.4019	5.6497	6.1458	2.4190		3.7229	5.0745	4.2469	2.4792	6.4540	1.3925	4.6073	6.1361	4.8724	2.7048	6.2646	7.0458	3.4024	1.0858	7.5221	2.1475
C11	2.4577	2.8241	1.4294	3.7660	4.2508	2.4350	2.4792	4.2469	5.0745	3.7229		4.9152	5.1013	1.3653	3.7498	4.8640	1.0860	5.8781	6.1575	2.1310	2.7039	5.3327	6.1349	4.0633	4.6239	5.8258
C12	2.4577	2.8241	3.7660	1.4294	2.4350	4.2508	4.2469	2.4792	3.7229	5.0745	4.9152		1.3653	5.1013	3.7498	4.8640	5.8781	1.0860	2.1310	6.1575	5.3327	2.7039	4.0633	6.1349	4.6239	5.8258
C13	2.8241	2.4577	4.2508	2.4350	1.4294	3.7660	5.0745	3.7229	2.4792	4.2469	5.1013	1.3653		4.9152	4.8640	3.7498	6.1575	2.1310	1.0860	5.8781	6.1349	4.0633	2.7039	5.3327	5.8258	4.6239
C14	2.8241	2.4577	2.4350	4.2508	3.7660	1.4294	3.7229	5.0745	4.2469	2.4792	1.3653	5.1013	4.9152		4.8640	3.7498	2.1310	6.1575	5.8781	1.0860	4.0633	6.1349	5.3327	2.7039	5.8258	4.6239
C15	2.8061	4.2235	2.4290	2.4290	5.0901	5.0901	1.3925	1.3925	6.4540	6.4540	3.7498	3.7498	4.8640	4.8640		7.0296	4.0915	4.0915	5.8352	5.8352	2.1541	2.1541	7.2114	7.2114	1.0845	8.1142
C16	4.2235	2.8061	5.0901	5.0901	2.4290	2.4290	6.4540	6.4540	1.3925	1.3925	4.8640	4.8640	3.7498	3.7498	7.0296		5.8352	5.8352	4.0915	4.0915	7.2114	7.2114	2.1541	2.1541	8.1142	1.0845
H17	3.4349	3.9100	2.1685	4.6338	5.3367	3.4221	2.7048	4.8724	6.1361	4.6073	1.0860	5.8781	6.1575	2.1310	4.0915	5.8352		6.7898	7.2225	2.4623	2.4743	5.9419	7.2040	4.7658	4.7823	6.7469
H18	3.4349	3.9100	4.6338	2.1685	3.4221	5.3367	4.8724	2.7048	4.6073	6.1361	5.8781	1.0860	2.1310	6.1575	4.0915	5.8352	6.7898		2.4623	7.2225	5.9419	2.4743	4.7658	7.2040	4.7823	6.7469
H19	3.9100	3.4349	5.3367	3.4221	2.1685	4.6338	6.1361	4.6073	2.7048	4.8724	6.1575	2.1310	1.0860	5.8781	5.8352	4.0915	7.2225	2.4623		6.7898	7.2040	4.7658	2.4743	5.9419	6.7469	4.7823
H20	3.9100	3.4349	3.4221	5.3367	4.6338	2.1685	4.6073	6.1361	4.8724	2.7048	2.1310	6.1575	5.8781	1.0860	5.8352	4.0915	2.4623	7.2225	6.7898		4.7658	7.2040	5.9419	2.4743	6.7469	4.7823
H21	3.4199	4.6093	2.1498	3.9035	5.8665	4.8785	1.0858	3.4024	7.0458	6.2646	2.7039	5.3327	6.1349	4.0633	2.1541	7.2114	2.4743	5.9419	7.2040	4.7658		4.2982	7.9921	6.7379	2.4764	8.2530
H22	3.4199	4.6093	3.9035	2.1498	4.8785	5.8665	3.4024	1.0858	6.2646	7.0458	5.3327	2.7039	4.0633	6.1349	2.1541	7.2114	5.9419	2.4743	4.7658	7.2040	4.2982		6.7379	7.9921	2.4764	8.2530
H23	4.6093	3.4199	5.8665	4.8785	2.1498	3.9035	7.0458	6.2646	1.0858	3.4024	6.1349	4.0633	2.7039	5.3327	7.2114	2.1541	7.2040	4.7658	2.4743	5.9419	7.9921	6.7379		4.2982	8.2530	2.4764
H24	4.6093	3.4199	4.8785	5.8665	3.9035	2.1498	6.2646	7.0458	3.4024	1.0858	4.0633	6.1349	5.3327	2.7039	7.2114	2.1541	4.7658	7.2040	5.9419	2.4743	6.7379	7.9921	4.2982		8.2530	2.4764
H25	3.8906	5.3081	3.4078	3.4078	6.1478	6.1478	2.1475	2.1475	7.5221	7.5221	4.6239	4.6239	5.8258	5.8258	1.0845	8.1142	4.7823	4.7823	6.7469	6.7469	2.4764	2.4764	8.2530	8.2530		9.1987
H26	5.3081	3.8906	6.1478	6.1478	3.4078	3.4078	7.5221	7.5221	2.1475	2.1475	5.8258	5.8258	4.6239	4.6239	8.1142	1.0845	6.7469	6.7469	4.7823	4.7823	8.2530	8.2530	2.4764	2.4764	9.1987

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.052	C1	C2	C6	120.052
C1	C3	C7	119.013	C1	C3	C11	118.748
C1	C4	C8	119.013	C1	C4	C12	118.748
C2	C1	C3	120.052	C2	C1	C4	120.052
C2	C5	C9	119.013	C2	C5	C13	118.748
C2	C6	C10	119.013	C2	C6	C14	118.748
C3	C1	C4	119.897	C3	C7	C15	120.742
C3	C7	H21	119.036	C3	C11	C14	121.201
C3	C11	H17	118.464	C4	C8	C15	120.742
C4	C8	H22	119.036	C4	C12	C13	121.201
C4	C12	H18	118.464	C5	C2	C6	119.897
C5	C9	C16	120.742	C5	C9	H23	119.036
C5	C13	C12	121.201	C5	C13	H19	118.464
C6	C10	C16	120.742	C6	C10	H24	119.036
C6	C14	C11	121.201	C6	C14	H20	118.464
C7	C3	C11	122.239	C7	C15	C8	120.593
C7	C15	H25	119.703	C8	C4	C12	122.239
C8	C15	H25	119.703	C9	C5	C13	122.239
C9	C16	C10	120.593	C9	C16	H26	119.703
C10	C6	C14	122.239	C10	C16	H26	119.703
C11	C14	H20	120.335	C12	C13	H19	120.335
C13	C12	H18	120.335	C14	C11	H17	120.335
C15	C7	H21	120.223	C15	C8	H22	120.223
C16	C9	H23	120.223	C16	C10	H24	120.223

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C16H10 (Pyrene)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)