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	-268.899191
Energy at 298.15K	-268.909489
Nuclear repulsion energy	242.889298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3362	3054	29.71
2	A	3327	3022	5.52
3	A	3258	2960	55.38
4	A	3218	2924	74.96
5	A	3191	2899	57.09
6	A	3172	2882	18.15
7	A	3160	2871	54.10
8	A	3149	2861	42.12
9	A	1863	1692	94.98
10	A	1637	1488	1.36
11	A	1617	1469	2.16
12	A	1600	1454	2.62
13	A	1557	1414	3.94
14	A	1525	1386	9.10
15	A	1499	1362	1.26
16	A	1469	1334	3.93
17	A	1411	1282	7.91
18	A	1386	1259	133.55
19	A	1360	1236	5.58
20	A	1315	1194	2.82
21	A	1207	1097	33.33
22	A	1201	1091	68.16
23	A	1136	1032	18.76
24	A	1120	1017	3.67
25	A	1087	988	0.15
26	A	1013	920	28.26
27	A	970	881	15.22
28	A	966	878	7.35
29	A	901	819	3.32
30	A	842	765	24.33
31	A	807	733	6.81
32	A	550	500	8.88
33	A	532	484	2.81
34	A	484	440	14.83
35	A	302	274	0.60
36	A	195	177	4.37

Atom	x (Å)	y (Å)	z (Å)
H1	1.714	1.764	-0.172
C2	0.928	1.039	-0.077
H3	-0.595	2.414	0.098
C4	-0.342	1.370	0.057
H5	-2.261	0.623	-0.523
H6	-1.842	0.273	1.131
C7	-1.436	0.334	0.122
H8	-0.792	-1.058	-1.394
H9	-1.529	-1.836	-0.006
C10	-0.876	-1.023	-0.311
H11	0.946	-2.164	-0.021
H12	0.448	-1.216	1.377
C13	0.506	-1.226	0.290
O14	1.404	-0.220	-0.122

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0742	2.4143	2.1067	4.1510	4.0701	3.4723	3.9671	4.8485	3.8080	4.0054	3.5899	3.2584	2.0096
C2	1.0742		2.0593	1.3194	3.2469	3.1169	2.4747	3.0145	3.7823	2.7499	3.2032	2.7258	2.3332	1.3473
H3	2.4143	2.0593		1.0751	2.5236	2.6837	2.2435	3.7838	4.3523	3.4728	4.8314	3.9877	3.8079	3.3146
C4	2.1067	1.3194	1.0751		2.1393	2.1454	1.5076	2.8637	3.4188	2.4794	3.7617	3.0091	2.7411	2.3689
H5	4.1510	3.2469	2.5236	2.1393		1.7416	1.0865	2.3965	2.6169	2.1618	4.2780	3.7860	3.4262	3.7827
H6	4.0701	3.1169	2.6837	2.1454	1.7416		1.0889	3.0411	2.4163	2.1661	3.8775	2.7427	2.9098	3.5141
C7	3.4723	2.4747	2.2435	1.5076	1.0865	1.0889		2.1566	2.1756	1.5308	3.4542	2.7438	2.4969	2.9042
H8	3.9671	3.0145	3.7838	2.8637	2.3965	3.0411	2.1566		1.7534	1.0866	2.4750	3.0399	2.1327	2.6723
H9	4.8485	3.7823	4.3523	3.4188	2.6169	2.4163	2.1756	1.7534		1.0860	2.4964	2.4915	2.1451	3.3507
C10	3.8080	2.7499	3.4728	2.4794	2.1618	2.1661	1.5308	1.0866	1.0860		2.1688	2.1544	1.5210	2.4250
H11	4.0054	3.2032	4.8314	3.7617	4.2780	3.8775	3.4542	2.4750	2.4964	2.1688		1.7608	1.0812	1.9992
H12	3.5899	2.7258	3.9877	3.0091	3.7860	2.7427	2.7438	3.0399	2.4915	2.1544	1.7608		1.0886	2.0378
C13	3.2584	2.3332	3.8079	2.7411	3.4262	2.9098	2.4969	2.1327	2.1451	1.5210	1.0812	1.0886		1.4100
O14	2.0096	1.3473	3.3146	2.3689	3.7827	3.5141	2.9042	2.6723	3.3507	2.4250	1.9992	2.0378	1.4100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	122.989	H1	C2	O14	111.682
C2	C4	H3	118.285	C2	C4	C7	122.035
C2	O14	C13	115.580	H3	C4	C7	119.665
C4	C2	O14	125.328	C4	C7	H5	110.044
C4	C7	H6	110.396	C4	C7	C10	109.370
H5	C7	H6	106.368	H5	C7	C10	110.212
H6	C7	C10	110.419	C7	C10	H8	109.795
C7	C10	H9	111.350	C7	C10	C13	109.803
H8	C10	H9	107.617	H8	C10	C13	108.602
H9	C10	C13	109.608	C10	C13	H11	111.799
C10	C13	H12	110.192	C10	C13	O14	111.604
H11	C13	H12	108.492	H11	C13	O14	105.984
H12	C13	O14	108.607

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

using model chemistry: HF/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

Number	Element	Mulliken
1	H	0.107
2	C	0.202
3	H	0.100
4	C	-0.293
5	H	0.107
6	H	0.104
7	C	-0.122
8	H	0.110
9	H	0.099
10	C	-0.254
11	H	0.096
12	H	0.088
13	C	0.103
14	O	-0.448

	x	y	z	Total
	-1.223	-0.387	0.344	1.328
CHELPG
AIM
ESP

	x	y	z
x	8.912	-0.304	-0.176
y	-0.304	8.291	-0.037
z	-0.176	-0.037	6.067

<r²>	139.893
(<r²>)^1/2	11.828

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

using model chemistry: HF/6-311G**

States and conformations

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