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	-307.290539
Energy at 298.15K	-307.299715
Nuclear repulsion energy	247.220937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3123	0.53
2	A₁	3096	3061	14.94
3	A₁	2952	2919	7.97
4	A₁	1645	1627	262.64
5	A₁	1466	1450	4.85
6	A₁	1435	1419	12.12
7	A₁	1373	1358	9.77
8	A₁	1189	1175	2.88
9	A₁	1137	1124	0.06
10	A₁	867	857	36.64
11	A₁	492	486	0.61
12	A₁	263	260	5.24
13	A₂	3020	2986	0.00
14	A₂	1442	1425	0.00
15	A₂	1133	1120	0.00
16	A₂	640	633	0.00
17	A₂	235	232	0.00
18	A₂	127	125	0.00
19	B₁	3021	2986	69.66
20	B₁	1441	1425	20.79
21	B₁	1138	1125	0.97
22	B₁	668	660	94.06
23	B₁	645	638	0.41
24	B₁	255	252	0.15
25	B₁	102	101	9.17
26	B₂	3244	3207	3.24
27	B₂	3096	3061	13.71
28	B₂	2952	2918	81.49
29	B₂	1459	1443	20.38
30	B₂	1438	1421	58.64
31	B₂	1300	1285	466.13
32	B₂	1173	1160	15.19
33	B₂	1034	1022	93.78
34	B₂	913	902	0.71
35	B₂	543	537	0.53
36	B₂	373	369	7.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.432
C2	0.000	0.000	0.075
H3	0.000	0.930	1.996
H4	0.000	-0.930	1.996
O5	0.000	1.086	-0.744
O6	0.000	-1.086	-0.744
C7	0.000	2.366	-0.110
C8	0.000	-2.366	-0.110
H9	0.000	3.100	-0.927
H10	0.000	-3.100	-0.927
H11	-0.903	2.501	0.513
H12	0.903	2.501	0.513
H13	0.903	-2.501	0.513
H14	-0.903	-2.501	0.513

	C1	C2	H3	H4	O5	O6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3568	1.0880	1.0880	2.4320	2.4320	2.8242	2.8242	3.8958	3.8958	2.8131	2.8131	2.8131	2.8131
C2	1.3568		2.1348	2.1348	1.3605	1.3605	2.3732	2.3732	3.2583	3.2583	2.6949	2.6949	2.6949	2.6949
H3	1.0880	2.1348		1.8600	2.7451	3.4024	2.5497	3.9118	3.6412	4.9791	2.3415	2.3415	3.8453	3.8453
H4	1.0880	2.1348	1.8600		3.4024	2.7451	3.9118	2.5497	4.9791	3.6412	3.8453	3.8453	2.3415	2.3415
O5	2.4320	1.3605	2.7451	3.4024		2.1726	1.4281	3.5100	2.0224	4.1906	2.0971	2.0971	3.9071	3.9071
O6	2.4320	1.3605	3.4024	2.7451	2.1726		3.5100	1.4281	4.1906	2.0224	3.9071	3.9071	2.0971	2.0971
C7	2.8242	2.3732	2.5497	3.9118	1.4281	3.5100		4.7320	1.0984	5.5270	1.1054	1.1054	4.9892	4.9892
C8	2.8242	2.3732	3.9118	2.5497	3.5100	1.4281	4.7320		5.5270	1.0984	4.9892	4.9892	1.1054	1.1054
H9	3.8958	3.2583	3.6412	4.9791	2.0224	4.1906	1.0984	5.5270		6.2007	1.8025	1.8025	5.8537	5.8537
H10	3.8958	3.2583	4.9791	3.6412	4.1906	2.0224	5.5270	1.0984	6.2007		5.8537	5.8537	1.8025	1.8025
H11	2.8131	2.6949	2.3415	3.8453	2.0971	3.9071	1.1054	4.9892	1.8025	5.8537		1.8052	5.3179	5.0022
H12	2.8131	2.6949	2.3415	3.8453	2.0971	3.9071	1.1054	4.9892	1.8025	5.8537	1.8052		5.0022	5.3179
H13	2.8131	2.6949	3.8453	2.3415	3.9071	2.0971	4.9892	1.1054	5.8537	1.8025	5.3179	5.0022		1.8052
H14	2.8131	2.6949	3.8453	2.3415	3.9071	2.0971	4.9892	1.1054	5.8537	1.8025	5.0022	5.3179	1.8052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	127.018	C1	C2	O6	127.018
C2	C1	H3	121.268	C2	C1	H4	121.268
C2	O5	C7	116.636	C2	O6	C8	116.636
H3	C1	H4	117.465	O5	C2	O6	105.964
O5	C7	H9	105.608	O5	C7	H11	111.095
O5	C7	H12	111.095	O6	C8	H10	105.608
O6	C8	H13	111.095	O6	C8	H14	111.095
H9	C7	H11	109.750	H9	C7	H12	109.750
H10	C8	H13	109.750	H10	C8	H14	109.750
H11	C7	H12	109.475	H13	C8	H14	109.475

All results from a given calculation for C₄H₈O₂ (Ethene, 1,1-dimethoxy-)

using model chemistry: PBEPBE/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
1	C	-0.243
2	C	0.061
3	H	0.145
4	H	0.145
5	O	-0.277
6	O	-0.277
7	C	-0.288
8	C	-0.288
9	H	0.173
10	H	0.173
11	H	0.169
12	H	0.169
13	H	0.169
14	H	0.169

<r²>	189.600
(<r²>)^1/2	13.770

All results from a given calculation for C4H8O2 (Ethene, 1,1-dimethoxy-)

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

States and conformations

All results from a given calculation for C₄H₈O₂ (Ethene, 1,1-dimethoxy-)