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	-269.866360
Energy at 298.15K	-269.876348
HF Energy	-268.885039
Nuclear repulsion energy	241.696987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3072	24.94
2	A	3221	3051	1.20
3	A	3173	3006	30.24
4	A	3153	2986	30.54
5	A	3117	2952	24.45
6	A	3092	2928	18.80
7	A	3068	2905	41.29
8	A	3063	2901	35.81
9	A	1710	1620	66.68
10	A	1544	1463	3.82
11	A	1529	1448	4.55
12	A	1517	1437	4.23
13	A	1450	1374	2.08
14	A	1419	1344	4.24
15	A	1398	1324	1.66
16	A	1370	1297	3.88
17	A	1329	1259	4.09
18	A	1301	1232	99.74
19	A	1279	1212	6.99
20	A	1236	1171	3.84
21	A	1129	1070	14.23
22	A	1122	1063	60.07
23	A	1092	1035	9.56
24	A	1050	994	3.28
25	A	967	916	14.30
26	A	933	884	17.78
27	A	924	875	3.32
28	A	906	858	1.03
29	A	870	824	5.28
30	A	772	732	9.22
31	A	747	707	25.04
32	A	515	487	6.31
33	A	495	469	2.30
34	A	452	428	16.52
35	A	294	278	0.67
36	A	186	176	3.53

Atom	x (Å)	y (Å)	z (Å)
H1	1.659	1.832	-0.199
C2	0.896	1.068	-0.083
H3	-0.698	2.396	0.113
C4	-0.409	1.351	0.071
H5	-2.298	0.539	-0.530
H6	-1.871	0.172	1.132
C7	-1.457	0.274	0.120
H8	-0.702	-1.044	-1.419
H9	-1.463	-1.901	-0.072
C10	-0.832	-1.045	-0.332
H11	1.016	-2.140	0.052
H12	0.446	-1.130	1.405
C13	0.535	-1.196	0.312
O14	1.439	-0.179	-0.127

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0856	2.4427	2.1397	4.1757	4.1210	3.4984	3.9156	4.8681	3.8082	4.0317	3.5801	3.2700	2.0244
C2	1.0856		2.0836	1.3439	3.2682	3.1520	2.4921	2.9660	3.7924	2.7415	3.2132	2.6926	2.3266	1.3607
H3	2.4427	2.0836		1.0853	2.5342	2.7128	2.2540	3.7651	4.3684	3.4725	4.8490	3.9255	3.8030	3.3542
C4	2.1397	1.3439	1.0853		2.1424	2.1565	1.5038	2.8354	3.4213	2.4664	3.7700	2.9430	2.7267	2.4065
H5	4.1757	3.2682	2.5342	2.1424		1.7542	1.0953	2.4170	2.6188	2.1672	4.3004	3.7491	3.4274	3.8262
H6	4.1210	3.1520	2.7128	2.1565	1.7542		1.0973	3.0579	2.4320	2.1691	3.8529	2.6716	2.8870	3.5582
C7	3.4984	2.4921	2.2540	1.5038	1.0953	1.0973		2.1623	2.1832	1.5283	3.4562	2.6910	2.4836	2.9415
H8	3.9156	2.9660	3.7651	2.8354	2.4170	3.0579	2.1623		1.7685	1.0945	2.5131	3.0494	2.1336	2.6458
H9	4.8681	3.7924	4.3684	3.4213	2.6188	2.4320	2.1832	1.7685		1.0944	2.4935	2.5340	2.1541	3.3749
C10	3.8082	2.7415	3.4725	2.4664	2.1672	2.1691	1.5283	1.0945	1.0944		2.1818	2.1582	1.5196	2.4393
H11	4.0317	3.2132	4.8490	3.7700	4.3004	3.8529	3.4562	2.5131	2.4935	2.1818		1.7819	1.0906	2.0142
H12	3.5801	2.6926	3.9255	2.9430	3.7491	2.6716	2.6910	3.0494	2.5340	2.1582	1.7819		1.0981	2.0583
C13	3.2700	2.3266	3.8030	2.7267	3.4274	2.8870	2.4836	2.1336	2.1541	1.5196	1.0906	1.0981		1.4294
O14	2.0244	1.3607	3.3542	2.4065	3.8262	3.5582	2.9415	2.6458	3.3749	2.4393	2.0142	2.0583	1.4294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.109	H1	C2	O14	111.194
C2	C4	H3	117.734	C2	C4	C7	122.020
C2	O14	C13	112.979	H3	C4	C7	120.179
C4	C2	O14	125.695	C4	C7	H5	110.035
C4	C7	H6	111.043	C4	C7	C10	108.862
H5	C7	H6	106.262	H5	C7	C10	110.299
H6	C7	C10	110.326	C7	C10	H8	109.962
C7	C10	H9	111.634	C7	C10	C13	109.148
H8	C10	H9	107.794	H8	C10	C13	108.317
H9	C10	C13	109.923	C10	C13	H11	112.381
C10	C13	H12	110.030	C10	C13	O14	111.583
H11	C13	H12	109.002	H11	C13	O14	105.330
H12	C13	O14	108.332

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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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