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	-233.631892
Energy at 298.15K	-233.643082
HF Energy	-233.631892
Nuclear repulsion energy	189.962106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3020	34.46
2	A₁	3066	2938	7.28
3	A₁	2994	2869	115.32
4	A₁	1513	1450	3.67
5	A₁	1480	1418	4.06
6	A₁	1442	1382	4.61
7	A₁	1381	1323	0.62
8	A₁	1184	1135	22.43
9	A₁	1085	1039	14.29
10	A₁	865	829	5.25
11	A₁	442	424	0.04
12	A₁	195	186	0.74
13	A₂	3155	3024	0.00
14	A₂	3023	2896	0.00
15	A₂	1462	1401	0.00
16	A₂	1286	1232	0.00
17	A₂	1160	1112	0.00
18	A₂	811	777	0.00
19	A₂	246	236	0.00
20	A₂	105	100	0.00
21	B₁	3155	3024	53.92
22	B₁	3019	2893	111.75
23	B₁	1462	1401	12.74
24	B₁	1294	1240	4.27
25	B₁	1190	1140	10.19
26	B₁	824	790	1.10
27	B₁	249	239	1.16
28	B₁	109	105	4.28
29	B₂	3151	3020	15.36
30	B₂	3066	2938	32.02
31	B₂	2983	2858	11.22
32	B₂	1496	1434	1.61
33	B₂	1477	1416	0.76
34	B₂	1401	1343	43.76
35	B₂	1361	1304	19.32
36	B₂	1185	1135	214.01
37	B₂	1104	1058	0.48
38	B₂	956	916	4.79
39	B₂	433	415	2.90

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.268
C2	0.000	1.175	-0.513
C3	0.000	-1.175	-0.513
C4	0.000	2.375	0.406
C5	0.000	-2.375	0.406
H6	0.889	1.188	-1.169
H7	-0.889	1.188	-1.169
H8	0.889	-1.188	-1.169
H9	-0.889	-1.188	-1.169
H10	0.000	3.302	-0.183
H11	0.000	-3.302	-0.183
H12	-0.889	2.372	1.047
H13	0.889	2.372	1.047
H14	0.889	-2.372	1.047
H15	-0.889	-2.372	1.047

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
O1		1.4111	1.4111	2.3794	2.3794	2.0661	2.0661	2.0661	2.0661	3.3323	3.3323	2.6500	2.6500	2.6500	2.6500
C2	1.4111		2.3502	1.5116	3.6675	1.1055	1.1055	2.6087	2.6087	2.1521	4.4889	2.1580	2.1580	3.9755	3.9755
C3	1.4111	2.3502		3.6675	1.5116	2.6087	2.6087	1.1055	1.1055	4.4889	2.1521	3.9755	3.9755	2.1580	2.1580
C4	2.3794	1.5116	3.6675		4.7509	2.1638	2.1638	3.9961	3.9961	1.0972	5.7075	1.0965	1.0965	4.8721	4.8721
C5	2.3794	3.6675	1.5116	4.7509		3.9961	3.9961	2.1638	2.1638	5.7075	1.0972	4.8721	4.8721	1.0965	1.0965
H6	2.0661	1.1055	2.6087	2.1638	3.9961		1.7790	2.3757	2.9680	2.4966	4.6819	3.0787	2.5129	4.1933	4.5549
H7	2.0661	1.1055	2.6087	2.1638	3.9961	1.7790		2.9680	2.3757	2.4966	4.6819	2.5129	3.0787	4.5549	4.1933
H8	2.0661	2.6087	1.1055	3.9961	2.1638	2.3757	2.9680		1.7790	4.6819	2.4966	4.5549	4.1933	2.5129	3.0787
H9	2.0661	2.6087	1.1055	3.9961	2.1638	2.9680	2.3757	1.7790		4.6819	2.4966	4.1933	4.5549	3.0787	2.5129
H10	3.3323	2.1521	4.4889	1.0972	5.7075	2.4966	2.4966	4.6819	4.6819		6.6033	1.7799	1.7799	5.8728	5.8728
H11	3.3323	4.4889	2.1521	5.7075	1.0972	4.6819	4.6819	2.4966	2.4966	6.6033		5.8728	5.8728	1.7799	1.7799
H12	2.6500	2.1580	3.9755	1.0965	4.8721	3.0787	2.5129	4.5549	4.1933	1.7799	5.8728		1.7784	5.0657	4.7433
H13	2.6500	2.1580	3.9755	1.0965	4.8721	2.5129	3.0787	4.1933	4.5549	1.7799	5.8728	1.7784		4.7433	5.0657
H14	2.6500	3.9755	2.1580	4.8721	1.0965	4.1933	4.5549	2.5129	3.0787	5.8728	1.7799	5.0657	4.7433		1.7784
H15	2.6500	3.9755	2.1580	4.8721	1.0965	4.5549	4.1933	3.0787	2.5129	5.8728	1.7799	4.7433	5.0657	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.953	O1	C2	H6	109.774
O1	C2	H7	109.774	O1	C3	C5	108.953
O1	C3	H8	109.774	O1	C3	H9	109.774
C2	O1	C3	112.763	C2	C4	H10	110.152
C2	C4	H12	110.662	C2	C4	H13	110.662
C3	C5	H11	110.152	C3	C5	H14	110.662
C3	C5	H15	110.662	C4	C2	H6	110.587
C4	C2	H7	110.587	C5	C3	H8	110.587
C5	C3	H9	110.587	H6	C2	H7	107.148
H8	C3	H9	107.148	H10	C4	H12	108.459
H10	C4	H13	108.459	H11	C5	H14	108.459
H11	C5	H15	108.459	H12	C4	H13	108.375
H14	C5	H15	108.375

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.606
2	C	0.728
3	C	0.728
4	C	0.366
5	C	0.366
6	H	-0.246
7	H	-0.246
8	H	-0.246
9	H	-0.246
10	H	-0.097
11	H	-0.097
12	H	-0.101
13	H	-0.101
14	H	-0.101
15	H	-0.101

<r²>	176.533
(<r²>)^1/2	13.287

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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