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	-268.899153
Energy at 298.15K	-268.908949
HF Energy	-268.899153
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3118	29.47
2	A	3145	3091	4.43
3	A	3082	3030	36.97
4	A	3069	3016	32.60
5	A	3024	2973	38.45
6	A	3012	2961	11.30
7	A	2986	2936	46.29
8	A	2970	2919	34.31
9	A	1661	1633	48.44
10	A	1525	1499	3.03
11	A	1510	1484	4.06
12	A	1503	1477	1.51
13	A	1417	1393	0.74
14	A	1375	1351	2.59
15	A	1361	1338	1.16
16	A	1353	1330	10.70
17	A	1294	1272	2.94
18	A	1263	1242	24.31
19	A	1231	1210	11.10
20	A	1204	1183	7.88
21	A	1093	1075	2.84
22	A	1062	1044	65.97
23	A	1029	1011	3.33
24	A	1018	1000	39.06
25	A	935	919	0.81
26	A	900	885	7.20
27	A	890	875	2.85
28	A	852	837	13.06
29	A	801	787	6.62
30	A	752	739	4.84
31	A	724	712	31.72
32	A	503	495	5.06
33	A	482	474	2.50
34	A	441	434	20.28
35	A	280	276	0.64
36	A	167	164	4.53

Atom	x (Å)	y (Å)	z (Å)
H1	1.664	1.861	-0.211
C2	0.899	1.099	-0.084
H3	-0.721	2.420	0.080
C4	-0.407	1.379	0.062
H5	-2.325	0.554	-0.491
H6	-1.835	0.176	1.174
C7	-1.462	0.288	0.141
H8	-0.733	-1.027	-1.438
H9	-1.507	-1.901	-0.084
C10	-0.856	-1.054	-0.346
H11	1.008	-2.181	-0.026
H12	0.433	-1.239	1.397
C13	0.527	-1.251	0.298
O14	1.476	-0.178	-0.104

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0879	2.4676	2.1445	4.2071	4.1237	3.5170	3.9488	4.9225	3.8562	4.0998	3.7032	3.3528	2.0511
C2	1.0879		2.0969	1.3434	3.2944	3.1476	2.5056	3.0026	3.8456	2.7900	3.2827	2.8061	2.4100	1.4017
H3	2.4676	2.0969		1.0881	2.5257	2.7335	2.2574	3.7668	4.3955	3.5033	4.9169	4.0565	3.8842	3.4078
C4	2.1445	1.3434	1.0881		2.1591	2.1729	1.5186	2.8535	3.4624	2.5074	3.8319	3.0560	2.8010	2.4488
H5	4.2071	3.2944	2.5257	2.1591		1.7757	1.1019	2.4357	2.6198	2.1833	4.3365	3.7922	3.4665	3.8897
H6	4.1237	3.1476	2.7335	2.1729	1.7757		1.1044	3.0802	2.4511	2.1874	3.8835	2.6828	2.8960	3.5666
C7	3.5170	2.5056	2.2574	1.5186	1.1019	1.1044		2.1806	2.2018	1.5517	3.4965	2.7384	2.5202	2.9842
H8	3.9488	3.0026	3.7668	2.8535	2.4357	3.0802	2.1806		1.7882	1.0995	2.5214	3.0724	2.1573	2.7163
H9	4.9225	3.8456	4.3955	3.4624	2.6198	2.4511	2.2018	1.7882		1.1000	2.5309	2.5286	2.1695	3.4446
C10	3.8562	2.7900	3.5033	2.5074	2.1833	2.1874	1.5517	1.0995	1.1000		2.2011	2.1750	1.5384	2.5023
H11	4.0998	3.2827	4.9169	3.8319	4.3365	3.8835	3.4965	2.5214	2.5309	2.2011		1.8004	1.0959	2.0585
H12	3.7032	2.8061	4.0565	3.0560	3.7922	2.6828	2.7384	3.0724	2.5286	2.1750	1.8004		1.1022	2.1126
C13	3.3528	2.4100	3.8842	2.8010	3.4665	2.8960	2.5202	2.1573	2.1695	1.5384	1.0959	1.1022		1.4875
O14	2.0511	1.4017	3.4078	2.4488	3.8897	3.5666	2.9842	2.7163	3.4446	2.5023	2.0585	2.1126	1.4875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.089	H1	C2	O14	111.291
C2	C4	H3	118.545	C2	C4	C7	121.944
C2	O14	C13	114.137	H3	C4	C7	119.461
C4	C2	O14	125.619	C4	C7	H5	109.838
C4	C7	H6	110.836	C4	C7	C10	109.969
H5	C7	H6	106.610	H5	C7	C10	109.636
H6	C7	C10	109.892	C7	C10	H8	109.454
C7	C10	H9	111.568	C7	C10	C13	109.480
H8	C10	H9	108.183	H8	C10	C13	108.341
H9	C10	C13	109.750	C10	C13	H11	112.154
C10	C13	H12	108.991	C10	C13	O14	111.464
H11	C13	H12	109.053	H11	C13	O14	106.140
H12	C13	O14	108.952

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

using model chemistry: B97D3/3-21G

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

Number	Element	Mulliken
1	H	0.213
2	C	0.067
3	H	0.187
4	C	-0.241
5	H	0.209
6	H	0.207
7	C	-0.424
8	H	0.223
9	H	0.202
10	C	-0.437
11	H	0.218
12	H	0.209
13	C	-0.157
14	O	-0.475

	x	y	z	Total
	-1.286	-0.610	0.294	1.453
CHELPG
AIM
ESP

	x	y	z
x	8.484	-0.270	-0.266
y	-0.270	8.434	-0.146
z	-0.266	-0.146	5.204

<r²>	144.133
(<r²>)^1/2	12.006

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

using model chemistry: B97D3/3-21G

States and conformations

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