CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - 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
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-269.713036
Energy at 298.15K	-269.723021
HF Energy	-268.843815
Nuclear repulsion energy	241.485025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3295	3085	24.00
2	A	3273	3065	1.36
3	A	3211	3007	32.08
4	A	3200	2997	27.97
5	A	3162	2961	24.43
6	A	3137	2938	17.08
7	A	3110	2912	37.69
8	A	3104	2906	38.28
9	A	1737	1626	60.38
10	A	1559	1460	1.30
11	A	1544	1446	1.15
12	A	1530	1433	2.41
13	A	1466	1373	3.49
14	A	1434	1343	8.40
15	A	1413	1324	1.38
16	A	1384	1296	2.80
17	A	1329	1245	2.80
18	A	1307	1224	81.38
19	A	1287	1205	12.22
20	A	1237	1159	3.54
21	A	1139	1067	7.06
22	A	1129	1057	68.29
23	A	1099	1029	7.79
24	A	1058	991	2.44
25	A	971	909	10.56
26	A	936	876	12.54
27	A	932	873	6.71
28	A	913	855	0.75
29	A	873	817	6.55
30	A	778	728	9.37
31	A	752	705	14.16
32	A	513	480	5.46
33	A	495	463	2.20
34	A	447	419	14.65
35	A	292	274	0.64
36	A	183	171	3.70

Atom	x (Å)	y (Å)	z (Å)
H1	1.645	1.845	-0.196
C2	0.888	1.081	-0.082
H3	-0.717	2.389	0.107
C4	-0.418	1.351	0.068
H5	-2.302	0.522	-0.518
H6	-1.859	0.160	1.136
C7	-1.456	0.266	0.124
H8	-0.699	-1.044	-1.417
H9	-1.455	-1.904	-0.076
C10	-0.827	-1.049	-0.333
H11	1.025	-2.138	0.039
H12	0.450	-1.149	1.399
C13	0.541	-1.201	0.309
O14	1.443	-0.171	-0.123

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0817	2.4428	2.1380	4.1750	4.1097	3.4944	3.9158	4.8663	3.8092	4.0375	3.5965	3.2791	2.0274
C2	1.0817		2.0795	1.3424	3.2676	3.1428	2.4900	2.9693	3.7947	2.7466	3.2235	2.7123	2.3409	1.3696
H3	2.4428	2.0795		1.0811	2.5271	2.7077	2.2481	3.7564	4.3603	3.4685	4.8507	3.9433	3.8096	3.3572
C4	2.1380	1.3424	1.0811		2.1394	2.1527	1.5022	2.8320	3.4193	2.4678	3.7752	2.9622	2.7369	2.4114
H5	4.1750	3.2676	2.5271	2.1394		1.7498	1.0923	2.4148	2.6081	2.1629	4.2953	3.7469	3.4255	3.8282
H6	4.1097	3.1428	2.7077	2.1527	1.7498		1.0944	3.0516	2.4276	2.1646	3.8467	2.6671	2.8802	3.5488
C7	3.4944	2.4900	2.2481	1.5022	1.0923	1.0944		2.1596	2.1795	1.5279	3.4549	2.6944	2.4846	2.9414
H8	3.9158	2.9693	3.7564	2.8320	2.4148	3.0516	2.1596		1.7635	1.0912	2.5071	3.0433	2.1309	2.6499
H9	4.8663	3.7947	4.3603	3.4193	2.6081	2.4276	2.1795	1.7635		1.0912	2.4928	2.5247	2.1506	3.3765
C10	3.8092	2.7466	3.4685	2.4678	2.1629	2.1646	1.5279	1.0912	1.0912		2.1800	2.1548	1.5191	2.4430
H11	4.0375	3.2235	4.8507	3.7752	4.2953	3.8467	3.4549	2.5071	2.4928	2.1800		1.7772	1.0881	2.0171
H12	3.5965	2.7123	3.9433	2.9622	3.7469	2.6671	2.6944	3.0433	2.5247	2.1548	1.7772		1.0953	2.0638
C13	3.2791	2.3409	3.8096	2.7369	3.4255	2.8802	2.4846	2.1309	2.1506	1.5191	1.0881	1.0953		1.4355
O14	2.0274	1.3696	3.3572	2.4114	3.8282	3.5488	2.9414	2.6499	3.3765	2.4430	2.0171	2.0638	1.4355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.405	H1	C2	O14	111.059
C2	C4	H3	117.793	C2	C4	C7	122.067
C2	O14	C13	113.113	H3	C4	C7	120.090
C4	C2	O14	125.534	C4	C7	H5	110.089
C4	C7	H6	111.026	C4	C7	C10	109.062
H5	C7	H6	106.299	H5	C7	C10	110.167
H6	C7	C10	110.175	C7	C10	H8	109.967
C7	C10	H9	111.560	C7	C10	C13	109.260
H8	C10	H9	107.806	H8	C10	C13	108.320
H9	C10	C13	109.865	C10	C13	H11	112.415
C10	C13	H12	109.956	C10	C13	O14	111.517
H11	C13	H12	108.967	H11	C13	O14	105.295
H12	C13	O14	108.517

All results from a given calculation for C₅H₈O (2H-Pyran, 3,4-dihydro-)

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 C5H8O (2H-Pyran, 3,4-dihydro-)

using model chemistry: MP2/6-31G**

States and conformations

All results from a given calculation for C₅H₈O (2H-Pyran, 3,4-dihydro-)