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	-233.624271
Energy at 298.15K	-233.635456
HF Energy	-233.624271
Nuclear repulsion energy	190.580500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3015	28.67
2	A₁	3071	2932	8.16
3	A₁	2981	2846	100.47
4	A₁	1544	1474	2.01
5	A₁	1504	1435	2.92
6	A₁	1459	1393	5.93
7	A₁	1400	1336	0.56
8	A₁	1194	1140	24.20
9	A₁	1082	1033	10.40
10	A₁	870	830	4.05
11	A₁	445	425	0.03
12	A₁	193	184	0.64
13	A₂	3159	3016	0.00
14	A₂	3006	2869	0.00
15	A₂	1485	1418	0.00
16	A₂	1299	1240	0.00
17	A₂	1176	1123	0.00
18	A₂	816	779	0.00
19	A₂	247	235	0.00
20	A₂	107	102	0.00
21	B₁	3159	3016	45.65
22	B₁	3002	2866	119.11
23	B₁	1485	1418	9.69
24	B₁	1305	1246	4.32
25	B₁	1208	1154	11.74
26	B₁	827	790	1.34
27	B₁	251	240	1.30
28	B₁	108	103	3.45
29	B₂	3158	3015	15.37
30	B₂	3071	2932	24.57
31	B₂	2969	2835	9.80
32	B₂	1520	1452	3.85
33	B₂	1500	1432	1.76
34	B₂	1414	1350	46.29
35	B₂	1383	1320	30.76
36	B₂	1204	1150	206.36
37	B₂	1105	1055	1.78
38	B₂	957	914	3.28
39	B₂	431	411	2.90

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.261
C2	0.000	1.169	-0.515
C3	0.000	-1.169	-0.515
C4	0.000	2.366	0.410
C5	0.000	-2.366	0.410
H6	0.885	1.190	-1.173
H7	-0.885	1.190	-1.173
H8	0.885	-1.190	-1.173
H9	-0.885	-1.190	-1.173
H10	0.000	3.294	-0.166
H11	0.000	-3.294	-0.166
H12	-0.885	2.354	1.050
H13	0.885	2.354	1.050
H14	0.885	-2.354	1.050
H15	-0.885	-2.354	1.050

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
O1		1.4026	1.4026	2.3707	2.3707	2.0628	2.0628	2.0628	2.0628	3.3218	3.3218	2.6360	2.6360	2.6360	2.6360
C2	1.4026		2.3372	1.5129	3.6535	1.1029	1.1029	2.6037	2.6037	2.1541	4.4764	2.1536	2.1536	3.9551	3.9551
C3	1.4026	2.3372		3.6535	1.5129	2.6037	2.6037	1.1029	1.1029	4.4764	2.1541	3.9551	3.9551	2.1536	2.1536
C4	2.3707	1.5129	3.6535		4.7319	2.1613	2.1613	3.9917	3.9917	1.0925	5.6895	1.0922	1.0922	4.8450	4.8450
C5	2.3707	3.6535	1.5129	4.7319		3.9917	3.9917	2.1613	2.1613	5.6895	1.0925	4.8450	4.8450	1.0922	1.0922
H6	2.0628	1.1029	2.6037	2.1613	3.9917		1.7690	2.3802	2.9656	2.4948	4.6804	3.0707	2.5098	4.1841	4.5428
H7	2.0628	1.1029	2.6037	2.1613	3.9917	1.7690		2.9656	2.3802	2.4948	4.6804	2.5098	3.0707	4.5428	4.1841
H8	2.0628	2.6037	1.1029	3.9917	2.1613	2.3802	2.9656		1.7690	4.6804	2.4948	4.5428	4.1841	2.5098	3.0707
H9	2.0628	2.6037	1.1029	3.9917	2.1613	2.9656	2.3802	1.7690		4.6804	2.4948	4.1841	4.5428	3.0707	2.5098
H10	3.3218	2.1541	4.4764	1.0925	5.6895	2.4948	2.4948	4.6804	4.6804		6.5885	1.7736	1.7736	5.8454	5.8454
H11	3.3218	4.4764	2.1541	5.6895	1.0925	4.6804	4.6804	2.4948	2.4948	6.5885		5.8454	5.8454	1.7736	1.7736
H12	2.6360	2.1536	3.9551	1.0922	4.8450	3.0707	2.5098	4.5428	4.1841	1.7736	5.8454		1.7695	5.0301	4.7086
H13	2.6360	2.1536	3.9551	1.0922	4.8450	2.5098	3.0707	4.1841	4.5428	1.7736	5.8454	1.7695		4.7086	5.0301
H14	2.6360	3.9551	2.1536	4.8450	1.0922	4.1841	4.5428	2.5098	3.0707	5.8454	1.7736	5.0301	4.7086		1.7695
H15	2.6360	3.9551	2.1536	4.8450	1.0922	4.5428	4.1841	3.0707	2.5098	5.8454	1.7736	4.7086	5.0301	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.750	O1	C2	H6	110.267
O1	C2	H7	110.267	O1	C3	C5	108.750
O1	C3	H8	110.267	O1	C3	H9	110.267
C2	O1	C3	112.854	C2	C4	H10	110.504
C2	C4	H12	110.481	C2	C4	H13	110.481
C3	C5	H11	110.504	C3	C5	H14	110.481
C3	C5	H15	110.481	C4	C2	H6	110.454
C4	C2	H7	110.454	C5	C3	H8	110.454
C5	C3	H9	110.454	H6	C2	H7	106.645
H8	C3	H9	106.645	H10	C4	H12	108.553
H10	C4	H13	108.553	H11	C5	H14	108.553
H11	C5	H15	108.553	H12	C4	H13	108.197
H14	C5	H15	108.197

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.271
2	C	-0.069
3	C	-0.069
4	C	-0.457
5	C	-0.457
6	H	0.108
7	H	0.108
8	H	0.108
9	H	0.108
10	H	0.140
11	H	0.140
12	H	0.152
13	H	0.152
14	H	0.152
15	H	0.152

<r²>	174.940
(<r²>)^1/2	13.226

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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