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	-192.037549
Energy at 298.15K	-192.046629
HF Energy	-192.037549
Nuclear repulsion energy	132.769196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	2967	36.25
2	A'	3275	2956	30.93
3	A'	3212	2900	17.07
4	A'	3175	2866	69.82
5	A'	3165	2857	17.49
6	A'	1711	1544	0.57
7	A'	1692	1527	8.11
8	A'	1674	1511	6.22
9	A'	1635	1476	1.46
10	A'	1572	1419	10.04
11	A'	1548	1397	37.44
12	A'	1330	1200	43.31
13	A'	1223	1103	131.29
14	A'	1213	1095	5.11
15	A'	1056	953	6.82
16	A'	909	820	12.15
17	A'	476	430	1.60
18	A'	289	261	5.10
19	A"	3288	2968	33.87
20	A"	3210	2897	91.22
21	A"	3197	2885	38.42
22	A"	1675	1512	6.19
23	A"	1657	1495	4.36
24	A"	1432	1292	0.17
25	A"	1300	1174	12.62
26	A"	1262	1139	0.00
27	A"	919	830	0.55
28	A"	267	241	3.99
29	A"	215	194	1.88
30	A"	116	104	6.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.289	1.317	0.000
O2	0.000	0.692	0.000
C3	0.029	-0.744	0.000
C4	-1.422	-1.213	0.000
H5	1.121	2.383	0.000
H6	1.863	1.046	0.882
H7	1.863	1.046	-0.882
H8	0.553	-1.111	-0.879
H9	0.553	-1.111	0.879
H10	-1.479	-2.295	0.000
H11	-1.925	-0.829	0.878
H12	-1.925	-0.829	-0.878

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4321	2.4149	3.7076	1.0794	1.0861	1.0861	2.6843	2.6843	4.5499	3.9634	3.9634
O2	1.4321		1.4365	2.3771	2.0284	2.0907	2.0907	2.0803	2.0803	3.3331	2.6065	2.6065
C3	2.4149	1.4365		1.5253	3.3118	2.7092	2.7092	1.0863	1.0863	2.1633	2.1447	2.1447
C4	3.7076	2.3771	1.5253		4.4039	4.0823	4.0823	2.1636	2.1636	1.0837	1.0820	1.0820
H5	1.0794	2.0284	3.3118	4.4039		1.7651	1.7651	3.6469	3.6469	5.3515	4.5134	4.5134
H6	1.0861	2.0907	2.7092	4.0823	1.7651		1.7631	3.0763	2.5229	4.8061	4.2267	4.5783
H7	1.0861	2.0907	2.7092	4.0823	1.7651	1.7631		2.5229	3.0763	4.8061	4.5783	4.2267
H8	2.6843	2.0803	1.0863	2.1636	3.6469	3.0763	2.5229		1.7574	2.5100	3.0504	2.4939
H9	2.6843	2.0803	1.0863	2.1636	3.6469	2.5229	3.0763	1.7574		2.5100	2.4939	3.0504
H10	4.5499	3.3331	2.1633	1.0837	5.3515	4.8061	4.8061	2.5100	2.5100		1.7656	1.7656
H11	3.9634	2.6065	2.1447	1.0820	4.5134	4.2267	4.5783	3.0504	2.4939	1.7656		1.7556
H12	3.9634	2.6065	2.1447	1.0820	4.5134	4.5783	4.2267	2.4939	3.0504	1.7656	1.7556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.669	O2	C1	H5	106.888
O2	C1	H6	111.505	O2	C1	H7	111.505
O2	C3	C4	106.722	O2	C3	H8	110.325
O2	C3	H9	110.325	C3	C4	H10	110.892
C3	C4	H11	109.511	C3	C4	H12	109.511
C4	C3	H8	110.761	C4	C3	H9	110.761
H5	C1	H6	109.192	H5	C1	H7	109.192
H6	C1	H7	108.510	H8	C3	H9	107.967
H10	C4	H11	109.224	H10	C4	H12	109.224
H11	C4	H12	108.437

All results from a given calculation for CH₃OC₂H₅ (Ethane, methoxy-)

using model chemistry: HF/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	-0.250
2	O	-0.648
3	C	-0.065
4	C	-0.606
5	H	0.215
6	H	0.177
7	H	0.177
8	H	0.184
9	H	0.184
10	H	0.191
11	H	0.221
12	H	0.221

	x	y	z	Total
	1.448	-0.836	0.000	1.672
CHELPG
AIM
ESP

	x	y	z
x	5.048	0.652	0.000
y	0.652	5.381	0.000
z	0.000	0.000	4.500

<r²>	104.568
(<r²>)^1/2	10.226

All results from a given calculation for CH3OC2H5 (Ethane, methoxy-)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for CH₃OC₂H₅ (Ethane, methoxy-)