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	-306.702417
Energy at 298.15K	-306.711830
HF Energy	-305.802029
Nuclear repulsion energy	248.933582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	3080	0.99
2	A₁	3225	3027	21.83
3	A₁	3093	2903	6.09
4	A₁	1778	1668	218.65
5	A₁	1573	1476	3.57
6	A₁	1537	1442	7.79
7	A₁	1477	1386	8.44
8	A₁	1264	1187	5.15
9	A₁	1222	1147	0.41
10	A₁	917	861	49.20
11	A₁	512	480	0.32
12	A₁	279	262	4.80
13	A₂	3165	2971	0.00
14	A₂	1551	1456	0.00
15	A₂	1211	1136	0.00
16	A₂	692	650	0.00
17	A₂	256	241	0.00
18	A₂	119	112	0.00
19	B₁	3166	2971	67.39
20	B₁	1551	1456	12.61
21	B₁	1215	1140	2.39
22	B₁	703	660	73.30
23	B₁	666	625	24.75
24	B₁	275	258	0.04
25	B₁	93	87	10.41
26	B₂	3363	3156	4.33
27	B₂	3225	3027	15.22
28	B₂	3093	2903	48.07
29	B₂	1569	1473	14.76
30	B₂	1542	1447	49.53
31	B₂	1413	1326	478.11
32	B₂	1253	1176	13.41
33	B₂	1114	1045	87.38
34	B₂	975	915	0.62
35	B₂	572	537	0.12
36	B₂	396	372	7.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.416
C2	0.000	0.000	0.075
H3	0.000	0.920	1.980
H4	0.000	-0.920	1.980
O5	0.000	1.081	-0.740
O6	0.000	-1.081	-0.740
C7	0.000	2.351	-0.107
C8	0.000	-2.351	-0.107
H9	0.000	3.081	-0.915
H10	0.000	-3.081	-0.915
H11	-0.894	2.482	0.512
H12	0.894	2.482	0.512
H13	0.894	-2.482	0.512
H14	-0.894	-2.482	0.512

	C1	C2	H3	H4	O5	O6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3413	1.0792	1.0792	2.4125	2.4125	2.8014	2.8014	3.8642	3.8642	2.7893	2.7893	2.7893	2.7893
C2	1.3413		2.1157	2.1157	1.3540	1.3540	2.3582	2.3582	3.2367	3.2367	2.6745	2.6745	2.6745	2.6745
H3	1.0792	2.1157		1.8406	2.7254	3.3773	2.5303	3.8804	3.6131	4.9394	2.3228	2.3228	3.8123	3.8123
H4	1.0792	2.1157	1.8406		3.3773	2.7254	3.8804	2.5303	4.9394	3.6131	3.8123	3.8123	2.3228	2.3228
O5	2.4125	1.3540	2.7254	3.3773		2.1615	1.4198	3.4901	2.0083	4.1659	2.0816	2.0816	3.8813	3.8813
O6	2.4125	1.3540	3.3773	2.7254	2.1615		3.4901	1.4198	4.1659	2.0083	3.8813	3.8813	2.0816	2.0816
C7	2.8014	2.3582	2.5303	3.8804	1.4198	3.4901		4.7025	1.0897	5.4925	1.0953	1.0953	4.9544	4.9544
C8	2.8014	2.3582	3.8804	2.5303	3.4901	1.4198	4.7025		5.4925	1.0897	4.9544	4.9544	1.0953	1.0953
H9	3.8642	3.2367	3.6131	4.9394	2.0083	4.1659	1.0897	5.4925		6.1628	1.7878	1.7878	5.8132	5.8132
H10	3.8642	3.2367	4.9394	3.6131	4.1659	2.0083	5.4925	1.0897	6.1628		5.8132	5.8132	1.7878	1.7878
H11	2.7893	2.6745	2.3228	3.8123	2.0816	3.8813	1.0953	4.9544	1.7878	5.8132		1.7888	5.2772	4.9647
H12	2.7893	2.6745	2.3228	3.8123	2.0816	3.8813	1.0953	4.9544	1.7878	5.8132	1.7888		4.9647	5.2772
H13	2.7893	2.6745	3.8123	2.3228	3.8813	2.0816	4.9544	1.0953	5.8132	1.7878	5.2772	4.9647		1.7888
H14	2.7893	2.6745	3.8123	2.3228	3.8813	2.0816	4.9544	1.0953	5.8132	1.7878	4.9647	5.2772	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	127.039	C1	C2	O6	127.039
C2	C1	H3	121.492	C2	C1	H4	121.492
C2	O5	C7	116.444	C2	O6	C8	116.444
H3	C1	H4	117.015	O5	C2	O6	105.922
O5	C7	H9	105.559	O5	C7	H11	111.055
O5	C7	H12	111.055	O6	C8	H10	105.559
O6	C8	H13	111.055	O6	C8	H14	111.055
H9	C7	H11	109.813	H9	C7	H12	109.813
H10	C8	H13	109.813	H10	C8	H14	109.813
H11	C7	H12	109.480	H13	C8	H14	109.480

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

using model chemistry: MP3/6-31G*

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 (Ethene, 1,1-dimethoxy-)

using model chemistry: MP3/6-31G*

States and conformations

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