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	-306.695017
Energy at 298.15K	-306.706573
Nuclear repulsion energy	267.356978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3048	37.08
2	A'	3240	3010	33.38
3	A'	3219	2991	33.47
4	A'	3166	2942	21.53
5	A'	3113	2892	124.03
6	A'	3077	2859	66.12
7	A'	1616	1502	4.13
8	A'	1597	1484	0.61
9	A'	1559	1449	7.35
10	A'	1503	1397	25.56
11	A'	1400	1301	8.27
12	A'	1304	1211	180.27
13	A'	1270	1180	46.00
14	A'	1184	1100	11.36
15	A'	1076	999	45.47
16	A'	979	909	12.55
17	A'	902	838	10.57
18	A'	695	645	6.11
19	A'	513	477	0.91
20	A'	457	425	12.70
21	A'	277	258	2.07
22	A"	3237	3008	48.17
23	A"	3104	2884	20.56
24	A"	1596	1482	6.23
25	A"	1540	1430	19.72
26	A"	1478	1373	1.15
27	A"	1451	1349	0.04
28	A"	1422	1321	2.52
29	A"	1340	1245	48.46
30	A"	1308	1215	0.01
31	A"	1200	1115	85.81
32	A"	1106	1028	49.07
33	A"	984	914	14.62
34	A"	955	887	0.27
35	A"	486	451	7.45
36	A"	281	261	2.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.611	-1.199	0.000
O2	0.015	-0.754	1.156
O3	0.015	-0.754	-1.156
C4	0.015	0.651	1.233
C5	0.015	0.651	-1.233
C6	0.680	1.240	0.000
H7	-0.557	-2.278	0.000
H8	-1.658	-0.871	0.000
H9	0.540	0.914	2.145
H10	-1.015	1.013	1.318
H11	0.540	0.914	-2.145
H12	-1.015	1.013	-1.318
H13	1.733	0.970	0.000
H14	0.603	2.327	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3877	1.3877	2.3098	2.3098	2.7594	1.0812	1.0974	3.2229	2.6062	3.2229	2.6062	3.1931	3.7285
O2	1.3877		2.3123	1.4078	2.7722	2.3995	1.9967	2.0370	2.0088	2.0518	3.7355	3.2104	2.6947	3.3429
O3	1.3877	2.3123		2.7722	1.4078	2.3995	1.9967	2.0370	3.7355	3.2104	2.0088	2.0518	2.6947	3.3429
C4	2.3098	1.4078	2.7722		2.4666	1.5199	3.2299	2.5761	1.0843	1.0947	3.4288	2.7753	2.1388	2.1619
C5	2.3098	2.7722	1.4078	2.4666		1.5199	3.2299	2.5761	3.4288	2.7753	1.0843	1.0947	2.1388	2.1619
C6	2.7594	2.3995	2.3995	1.5199	1.5199		3.7299	3.1499	2.1741	2.1590	2.1741	2.1590	1.0874	1.0888
H7	1.0812	1.9967	1.9967	3.2299	3.2299	3.7299		1.7874	3.9992	3.5751	3.9992	3.5751	3.9744	4.7490
H8	1.0974	2.0370	2.0370	2.5761	2.5761	3.1499	1.7874		3.5520	2.3874	3.5520	2.3874	3.8583	3.9162
H9	3.2229	2.0088	3.7355	1.0843	3.4288	2.1741	3.9992	3.5520		1.7639	4.2897	3.7976	2.4548	2.5692
H10	2.6062	2.0518	3.2104	1.0947	2.7753	2.1590	3.5751	2.3874	1.7639		3.7976	2.6368	3.0480	2.4663
H11	3.2229	3.7355	2.0088	3.4288	1.0843	2.1741	3.9992	3.5520	4.2897	3.7976		1.7639	2.4548	2.5692
H12	2.6062	3.2104	2.0518	2.7753	1.0947	2.1590	3.5751	2.3874	3.7976	2.6368	1.7639		3.0480	2.4663
H13	3.1931	2.6947	2.6947	2.1388	2.1388	1.0874	3.9744	3.8583	2.4548	3.0480	2.4548	3.0480		1.7653
H14	3.7285	3.3429	3.3429	2.1619	2.1619	1.0888	4.7490	3.9162	2.5692	2.4663	2.5692	2.4663	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.429	C1	O3	C5	111.429
O2	C1	O3	112.845	O2	C1	H7	107.296
O2	C1	H8	109.551	O2	C4	C6	110.028
O2	C4	H9	106.712	O2	C4	H10	109.517
O3	C1	H7	107.296	O3	C1	H8	109.551
O3	C5	C6	110.028	O3	C5	H11	106.712
O3	C5	H12	109.517	C4	C6	C5	108.477
C4	C6	H13	109.103	C4	C6	H14	110.852
C5	C6	H13	109.103	C5	C6	H14	110.852
C6	C4	H9	112.116	C6	C4	H10	110.275
C6	C5	H11	112.116	C6	C5	H12	110.275
H7	C1	H8	110.247	H9	C4	H10	108.092
H11	C5	H12	108.092	H13	C6	H14	108.421

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

using model chemistry: CID/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 C4H8O2 (1,3-Dioxane)

using model chemistry: CID/6-311G*

States and conformations

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