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	-305.937456
Energy at 298.15K	-305.947203
HF Energy	-305.937456
Nuclear repulsion energy	251.795468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3356	3042	1.12
2	A₁	3281	2974	36.75
3	A₁	3173	2876	8.34
4	A₁	1803	1634	393.90
5	A₁	1636	1483	5.50
6	A₁	1617	1465	11.64
7	A₁	1545	1401	42.94
8	A₁	1344	1218	5.96
9	A₁	1296	1175	0.33
10	A₁	968	877	47.69
11	A₁	539	489	0.61
12	A₁	284	257	5.96
13	A₂	3233	2931	0.00
14	A₂	1620	1469	0.00
15	A₂	1287	1167	0.00
16	A₂	744	675	0.00
17	A₂	252	228	0.00
18	A₂	149	135	0.00
19	B₁	3234	2931	80.45
20	B₁	1620	1468	16.09
21	B₁	1289	1169	5.64
22	B₁	850	771	105.15
23	B₁	764	693	2.59
24	B₁	266	241	0.37
25	B₁	104	94	10.28
26	B₂	3439	3117	7.06
27	B₂	3280	2973	26.29
28	B₂	3173	2876	69.12
29	B₂	1631	1478	32.37
30	B₂	1627	1474	43.55
31	B₂	1483	1344	597.75
32	B₂	1333	1208	8.10
33	B₂	1167	1058	156.48
34	B₂	1028	932	0.02
35	B₂	607	550	0.00
36	B₂	401	364	7.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.355
C2	0.000	0.000	-0.010
H3	0.000	0.892	1.871
H4	0.000	-0.892	1.871
O5	0.000	1.222	-0.778
O6	0.000	-1.222	-0.778
C7	0.000	2.500	-0.043
C8	0.000	-2.500	-0.043
H9	0.000	3.362	-0.627
H10	0.000	-3.362	-0.627
H11	-0.806	2.687	0.602
H12	0.806	2.687	0.602
H13	0.806	-2.687	0.602
H14	-0.806	-2.687	0.602

	C1	C2	H3	H4	O5	O6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3643	1.0303	1.0303	2.4583	2.4583	2.8644	2.8644	3.9026	3.9026	2.9045	2.9045	2.9045	2.9045
C2	1.3643		2.0810	2.0810	1.4439	1.4439	2.5004	2.5004	3.4181	3.4181	2.8713	2.8713	2.8713	2.8713
H3	1.0303	2.0810		1.7834	2.6695	3.3891	2.5000	3.8946	3.5131	4.9329	2.3414	2.3414	3.8816	3.8816
H4	1.0303	2.0810	1.7834		3.3891	2.6695	3.8946	2.5000	4.9329	3.5131	3.8816	3.8816	2.3414	2.3414
O5	2.4583	1.4439	2.6695	3.3891		2.4445	1.4743	3.7943	2.1448	4.5865	2.1681	2.1681	4.2235	4.2235
O6	2.4583	1.4439	3.3891	2.6695	2.4445		3.7943	1.4743	4.5865	2.1448	4.2235	4.2235	2.1681	2.1681
C7	2.8644	2.5004	2.5000	3.8946	1.4743	3.7943		5.0004	1.0410	5.8910	1.0491	1.0491	5.2890	5.2890
C8	2.8644	2.5004	3.8946	2.5000	3.7943	1.4743	5.0004		5.8910	1.0410	5.2890	5.2890	1.0491	1.0491
H9	3.9026	3.4181	3.5131	4.9329	2.1448	4.5865	1.0410	5.8910		6.7235	1.6176	1.6176	6.2250	6.2250
H10	3.9026	3.4181	4.9329	3.5131	4.5865	2.1448	5.8910	1.0410	6.7235		6.2250	6.2250	1.6176	1.6176
H11	2.9045	2.8713	2.3414	3.8816	2.1681	4.2235	1.0491	5.2890	1.6176	6.2250		1.6116	5.6107	5.3743
H12	2.9045	2.8713	2.3414	3.8816	2.1681	4.2235	1.0491	5.2890	1.6176	6.2250	1.6116		5.3743	5.6107
H13	2.9045	2.8713	3.8816	2.3414	4.2235	2.1681	5.2890	1.0491	6.2250	1.6176	5.6107	5.3743		1.6116
H14	2.9045	2.8713	3.8816	2.3414	4.2235	2.1681	5.2890	1.0491	6.2250	1.6176	5.3743	5.6107	1.6116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	122.165	C1	C2	O6	122.165
C2	C1	H3	120.057	C2	C1	H4	120.057
C2	O5	C7	117.926	C2	O6	C8	117.926
H3	C1	H4	119.887	O5	C2	O6	115.670
O5	C7	H9	115.945	O5	C7	H11	117.462
O5	C7	H12	117.462	O6	C8	H10	115.945
O6	C8	H13	117.462	O6	C8	H14	117.462
H9	C7	H11	101.408	H9	C7	H12	101.408
H10	C8	H13	101.408	H10	C8	H14	101.408
H11	C7	H12	100.357	H13	C8	H14	100.357

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

using model chemistry: HF/Def2TZVPP

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	-0.323
2	C	0.477
3	H	0.051
4	H	0.051
5	O	-0.359
6	O	-0.359
7	C	-0.000
8	C	-0.000
9	H	0.088
10	H	0.088
11	H	0.071
12	H	0.071
13	H	0.071
14	H	0.071

<r²>	184.744
(<r²>)^1/2	13.592

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

using model chemistry: HF/Def2TZVPP

States and conformations

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