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	-232.282173
Energy at 298.15K
HF Energy	-232.282173
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3160	12.48
2	A	3135	3073	0.80
3	A	3090	3029	33.35
4	A	3084	3023	36.82
5	A	3079	3019	25.53
6	A	3006	2947	19.93
7	A	2982	2923	57.00
8	A	2944	2886	64.46
9	A	1692	1659	135.59
10	A	1522	1493	8.40
11	A	1502	1473	4.66
12	A	1487	1458	4.80
13	A	1435	1407	5.21
14	A	1411	1384	35.27
15	A	1382	1355	59.94
16	A	1333	1307	5.13
17	A	1288	1263	0.08
18	A	1205	1182	203.52
19	A	1168	1145	5.90
20	A	1131	1109	122.60
21	A	1070	1049	50.47
22	A	973	954	5.61
23	A	948	930	18.08
24	A	840	824	5.28
25	A	816	800	0.48
26	A	776	761	50.63
27	A	681	668	3.14
28	A	489	480	3.71
29	A	432	423	1.40
30	A	253	248	0.52
31	A	204	200	0.34
32	A	81	80	2.77
33	A	34i	33i	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-2.460	-0.294	0.017
H2	-2.513	-1.380	0.071
H3	-3.388	0.273	-0.007
C4	-1.284	0.350	-0.027
H5	-1.220	1.443	-0.080
O6	-0.085	-0.307	-0.021
C7	1.075	0.539	0.038
H8	1.056	1.131	0.971
H9	1.065	1.245	-0.812
C10	2.307	-0.352	-0.012
H11	2.311	-1.051	0.835
H12	2.323	-0.934	-0.943
H13	3.218	0.262	0.035

	C1	H2	H3	C4	H5	O6	C7	H8	H9	C10	H11	H12	H13
C1		1.0892	1.0876	1.3410	2.1356	2.3748	3.6317	3.9114	3.9339	4.7670	4.8996	4.9204	5.7047
H2	1.0892		1.8720	2.1247	3.1087	2.6563	4.0697	4.4560	4.5246	4.9293	4.8958	4.9620	5.9618
H3	1.0876	1.8720		2.1050	2.4639	3.3530	4.4710	4.6301	4.6276	5.7286	5.9112	5.9118	6.6056
C4	1.3410	2.1247	2.1050		1.0959	1.3671	2.3678	2.6611	2.6332	3.6589	3.9540	3.9375	4.5033
H5	2.1356	3.1087	2.4639	1.0959		2.0864	2.4698	2.5263	2.4075	3.9579	4.4192	4.3535	4.5940
O6	2.3748	2.6563	3.3530	1.3671	2.0864		1.4373	2.0866	2.0869	2.3925	2.6514	2.6544	3.3521
C7	3.6317	4.0697	4.4710	2.3678	2.4698	1.4373		1.1047	1.1050	1.5209	2.1659	2.1663	2.1605
H8	3.9114	4.4560	4.6301	2.6611	2.5263	2.0866	1.1047		1.7863	2.1750	2.5215	3.0883	2.5114
H9	3.9339	4.5246	4.6276	2.6332	2.4075	2.0869	1.1050	1.7863		2.1750	3.0881	2.5198	2.5136
C10	4.7670	4.9293	5.7286	3.6589	3.9579	2.3925	1.5209	2.1750	2.1750		1.0984	1.0985	1.0994
H11	4.8996	4.8958	5.9112	3.9540	4.4192	2.6514	2.1659	2.5215	3.0881	1.0984		1.7820	1.7849
H12	4.9204	4.9620	5.9118	3.9375	4.3535	2.6544	2.1663	3.0883	2.5198	1.0985	1.7820		1.7852
H13	5.7047	5.9618	6.6056	4.5033	4.5940	3.3521	2.1605	2.5114	2.5136	1.0994	1.7849	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	122.163	C1	C4	O6	122.605
H2	C1	H3	118.614	H2	C1	C4	121.468
H3	C1	C4	119.914	C4	O6	C7	115.543
H5	C4	O6	115.220	O6	C7	H8	109.562
O6	C7	H9	109.614	O6	C7	C10	108.238
C7	C10	H11	110.453	C7	C10	H12	110.470
C7	C10	H13	110.355	H8	C7	H9	107.707
H8	C7	C10	110.873	H9	C7	C10	110.839
H11	C10	H12	108.367	H11	C10	H13	108.531
H12	C10	H13	108.601

All results from a given calculation for C₂H₃OC₂H₅ (Ethene, ethoxy-)

using model chemistry: B97D3/6-31G*

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

Number	Element	Mulliken
1	C	-0.407
2	H	0.148
3	H	0.142
4	C	0.166
5	H	0.124
6	O	-0.433
7	C	-0.043
8	H	0.142
9	H	0.140
10	C	-0.470
11	H	0.169
12	H	0.169
13	H	0.152

	x	y	z	Total
	1.202	1.265	0.030	1.745
CHELPG
AIM
ESP

	x	y	z
x	10.432	0.774	-0.032
y	0.774	6.617	-0.084
z	-0.032	-0.084	4.645

<r²>	163.560
(<r²>)^1/2	12.789

All results from a given calculation for C2H3OC2H5 (Ethene, ethoxy-)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₂H₃OC₂H₅ (Ethene, ethoxy-)