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	-305.944539
Energy at 298.15K	-305.956093
HF Energy	-305.944539
Nuclear repulsion energy	267.044731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3232	2924	0.00
2	A_g	3134	2835	0.00
3	A_g	1637	1480	0.00
4	A_g	1568	1418	0.00
5	A_g	1443	1306	0.00
6	A_g	1261	1140	0.00
7	A_g	1113	1007	0.00
8	A_g	919	832	0.00
9	A_g	469	424	0.00
10	A_g	440	398	0.00
11	A_u	3229	2921	138.35
12	A_u	3125	2827	46.00
13	A_u	1621	1466	0.36
14	A_u	1528	1383	28.55
15	A_u	1398	1264	87.04
16	A_u	1284	1161	219.04
17	A_u	1212	1097	6.96
18	A_u	966	873	24.23
19	A_u	268	242	0.87
20	B_g	3228	2920	0.00
21	B_g	3135	2836	0.00
22	B_g	1616	1462	0.00
23	B_g	1487	1345	0.00
24	B_g	1349	1220	0.00
25	B_g	1276	1154	0.00
26	B_g	941	851	0.00
27	B_g	534	483	0.00
28	B_u	3231	2923	67.78
29	B_u	3143	2844	185.97
30	B_u	1630	1475	10.10
31	B_u	1544	1397	6.86
32	B_u	1435	1298	17.90
33	B_u	1154	1044	13.81
34	B_u	984	890	83.37
35	B_u	670	606	18.97
36	B_u	283	256	22.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.758	1.163
C2	0.000	0.758	-1.163
C3	0.000	-0.758	1.163
C4	0.000	-0.758	-1.163
O5	-0.606	-1.246	0.000
O6	0.606	1.246	0.000
H7	-1.022	1.125	1.230
H8	-1.022	1.125	-1.230
H9	1.022	-1.125	-1.230
H10	1.022	-1.125	1.230
H11	0.559	1.142	-2.005
H12	0.559	1.142	2.005
H13	-0.559	-1.142	-2.005
H14	-0.559	-1.142	2.005

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3256	1.5159	2.7760	2.3952	1.3992	1.0884	2.6277	3.2119	2.1438	3.2394	1.0813	3.7359	2.1523
C2	2.3256		2.7760	1.5159	2.3952	1.3992	2.6277	1.0884	2.1438	3.2119	1.0813	3.2394	2.1523	3.7359
C3	1.5159	2.7760		2.3256	1.3992	2.3952	2.1438	3.2119	2.6277	1.0884	3.7359	2.1523	3.2394	1.0813
C4	2.7760	1.5159	2.3256		1.3992	2.3952	3.2119	2.1438	1.0884	2.6277	2.1523	3.7359	1.0813	3.2394
O5	2.3952	2.3952	1.3992	1.3992		2.7719	2.7038	2.7038	2.0443	2.0443	3.3290	3.3290	2.0080	2.0080
O6	1.3992	1.3992	2.3952	2.3952	2.7719		2.0443	2.0443	2.7038	2.7038	2.0080	2.0080	3.3290	3.3290
H7	1.0884	2.6277	2.1438	3.2119	2.7038	2.0443		2.4597	3.9110	3.0406	3.6006	1.7613	3.9773	2.4406
H8	2.6277	1.0884	3.2119	2.1438	2.7038	2.0443	2.4597		3.0406	3.9110	1.7613	3.6006	2.4406	3.9773
H9	3.2119	2.1438	2.6277	1.0884	2.0443	2.7038	3.9110	3.0406		2.4597	2.4406	3.9773	1.7613	3.6006
H10	2.1438	3.2119	1.0884	2.6277	2.0443	2.7038	3.0406	3.9110	2.4597		3.9773	2.4406	3.6006	1.7613
H11	3.2394	1.0813	3.7359	2.1523	3.3290	2.0080	3.6006	1.7613	2.4406	3.9773		4.0095	2.5436	4.7483
H12	1.0813	3.2394	2.1523	3.7359	3.3290	2.0080	1.7613	3.6006	3.9773	2.4406	4.0095		4.7483	2.5436
H13	3.7359	2.1523	3.2394	1.0813	2.0080	3.3290	3.9773	2.4406	1.7613	3.6006	2.5436	4.7483		4.0095
H14	2.1523	3.7359	1.0813	3.2394	2.0080	3.3290	2.4406	3.9773	3.6006	1.7613	4.7483	2.5436	4.0095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.431	C1	C3	H10	109.717
C1	C3	H14	110.819	C1	O6	C2	112.405
C2	C4	O5	110.431	C2	C4	H9	109.717
C2	C4	H13	110.819	C3	C1	O6	110.431
C3	C1	H7	109.717	C3	C1	H12	110.819
C3	O5	C4	112.405	C4	C2	O6	110.431
C4	C2	H8	109.717	C4	C2	H11	110.819
O5	C3	H10	109.894	O5	C3	H14	107.400
O5	C4	H9	109.894	O5	C4	H13	107.400
O6	C1	H7	109.894	O6	C1	H12	107.400
O6	C2	H8	109.894	O6	C2	H11	107.400
H7	C1	H12	108.532	H8	C2	H11	108.532
H9	C4	H13	108.532	H10	C3	H14	108.532

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

using model chemistry: HF/daug-cc-pVTZ

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	C	-0.677
2	C	-0.677
3	C	-0.677
4	C	-0.677
5	O	-0.866
6	O	-0.866
7	H	0.626
8	H	0.626
9	H	0.626
10	H	0.626
11	H	0.485
12	H	0.485
13	H	0.485
14	H	0.485

	x	y	z
x	6.921	-0.063	0.000
y	-0.063	7.300	0.000
z	0.000	0.000	8.595

<r²>	137.779
(<r²>)^1/2	11.738

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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