CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-612.936552
Energy at 298.15K
HF Energy	-611.541648
Nuclear repulsion energy	955.573410

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3193	3055	0.00
2	A_g	3173	3036	0.00
3	A_g	3157	3020	0.00
4	A_g	1663	1591	0.00
5	A_g	1583	1514	0.00
6	A_g	1433	1371	0.00
7	A_g	1363	1304	0.00
8	A_g	1281	1225	0.00
9	A_g	1187	1136	0.00
10	A_g	1091	1044	0.00
11	A_g	818	783	0.00
12	A_g	587	561	0.00
13	A_g	413	396	0.00
14	A_u	807	772	0.00
15	A_u	760	727	0.00
16	A_u	338	323	0.00
17	A_u	144	138	0.00
18	A_u	259i	248i	0.00
19	B_1g	766	733	0.00
20	B_1g	701	671	0.00
21	B_1g	377	361	0.00
22	B_1g	226	216	0.00
23	B_1u	3192	3054	82.83
24	B_1u	3157	3020	5.94
25	B_1u	3150	3014	6.46
26	B_1u	1629	1559	4.45
27	B_1u	1487	1423	0.19
28	B_1u	1465	1402	15.97
29	B_1u	1289	1233	3.65
30	B_1u	1121	1073	3.56
31	B_1u	1012	969	0.18
32	B_1u	831	795	2.88
33	B_1u	709	678	0.54
34	B_1u	506	484	0.82
35	B_2g	826	790	0.00
36	B_2g	788	754	0.00
37	B_2g	714	683	0.00
38	B_2g	395	378	0.00
39	B_2g	366	350	0.00
40	B_2g	227	217	0.00
41	B_2g	1183i	1132i	0.00
42	B_2u	3173	3036	83.34
43	B_2u	3163	3026	31.33
44	B_2u	1625	1555	6.09
45	B_2u	1517	1451	2.64
46	B_2u	1471	1408	1.83
47	B_2u	1406	1345	5.22
48	B_2u	1246	1192	3.76
49	B_2u	1233	1180	6.96
50	B_2u	1208	1156	1.80
51	B_2u	977	935	0.26
52	B_2u	555	531	2.50
53	B_2u	359	344	1.34
54	B_3g	3163	3026	0.00
55	B_3g	3150	3014	0.00
56	B_3g	1615	1546	0.00
57	B_3g	1536	1469	0.00
58	B_3g	1457	1394	0.00
59	B_3g	1435	1373	0.00
60	B_3g	1286	1230	0.00
61	B_3g	1229	1176	0.00
62	B_3g	1136	1087	0.00
63	B_3g	748	716	0.00
64	B_3g	512	490	0.00
65	B_3g	461	441	0.00
66	B_3u	824	789	7.16
67	B_3u	732	701	180.87
68	B_3u	687	657	0.64
69	B_3u	412	394	3.40
70	B_3u	192	183	7.08
71	B_3u	92	88	0.48
72	B_3u	470i	450i	6.05

Unscaled Zero Point Vibrational Energy (zpe) 42303.0 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 40475.5 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

A	B	C
0.03297	0.01815	0.01170

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

Geometric Data calculated at MP2/6-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.720
C2	0.000	-0.720
C3	1.249	1.442
C4	-1.249	1.442
C5	-1.249	-1.442
C6	1.249	-1.442
C7	1.225	2.861
C8	-1.225	2.861
C9	-1.225	-2.861
C10	1.225	-2.861
C11	2.491	0.690
C12	-2.491	0.690
C13	-2.491	-0.690
C14	2.491	-0.690
C15	0.000	3.560
C16	0.000	-3.560
H17	3.436	1.241
H18	-3.436	1.241
H19	-3.436	-1.241
H20	3.436	-1.241
H21	2.170	3.413
H22	-2.170	3.413
H23	-2.170	-3.413
H24	2.170	-3.413
H25	0.000	4.651
H26	0.000	-4.651

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		1.4398	1.4426	1.4426	2.4968	2.4968	2.4669	2.4669	3.7848	3.7848	2.4911	2.4911	2.8623	2.8623	2.8399	4.2797	3.4749	3.4749	3.9560	3.9560	3.4580	3.4580	4.6674	4.6674	3.9315	5.3713
C2	1.4398		2.4968	2.4968	1.4426	1.4426	3.7848	3.7848	2.4669	2.4669	2.8623	2.8623	2.4911	2.4911	4.2797	2.8399	3.9560	3.9560	3.4749	3.4749	4.6674	4.6674	3.4580	3.4580	5.3713	3.9315
C3	1.4426	2.4968		2.4973	3.8154	2.8845	1.4190	2.8518	4.9637	4.3034	1.4523	3.8146	4.3048	2.4677	2.4583	5.1556	2.1961	4.6885	5.3985	3.4618	2.1749	3.9454	5.9375	4.9414	3.4435	6.2203
C4	1.4426	2.4968	2.4973		2.8845	3.8154	2.8518	1.4190	4.3034	4.9637	3.8146	1.4523	2.4677	4.3048	2.4583	5.1556	4.6885	2.1961	3.4618	5.3985	3.9454	2.1749	4.9414	5.9375	3.4435	6.2203
C5	2.4968	1.4426	3.8154	2.8845		2.4973	4.9637	4.3034	1.4190	2.8518	4.3048	2.4677	1.4523	3.8146	5.1556	2.4583	5.3985	3.4618	2.1961	4.6885	5.9375	4.9414	2.1749	3.9454	6.2203	3.4435
C6	2.4968	1.4426	2.8845	3.8154	2.4973		4.3034	4.9637	2.8518	1.4190	2.4677	4.3048	3.8146	1.4523	5.1556	2.4583	3.4618	5.3985	4.6885	2.1961	4.9414	5.9375	3.9454	2.1749	6.2203	3.4435
C7	2.4669	3.7848	1.4190	2.8518	4.9637	4.3034		2.4502	6.2247	5.7222	2.5132	4.3038	5.1400	3.7700	1.4103	6.5368	2.7404	4.9341	6.2090	4.6601	1.0937	3.4391	7.1332	6.3444	2.1693	7.6117
C8	2.4669	3.7848	2.8518	1.4190	4.3034	4.9637	2.4502		5.7222	6.2247	4.3038	2.5132	3.7700	5.1400	1.4103	6.5368	4.9341	2.7404	4.6601	6.2090	3.4391	1.0937	6.3444	7.1332	2.1693	7.6117
C9	3.7848	2.4669	4.9637	4.3034	1.4190	2.8518	6.2247	5.7222		2.4502	5.1400	3.7700	2.5132	4.3038	6.5368	1.4103	6.2090	4.6601	2.7404	4.9341	7.1332	6.3444	1.0937	3.4391	7.6117	2.1693
C10	3.7848	2.4669	4.3034	4.9637	2.8518	1.4190	5.7222	6.2247	2.4502		3.7700	5.1400	4.3038	2.5132	6.5368	1.4103	4.6601	6.2090	4.9341	2.7404	6.3444	7.1332	3.4391	1.0937	7.6117	2.1693
C11	2.4911	2.8623	1.4523	3.8146	4.3048	2.4677	2.5132	4.3038	5.1400	3.7700		4.9819	5.1695	1.3799	3.8001	4.9260	1.0937	5.9521	6.2333	2.1499	2.7416	5.3975	6.2090	4.1151	4.6795	5.8936
C12	2.4911	2.8623	3.8146	1.4523	2.4677	4.3048	4.3038	2.5132	3.7700	5.1400	4.9819		1.3799	5.1695	3.8001	4.9260	5.9521	1.0937	2.1499	6.2333	5.3975	2.7416	4.1151	6.2090	4.6795	5.8936
C13	2.8623	2.4911	4.3048	2.4677	1.4523	3.8146	5.1400	3.7700	2.5132	4.3038	5.1695	1.3799		4.9819	4.9260	3.8001	6.2333	2.1499	1.0937	5.9521	6.2090	4.1151	2.7416	5.3975	5.8936	4.6795
C14	2.8623	2.4911	2.4677	4.3048	3.8146	1.4523	3.7700	5.1400	4.3038	2.5132	1.3799	5.1695	4.9819		4.9260	3.8001	2.1499	6.2333	5.9521	1.0937	4.1151	6.2090	5.3975	2.7416	5.8936	4.6795
C15	2.8399	4.2797	2.4583	2.4583	5.1556	5.1556	1.4103	1.4103	6.5368	6.5368	3.8001	3.8001	4.9260	4.9260		7.1197	4.1447	4.1447	5.9038	5.9038	2.1745	2.1745	7.3022	7.3022	1.0915	8.2112
C16	4.2797	2.8399	5.1556	5.1556	2.4583	2.4583	6.5368	6.5368	1.4103	1.4103	4.9260	4.9260	3.8001	3.8001	7.1197		5.9038	5.9038	4.1447	4.1447	7.3022	7.3022	2.1745	2.1745	8.2112	1.0915
H17	3.4749	3.9560	2.1961	4.6885	5.3985	3.4618	2.7404	4.9341	6.2090	4.6601	1.0937	5.9521	6.2333	2.1499	4.1447	5.9038		6.8711	7.3059	2.4827	2.5134	6.0109	7.2853	4.8231	4.8406	6.8211
H18	3.4749	3.9560	4.6885	2.1961	3.4618	5.3985	4.9341	2.7404	4.6601	6.2090	5.9521	1.0937	2.1499	6.2333	4.1447	5.9038	6.8711		2.4827	7.3059	6.0109	2.5134	4.8231	7.2853	4.8406	6.8211
H19	3.9560	3.4749	5.3985	3.4618	2.1961	4.6885	6.2090	4.6601	2.7404	4.9341	6.2333	2.1499	1.0937	5.9521	5.9038	4.1447	7.3059	2.4827		6.8711	7.2853	4.8231	2.5134	6.0109	6.8211	4.8406
H20	3.9560	3.4749	3.4618	5.3985	4.6885	2.1961	4.6601	6.2090	4.9341	2.7404	2.1499	6.2333	5.9521	1.0937	5.9038	4.1447	2.4827	7.3059	6.8711		4.8231	7.2853	6.0109	2.5134	6.8211	4.8406
H21	3.4580	4.6674	2.1749	3.9454	5.9375	4.9414	1.0937	3.4391	7.1332	6.3444	2.7416	5.3975	6.2090	4.1151	2.1745	7.3022	2.5134	6.0109	7.2853	4.8231		4.3390	8.0877	6.8252	2.4983	8.3507
H22	3.4580	4.6674	3.9454	2.1749	4.9414	5.9375	3.4391	1.0937	6.3444	7.1332	5.3975	2.7416	4.1151	6.2090	2.1745	7.3022	6.0109	2.5134	4.8231	7.2853	4.3390		6.8252	8.0877	2.4983	8.3507
H23	4.6674	3.4580	5.9375	4.9414	2.1749	3.9454	7.1332	6.3444	1.0937	3.4391	6.2090	4.1151	2.7416	5.3975	7.3022	2.1745	7.2853	4.8231	2.5134	6.0109	8.0877	6.8252		4.3390	8.3507	2.4983
H24	4.6674	3.4580	4.9414	5.9375	3.9454	2.1749	6.3444	7.1332	3.4391	1.0937	4.1151	6.2090	5.3975	2.7416	7.3022	2.1745	4.8231	7.2853	6.0109	2.5134	6.8252	8.0877	4.3390		8.3507	2.4983
H25	3.9315	5.3713	3.4435	3.4435	6.2203	6.2203	2.1693	2.1693	7.6117	7.6117	4.6795	4.6795	5.8936	5.8936	1.0915	8.2112	4.8406	4.8406	6.8211	6.8211	2.4983	2.4983	8.3507	8.3507		9.3028
H26	5.3713	3.9315	6.2203	6.2203	3.4435	3.4435	7.6117	7.6117	2.1693	2.1693	5.8936	5.8936	4.6795	4.6795	8.2112	1.0915	6.8211	6.8211	4.8406	4.8406	8.3507	8.3507	2.4983	2.4983	9.3028

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.050	C1	C2	C6	120.050
C1	C3	C7	119.098	C1	C3	C11	118.753
C1	C4	C8	119.098	C1	C4	C12	118.753
C2	C1	C3	120.050	C2	C1	C4	120.050
C2	C5	C9	119.098	C2	C5	C13	118.753
C2	C6	C10	119.098	C2	C6	C14	118.753
C3	C1	C4	119.901	C3	C7	C15	120.651
C3	C7	H21	119.331	C3	C11	C14	121.198
C3	C11	H17	118.529	C4	C8	C15	120.651
C4	C8	H22	119.331	C4	C12	C13	121.198
C4	C12	H18	118.529	C5	C2	C6	119.901
C5	C9	C16	120.651	C5	C9	H23	119.331
C5	C13	C12	121.198	C5	C13	H19	118.529
C6	C10	C16	120.651	C6	C10	H24	119.331
C6	C14	C11	121.198	C6	C14	H20	118.529
C7	C3	C11	122.150	C7	C15	C8	120.603
C7	C15	H25	119.698	C8	C4	C12	122.150
C8	C15	H25	119.698	C9	C5	C13	122.150
C9	C16	C10	120.603	C9	C16	H26	119.698
C10	C6	C14	122.150	C10	C16	H26	119.698
C11	C14	H20	120.274	C12	C13	H19	120.274
C13	C12	H18	120.274	C14	C11	H17	120.274
C15	C7	H21	120.018	C15	C8	H22	120.018
C16	C9	H23	120.018	C16	C10	H24	120.018

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: MP2/6-31G

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

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)