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	-233.481461
Energy at 298.15K	-233.473612
HF Energy	-233.684028
Nuclear repulsion energy	189.720925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3118	3009	34.41
2	A₁	3044	2938	8.51
3	A₁	2953	2850	102.63
4	A₁	1542	1488	1.09
5	A₁	1501	1449	2.28
6	A₁	1454	1403	6.59
7	A₁	1403	1354	0.24
8	A₁	1180	1139	20.27
9	A₁	1057	1020	9.78
10	A₁	858	828	5.97
11	A₁	441	426	0.05
12	A₁	192	185	0.62
13	A₂	3120	3011	0.00
14	A₂	2969	2865	0.00
15	A₂	1484	1432	0.00
16	A₂	1293	1247	0.00
17	A₂	1174	1133	0.00
18	A₂	817	789	0.00
19	A₂	246	237	0.00
20	A₂	107	103	0.00
21	B₁	3120	3011	54.49
22	B₁	2967	2863	125.34
23	B₁	1484	1432	7.71
24	B₁	1299	1254	3.90
25	B₁	1206	1164	11.38
26	B₁	828	799	0.69
27	B₁	250	241	1.35
28	B₁	107	103	3.42
29	B₂	3118	3009	17.97
30	B₂	3044	2937	26.67
31	B₂	2940	2837	10.81
32	B₂	1519	1466	3.80
33	B₂	1498	1446	2.23
34	B₂	1411	1362	29.40
35	B₂	1384	1336	45.62
36	B₂	1168	1127	205.25
37	B₂	1094	1056	7.61
38	B₂	945	912	4.86
39	B₂	429	414	2.46

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.256
C2	0.000	1.179	-0.519
C3	0.000	-1.179	-0.519
C4	0.000	2.377	0.415
C5	0.000	-2.377	0.415
H6	0.886	1.203	-1.178
H7	-0.886	1.203	-1.178
H8	0.886	-1.203	-1.178
H9	-0.886	-1.203	-1.178
H10	0.000	3.309	-0.158
H11	0.000	-3.309	-0.158
H12	-0.886	2.363	1.057
H13	0.886	2.363	1.057
H14	0.886	-2.363	1.057
H15	-0.886	-2.363	1.057

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
O1		1.4111	1.4111	2.3823	2.3823	2.0707	2.0707	2.0707	2.0707	3.3349	3.3349	2.6473	2.6473	2.6473	2.6473
C2	1.4111		2.3578	1.5196	3.6767	1.1042	1.1042	2.6249	2.6249	2.1608	4.5026	2.1611	2.1611	3.9764	3.9764
C3	1.4111	2.3578		3.6767	1.5196	2.6249	2.6249	1.1042	1.1042	4.5026	2.1608	3.9764	3.9764	2.1611	2.1611
C4	2.3823	1.5196	3.6767		4.7539	2.1686	2.1686	4.0171	4.0171	1.0942	5.7149	1.0938	1.0938	4.8642	4.8642
C5	2.3823	3.6767	1.5196	4.7539		4.0171	4.0171	2.1686	2.1686	5.7149	1.0942	4.8642	4.8642	1.0938	1.0938
H6	2.0707	1.1042	2.6249	2.1686	4.0171		1.7717	2.4052	2.9873	2.5028	4.7098	3.0788	2.5179	4.2078	4.5656
H7	2.0707	1.1042	2.6249	2.1686	4.0171	1.7717		2.9873	2.4052	2.5028	4.7098	2.5179	3.0788	4.5656	4.2078
H8	2.0707	2.6249	1.1042	4.0171	2.1686	2.4052	2.9873		1.7717	4.7098	2.5028	4.5656	4.2078	2.5179	3.0788
H9	2.0707	2.6249	1.1042	4.0171	2.1686	2.9873	2.4052	1.7717		4.7098	2.5028	4.2078	4.5656	3.0788	2.5179
H10	3.3349	2.1608	4.5026	1.0942	5.7149	2.5028	2.5028	4.7098	4.7098		6.6183	1.7763	1.7763	5.8676	5.8676
H11	3.3349	4.5026	2.1608	5.7149	1.0942	4.7098	4.7098	2.5028	2.5028	6.6183		5.8676	5.8676	1.7763	1.7763
H12	2.6473	2.1611	3.9764	1.0938	4.8642	3.0788	2.5179	4.5656	4.2078	1.7763	5.8676		1.7719	5.0466	4.7254
H13	2.6473	2.1611	3.9764	1.0938	4.8642	2.5179	3.0788	4.2078	4.5656	1.7763	5.8676	1.7719		4.7254	5.0466
H14	2.6473	3.9764	2.1611	4.8642	1.0938	4.2078	4.5656	2.5179	3.0788	5.8676	1.7763	5.0466	4.7254		1.7719
H15	2.6473	3.9764	2.1611	4.8642	1.0938	4.5656	4.2078	3.0788	2.5179	5.8676	1.7763	4.7254	5.0466	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.731	O1	C2	H6	110.448
O1	C2	H7	110.448	O1	C3	C5	108.731
O1	C3	H8	110.448	O1	C3	H9	110.448
C2	O1	C3	113.852	C2	C4	H10	110.531
C2	C4	H12	110.441	C2	C4	H13	110.441
C3	C5	H11	110.531	C3	C5	H14	110.441
C3	C5	H15	110.441	C4	C2	H6	110.246
C4	C2	H7	110.246	C5	C3	H8	110.246
C5	C3	H9	110.246	H6	C2	H7	106.718
H8	C3	H9	106.718	H10	C4	H12	108.568
H10	C4	H13	108.568	H11	C5	H14	108.568
H11	C5	H15	108.568	H12	C4	H13	108.222
H14	C5	H15	108.222

All results from a given calculation for C₄H₁₀O (Ethoxy ethane)

using model chemistry: G4

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	O	-0.238
2	C	-0.025
3	C	-0.025
4	C	-0.383
5	C	-0.383
6	H	0.082
7	H	0.082
8	H	0.082
9	H	0.082
10	H	0.112
11	H	0.112
12	H	0.125
13	H	0.125
14	H	0.125
15	H	0.125

<r²>	176.736
(<r²>)^1/2	13.294

All results from a given calculation for C4H10O (Ethoxy ethane)

using model chemistry: G4

States and conformations

All results from a given calculation for C₄H₁₀O (Ethoxy ethane)