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	-305.840428
Energy at 298.15K	-305.849736
Nuclear repulsion energy	245.962277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3111	0.59
2	A₁	3172	3049	17.56
3	A₁	3035	2918	4.28
4	A₁	1701	1635	177.18
5	A₁	1571	1510	6.71
6	A₁	1522	1463	8.41
7	A₁	1463	1406	16.46
8	A₁	1211	1164	1.63
9	A₁	1132	1089	0.77
10	A₁	854	821	35.16
11	A₁	493	474	0.02
12	A₁	255	245	6.20
13	A₂	3096	2976	0.00
14	A₂	1547	1487	0.00
15	A₂	1165	1120	0.00
16	A₂	678	652	0.00
17	A₂	238	229	0.00
18	A₂	121	116	0.00
19	B₁	3097	2976	70.82
20	B₁	1547	1487	20.36
21	B₁	1170	1125	0.10
22	B₁	827	795	142.55
23	B₁	691	664	0.78
24	B₁	262	252	0.13
25	B₁	91	88	13.18
26	B₂	3317	3188	5.20
27	B₂	3172	3049	10.99
28	B₂	3035	2917	48.97
29	B₂	1566	1506	21.28
30	B₂	1513	1455	46.10
31	B₂	1349	1297	388.34
32	B₂	1196	1150	46.62
33	B₂	1053	1012	109.35
34	B₂	937	901	0.37
35	B₂	556	535	0.42
36	B₂	363	349	12.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.418
C2	0.000	0.000	0.078
H3	0.000	0.921	1.982
H4	0.000	-0.921	1.982
O5	0.000	1.094	-0.749
O6	0.000	-1.094	-0.749
C7	0.000	2.394	-0.101
C8	0.000	-2.394	-0.101
H9	0.000	3.120	-0.915
H10	0.000	-3.120	-0.915
H11	-0.894	2.528	0.521
H12	0.894	2.528	0.521
H13	0.894	-2.528	0.521
H14	-0.894	-2.528	0.521

	C1	C2	H3	H4	O5	O6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3399	1.0799	1.0799	2.4274	2.4274	2.8354	2.8354	3.8958	3.8958	2.8279	2.8279	2.8279	2.8279
C2	1.3399		2.1149	2.1149	1.3716	1.3716	2.4008	2.4008	3.2742	3.2742	2.7182	2.7182	2.7182	2.7182
H3	1.0799	2.1149		1.8419	2.7363	3.3939	2.5515	3.9152	3.6372	4.9721	2.3490	2.3490	3.8512	3.8512
H4	1.0799	2.1149	1.8419		3.3939	2.7363	3.9152	2.5515	4.9721	3.6372	3.8512	3.8512	2.3490	2.3490
O5	2.4274	1.3716	2.7363	3.3939		2.1885	1.4522	3.5479	2.0324	4.2174	2.1139	2.1139	3.9415	3.9415
O6	2.4274	1.3716	3.3939	2.7363	2.1885		3.5479	1.4522	4.2174	2.0324	3.9415	3.9415	2.1139	2.1139
C7	2.8354	2.4008	2.5515	3.9152	1.4522	3.5479		4.7881	1.0906	5.5737	1.0974	1.0974	5.0416	5.0416
C8	2.8354	2.4008	3.9152	2.5515	3.5479	1.4522	4.7881		5.5737	1.0906	5.0416	5.0416	1.0974	1.0974
H9	3.8958	3.2742	3.6372	4.9721	2.0324	4.2174	1.0906	5.5737		6.2398	1.7921	1.7921	5.8963	5.8963
H10	3.8958	3.2742	4.9721	3.6372	4.2174	2.0324	5.5737	1.0906	6.2398		5.8963	5.8963	1.7921	1.7921
H11	2.8279	2.7182	2.3490	3.8512	2.1139	3.9415	1.0974	5.0416	1.7921	5.8963		1.7877	5.3637	5.0570
H12	2.8279	2.7182	2.3490	3.8512	2.1139	3.9415	1.0974	5.0416	1.7921	5.8963	1.7877		5.0570	5.3637
H13	2.8279	2.7182	3.8512	2.3490	3.9415	2.1139	5.0416	1.0974	5.8963	1.7921	5.3637	5.0570		1.7877
H14	2.8279	2.7182	3.8512	2.3490	3.9415	2.1139	5.0416	1.0974	5.8963	1.7921	5.0570	5.3637	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	127.078	C1	C2	O6	127.078
C2	C1	H3	121.485	C2	C1	H4	121.485
C2	O5	C7	116.439	C2	O6	C8	116.439
H3	C1	H4	117.030	O5	C2	O6	105.845
O5	C7	H9	105.238	O5	C7	H11	111.253
O5	C7	H12	111.253	O6	C8	H10	105.238
O6	C8	H13	111.253	O6	C8	H14	111.253
H9	C7	H11	109.981	H9	C7	H12	109.981
H10	C8	H13	109.981	H10	C8	H14	109.981
H11	C7	H12	109.084	H13	C8	H14	109.084

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

using model chemistry: B3PW91/3-21G

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	-0.552
2	C	0.606
3	H	0.204
4	H	0.204
5	O	-0.527
6	O	-0.527
7	C	-0.386
8	C	-0.386
9	H	0.244
10	H	0.244
11	H	0.219
12	H	0.219
13	H	0.219
14	H	0.219

<r²>	190.908
(<r²>)^1/2	13.817

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

using model chemistry: B3PW91/3-21G

States and conformations

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