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	-306.935198
Energy at 298.15K	-306.946489
HF Energy	-305.856007
Nuclear repulsion energy	265.378813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3165	2990	0.00
2	A_g	3056	2886	0.00
3	A_g	1523	1438	0.00
4	A_g	1444	1364	0.00
5	A_g	1352	1277	0.00
6	A_g	1163	1098	0.00
7	A_g	1059	1000	0.00
8	A_g	873	824	0.00
9	A_g	445	420	0.00
10	A_g	427	404	0.00
11	A_u	3165	2989	59.04
12	A_u	3053	2883	42.72
13	A_u	1506	1422	0.18
14	A_u	1412	1334	24.48
15	A_u	1303	1230	41.95
16	A_u	1194	1128	150.07
17	A_u	1125	1063	4.53
18	A_u	916	866	17.61
19	A_u	257	243	1.19
20	B_g	3167	2991	0.00
21	B_g	3061	2891	0.00
22	B_g	1503	1420	0.00
23	B_g	1375	1299	0.00
24	B_g	1258	1188	0.00
25	B_g	1177	1111	0.00
26	B_g	881	832	0.00
27	B_g	482	455	0.00
28	B_u	3167	2991	37.45
29	B_u	3063	2893	102.77
30	B_u	1515	1431	11.91
31	B_u	1428	1348	2.41
32	B_u	1340	1266	9.26
33	B_u	1082	1022	9.31
34	B_u	919	868	60.04
35	B_u	607	574	11.77
36	B_u	284	268	17.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.759	1.156
C2	0.000	0.759	-1.156
C3	0.000	-0.759	1.156
C4	0.000	-0.759	-1.156
O5	-0.655	-1.252	0.000
O6	0.655	1.252	0.000
H7	-1.038	1.121	1.188
H8	-1.038	1.121	-1.188
H9	1.038	-1.121	-1.188
H10	1.038	-1.121	1.188
H11	0.542	1.151	-2.019
H12	0.542	1.151	2.019
H13	-0.542	-1.151	-2.019
H14	-0.542	-1.151	2.019

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3116	1.5182	2.7656	2.4105	1.4172	1.0992	2.5888	3.1788	2.1474	3.2442	1.0918	3.7444	2.1651
C2	2.3116		2.7656	1.5182	2.4105	1.4172	2.5888	1.0992	2.1474	3.1788	1.0918	3.2442	2.1651	3.7444
C3	1.5182	2.7656		2.3116	1.4172	2.4105	2.1474	3.1788	2.5888	1.0992	3.7444	2.1651	3.2442	1.0918
C4	2.7656	1.5182	2.3116		1.4172	2.4105	3.1788	2.1474	1.0992	2.5888	2.1651	3.7444	1.0918	3.2442
O5	2.4105	2.4105	1.4172	1.4172		2.8266	2.6812	2.6812	2.0724	2.0724	3.3594	3.3594	2.0243	2.0243
O6	1.4172	1.4172	2.4105	2.4105	2.8266		2.0724	2.0724	2.6812	2.6812	2.0243	2.0243	3.3594	3.3594
H7	1.0992	2.5888	2.1474	3.1788	2.6812	2.0724		2.3765	3.8701	3.0545	3.5749	1.7848	3.9613	2.4692
H8	2.5888	1.0992	3.1788	2.1474	2.6812	2.0724	2.3765		3.0545	3.8701	1.7848	3.5749	2.4692	3.9613
H9	3.1788	2.1474	2.5888	1.0992	2.0724	2.6812	3.8701	3.0545		2.3765	2.4692	3.9613	1.7848	3.5749
H10	2.1474	3.1788	1.0992	2.5888	2.0724	2.6812	3.0545	3.8701	2.3765		3.9613	2.4692	3.5749	1.7848
H11	3.2442	1.0918	3.7444	2.1651	3.3594	2.0243	3.5749	1.7848	2.4692	3.9613		4.0372	2.5450	4.7725
H12	1.0918	3.2442	2.1651	3.7444	3.3594	2.0243	1.7848	3.5749	3.9613	2.4692	4.0372		4.7725	2.5450
H13	3.7444	2.1651	3.2442	1.0918	2.0243	3.3594	3.9613	2.4692	1.7848	3.5749	2.5450	4.7725		4.0372
H14	2.1651	3.7444	1.0918	3.2442	2.0243	3.3594	2.4692	3.9613	3.5749	1.7848	4.7725	2.5450	4.0372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.362	C1	C3	H10	109.206
C1	C3	H14	111.053	C1	O6	C2	109.284
C2	C4	O5	110.362	C2	C4	H9	109.206
C2	C4	H13	111.053	C3	C1	O6	110.362
C3	C1	H7	109.206	C3	C1	H12	111.053
C3	O5	C4	109.284	C4	C2	O6	110.362
C4	C2	H8	109.206	C4	C2	H11	111.053
O5	C3	H10	110.246	O5	C3	H14	106.856
O5	C4	H9	110.246	O5	C4	H13	106.856
O6	C1	H7	110.246	O6	C1	H12	106.856
O6	C2	H8	110.246	O6	C2	H11	106.856
H7	C1	H12	109.092	H8	C2	H11	109.092
H9	C4	H13	109.092	H10	C3	H14	109.092

All results from a given calculation for C₄H₈O₂ (1,4-Dioxane)

using model chemistry: MP2/6-31G(2df,p)

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 (1,4-Dioxane)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₈O₂ (1,4-Dioxane)