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	-307.682318
Energy at 298.15K	-307.693502
Nuclear repulsion energy	263.357860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3104	2993	0.00
2	A_g	2993	2886	0.00
3	A_g	1498	1444	0.00
4	A_g	1421	1370	0.00
5	A_g	1325	1277	0.00
6	A_g	1146	1105	0.00
7	A_g	1020	983	0.00
8	A_g	843	813	0.00
9	A_g	438	422	0.00
10	A_g	414	399	0.00
11	A_u	3103	2992	91.68
12	A_u	2986	2879	57.13
13	A_u	1486	1433	0.94
14	A_u	1392	1342	18.35
15	A_u	1279	1233	43.03
16	A_u	1143	1102	178.17
17	A_u	1108	1068	10.98
18	A_u	893	861	21.68
19	A_u	251	242	1.00
20	B_g	3103	2992	0.00
21	B_g	2996	2889	0.00
22	B_g	1484	1431	0.00
23	B_g	1359	1311	0.00
24	B_g	1236	1192	0.00
25	B_g	1138	1097	0.00
26	B_g	863	832	0.00
27	B_g	490	473	0.00
28	B_u	3104	2993	47.06
29	B_u	3001	2894	171.30
30	B_u	1492	1439	13.44
31	B_u	1406	1356	6.06
32	B_u	1315	1267	10.76
33	B_u	1062	1024	9.45
34	B_u	885	853	75.29
35	B_u	614	592	14.43
36	B_u	267	257	21.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.762	1.176
C2	0.000	0.762	-1.176
C3	0.000	-0.762	1.176
C4	0.000	-0.762	-1.176
O5	-0.633	-1.265	0.000
O6	0.633	1.265	0.000
H7	-1.035	1.136	1.231
H8	-1.035	1.136	-1.231
H9	1.035	-1.136	-1.231
H10	1.035	-1.136	1.231
H11	0.564	1.156	-2.027
H12	0.564	1.156	2.027
H13	-0.564	-1.156	-2.027
H14	-0.564	-1.156	2.027

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3530	1.5246	2.8037	2.4282	1.4277	1.1019	2.6469	3.2356	2.1628	3.2768	1.0941	3.7766	2.1732
C2	2.3530		2.8037	1.5246	2.4282	1.4277	2.6469	1.1019	2.1628	3.2356	1.0941	3.2768	2.1732	3.7766
C3	1.5246	2.8037		2.3530	1.4277	2.4282	2.1628	3.2356	2.6469	1.1019	3.7766	2.1732	3.2768	1.0941
C4	2.8037	1.5246	2.3530		1.4277	2.4282	3.2356	2.1628	1.1019	2.6469	2.1732	3.7766	1.0941	3.2768
O5	2.4282	2.4282	1.4277	1.4277		2.8298	2.7278	2.7278	2.0775	2.0775	3.3774	3.3774	2.0313	2.0313
O6	1.4277	1.4277	2.4282	2.4282	2.8298		2.0775	2.0775	2.7278	2.7278	2.0313	2.0313	3.3774	3.3774
H7	1.1019	2.6469	2.1628	3.2356	2.7278	2.0775		2.4614	3.9378	3.0737	3.6294	1.7868	4.0113	2.4719
H8	2.6469	1.1019	3.2356	2.1628	2.7278	2.0775	2.4614		3.0737	3.9378	1.7868	3.6294	2.4719	4.0113
H9	3.2356	2.1628	2.6469	1.1019	2.0775	2.7278	3.9378	3.0737		2.4614	2.4719	4.0113	1.7868	3.6294
H10	2.1628	3.2356	1.1019	2.6469	2.0775	2.7278	3.0737	3.9378	2.4614		4.0113	2.4719	3.6294	1.7868
H11	3.2768	1.0941	3.7766	2.1732	3.3774	2.0313	3.6294	1.7868	2.4719	4.0113		4.0545	2.5731	4.8020
H12	1.0941	3.2768	2.1732	3.7766	3.3774	2.0313	1.7868	3.6294	4.0113	2.4719	4.0545		4.8020	2.5731
H13	3.7766	2.1732	3.2768	1.0941	2.0313	3.3774	4.0113	2.4719	1.7868	3.6294	2.5731	4.8020		4.0545
H14	2.1732	3.7766	1.0941	3.2768	2.0313	3.3774	2.4719	4.0113	3.6294	1.7868	4.8020	2.5731	4.0545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.625	C1	C3	H10	109.814
C1	C3	H14	111.107	C1	O6	C2	110.987
C2	C4	O5	110.625	C2	C4	H9	109.814
C2	C4	H13	111.107	C3	C1	O6	110.625
C3	C1	H7	109.814	C3	C1	H12	111.107
C3	O5	C4	110.987	C4	C2	O6	110.625
C4	C2	H8	109.814	C4	C2	H11	111.107
O5	C3	H10	109.754	O5	C3	H14	106.571
O5	C4	H9	109.754	O5	C4	H13	106.571
O6	C1	H7	109.754	O6	C1	H12	106.571
O6	C2	H8	109.754	O6	C2	H11	106.571
H7	C1	H12	108.903	H8	C2	H11	108.903
H9	C4	H13	108.903	H10	C3	H14	108.903

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.093	0.081
2	C	-0.093	0.081
3	C	-0.093	0.051
4	C	-0.093	0.051
5	O	-0.360	-0.388
6	O	-0.360	-0.400
7	H	0.134	0.063
8	H	0.134	0.063
9	H	0.134	0.070
10	H	0.134	0.070
11	H	0.139	0.062
12	H	0.139	0.062
13	H	0.139	0.067
14	H	0.139	0.067

	x	y	z
x	7.384	-0.103	0.000
y	-0.103	7.664	0.000
z	0.000	0.000	9.117

<r²>	141.064
(<r²>)^1/2	11.877

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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