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	-302.277396
Energy at 298.15K	-302.288441
Nuclear repulsion energy	257.698258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3081	1.97
2	A'	3479	3033	7.95
3	A'	3452	3010	4.09
4	A'	3412	2975	1.10
5	A'	3341	2913	19.02
6	A'	3273	2854	30.59
7	A'	1705	1487	0.69
8	A'	1688	1472	0.32
9	A'	1673	1459	4.32
10	A'	1559	1360	32.56
11	A'	1428	1245	3.53
12	A'	1292	1127	8.13
13	A'	1264	1102	23.70
14	A'	1177	1026	1.22
15	A'	1045	911	14.55
16	A'	986	860	1.37
17	A'	918	801	0.70
18	A'	656	572	4.00
19	A'	501	437	1.47
20	A'	439	383	8.42
21	A'	245	213	0.97
22	A"	3477	3032	1.47
23	A"	3340	2912	9.96
24	A"	1698	1480	1.25
25	A"	1569	1368	21.85
26	A"	1536	1340	4.24
27	A"	1482	1292	8.15
28	A"	1428	1245	0.52
29	A"	1356	1182	14.09
30	A"	1314	1146	0.01
31	A"	1260	1098	17.48
32	A"	1137	991	9.97
33	A"	1000	872	4.27
34	A"	992	865	0.11
35	A"	500	436	2.88
36	A"	275	240	1.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.674	-1.183	0.000
O2	0.026	-0.804	1.227
O3	0.026	-0.804	-1.227
C4	0.026	0.663	1.272
C5	0.026	0.663	-1.272
C6	0.709	1.277	0.000
H7	-0.719	-2.298	0.000
H8	-1.722	-0.771	0.000
H9	0.577	0.950	2.193
H10	-1.016	1.056	1.354
H11	0.577	0.950	-2.193
H12	-1.016	1.056	-1.354
H13	1.785	1.025	0.000
H14	0.604	2.377	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4625	1.4625	2.3491	2.3491	2.8225	1.1155	1.1257	3.3053	2.6394	3.3053	2.6394	3.3054	3.7834
O2	1.4625		2.4535	1.4684	2.8978	2.5105	2.0715	2.1357	2.0771	2.1364	3.8827	3.3479	2.8189	3.4588
O3	1.4625	2.4535		2.8978	1.4684	2.5105	2.0715	2.1357	3.8827	3.3479	2.0771	2.1364	2.8189	3.4588
C4	2.3491	1.4684	2.8978		2.5437	1.5687	3.3080	2.5944	1.1109	1.1168	3.5201	2.8524	2.2009	2.2114
C5	2.3491	2.8978	1.4684	2.5437		1.5687	3.3080	2.5944	3.5201	2.8524	1.1109	1.1168	2.2009	2.2114
C6	2.8225	2.5105	2.5105	1.5687	1.5687		3.8496	3.1790	2.2212	2.2045	2.2212	2.2045	1.1051	1.1057
H7	1.1155	2.0715	2.0715	3.3080	3.3080	3.8496		1.8265	4.1276	3.6294	4.1276	3.6294	4.1610	4.8591
H8	1.1257	2.1357	2.1357	2.5944	2.5944	3.1790	1.8265		3.6133	2.3815	3.6133	2.3815	3.9405	3.9150
H9	3.3053	2.0771	3.8827	1.1109	3.5201	2.2212	4.1276	3.6133		1.8036	4.3861	3.8899	2.5051	2.6169
H10	2.6394	2.1364	3.3479	1.1168	2.8524	2.2045	3.6294	2.3815	1.8036		3.8899	2.7081	3.1119	2.4911
H11	3.3053	3.8827	2.0771	3.5201	1.1109	2.2212	4.1276	3.6133	4.3861	3.8899		1.8036	2.5051	2.6169
H12	2.6394	3.3479	2.1364	2.8524	1.1168	2.2045	3.6294	2.3815	3.8899	2.7081	1.8036		3.1119	2.4911
H13	3.3054	2.8189	2.8189	2.2009	2.2009	1.1051	4.1610	3.9405	2.5051	3.1119	2.5051	3.1119		1.7955
H14	3.7834	3.4588	3.4588	2.2114	2.2114	1.1057	4.8591	3.9150	2.6169	2.4911	2.6169	2.4911	1.7955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	106.546	C1	O3	C5	106.546
O2	C1	O3	114.029	O2	C1	H7	106.154
O2	C1	H8	110.532	O2	C4	C6	111.460
O2	C4	H9	106.451	O2	C4	H10	110.727
O3	C1	H7	106.154	O3	C1	H8	110.532
O3	C5	C6	111.460	O3	C5	H11	106.451
O3	C5	H12	110.727	C4	C6	C5	108.340
C4	C6	H13	109.579	C4	C6	H14	110.357
C5	C6	H13	109.579	C5	C6	H14	110.357
C6	C4	H9	110.820	C6	C4	H10	109.192
C6	C5	H11	110.820	C6	C5	H12	109.192
H7	C1	H8	109.162	H9	C4	H10	108.119
H11	C5	H12	108.119	H13	C6	H14	108.618

All results from a given calculation for C₄H₈O₂ (1,3-Dioxane)

using model chemistry: MP2/STO-3G

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 C4H8O2 (1,3-Dioxane)

using model chemistry: MP2/STO-3G

States and conformations

All results from a given calculation for C₄H₈O₂ (1,3-Dioxane)