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	-231.384901
Energy at 298.15K
HF Energy	-231.860461
Nuclear repulsion energy	186.228912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3158	28.61
2	A'	3145	3145	29.56
3	A'	3100	3100	16.12
4	A'	3072	3072	21.15
5	A'	3020	3020	57.73
6	A'	3003	3003	28.91
7	A'	1614	1614	0.51
8	A'	1598	1598	12.61
9	A'	1591	1591	3.26
10	A'	1578	1578	3.27
11	A'	1529	1529	2.23
12	A'	1484	1484	10.91
13	A'	1444	1444	22.10
14	A'	1381	1381	2.35
15	A'	1223	1223	16.35
16	A'	1154	1154	3.59
17	A'	1105	1105	112.34
18	A'	1039	1039	0.25
19	A'	930	930	1.82
20	A'	909	909	19.08
21	A'	426	426	1.29
22	A'	407	407	3.26
23	A'	186	186	2.48
24	A"	3153	3153	51.46
25	A"	3124	3124	2.81
26	A"	3060	3060	66.89
27	A"	3033	3033	54.80
28	A"	1590	1590	8.52
29	A"	1573	1573	6.21
30	A"	1371	1371	0.05
31	A"	1308	1308	0.50
32	A"	1219	1219	2.73
33	A"	1174	1174	0.25
34	A"	953	953	2.17
35	A"	805	805	2.99
36	A"	247	247	0.97
37	A"	240	240	2.93
38	A"	122	122	3.82
39	A"	99	99	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	-2.410	0.490	0.000
O2	-1.251	-0.392	0.000
C3	0.000	0.361	0.000
C4	1.130	-0.672	0.000
C5	2.516	0.004	0.000
H6	-3.286	-0.159	0.000
H7	-2.436	1.133	0.890
H8	-2.436	1.133	-0.890
H9	0.070	1.005	0.889
H10	0.070	1.005	-0.889
H11	1.010	-1.306	-0.883
H12	1.010	-1.306	0.883
H13	2.639	0.634	0.887
H14	2.639	0.634	-0.887
H15	3.313	-0.744	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4568	2.4138	3.7258	4.9504	1.0902	1.0985	1.0985	2.6845	2.6845	3.9632	3.9632	5.1288	5.1288	5.8548
O2	1.4568		1.4595	2.3968	3.7875	2.0485	2.1268	2.1268	2.1177	2.1177	2.5938	2.5938	4.1193	4.1193	4.5772
C3	2.4138	1.4595		1.5303	2.5412	3.3269	2.7064	2.7064	1.1003	1.1003	2.1394	2.1394	2.7975	2.7975	3.4922
C4	3.7258	2.3968	1.5303		1.5424	4.4453	4.0946	4.0946	2.1738	2.1738	1.0932	1.0932	2.1838	2.1838	2.1844
C5	4.9504	3.7875	2.5412	1.5424		5.8044	5.1568	5.1568	2.7887	2.7887	2.1822	2.1822	1.0945	1.0945	1.0930
H6	1.0902	2.0485	3.3269	4.4453	5.8044		1.7847	1.7847	3.6616	3.6616	4.5336	4.5336	6.0434	6.0434	6.6247
H7	1.0985	2.1268	2.7064	4.0946	5.1568	1.7847		1.7803	2.5093	3.0761	4.5795	4.2224	5.0999	5.4006	6.1130
H8	1.0985	2.1268	2.7064	4.0946	5.1568	1.7847	1.7803		3.0761	2.5093	4.2224	4.5795	5.4006	5.0999	6.1130
H9	2.6845	2.1177	1.1003	2.1738	2.7887	3.6616	2.5093	3.0761		1.7786	3.0600	2.4948	2.5961	3.1455	3.7904
H10	2.6845	2.1177	1.1003	2.1738	2.7887	3.6616	3.0761	2.5093	1.7786		2.4948	3.0600	3.1455	2.5961	3.7904
H11	3.9632	2.5938	2.1394	1.0932	2.1822	4.5336	4.5795	4.2224	3.0600	2.4948		1.7652	3.0895	2.5326	2.5290
H12	3.9632	2.5938	2.1394	1.0932	2.1822	4.5336	4.2224	4.5795	2.4948	3.0600	1.7652		2.5326	3.0895	2.5290
H13	5.1288	4.1193	2.7975	2.1838	1.0945	6.0434	5.0999	5.4006	2.5961	3.1455	3.0895	2.5326		1.7738	1.7715
H14	5.1288	4.1193	2.7975	2.1838	1.0945	6.0434	5.4006	5.0999	3.1455	2.5961	2.5326	3.0895	1.7738		1.7715
H15	5.8548	4.5772	3.4922	2.1844	1.0930	6.6247	6.1130	6.1130	3.7904	3.7904	2.5290	2.5290	1.7715	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.723	O2	C1	H6	106.189
O2	C1	H7	111.908	O2	C1	H8	111.908
O2	C3	C4	106.548	O2	C3	H9	110.862
O2	C3	H10	110.862	C3	C4	C5	111.585
C3	C4	H11	108.107	C3	C4	H12	108.107
C4	C3	H9	110.376	C4	C3	H10	110.376
C4	C5	H13	110.676	C4	C5	H14	110.676
C4	C5	H15	110.813	C5	C4	H11	110.618
C5	C4	H12	110.618	H6	C1	H7	109.261
H6	C1	H8	109.261	H7	C1	H8	108.257
H9	C3	H10	107.840	H11	C4	H12	107.667
H13	C5	H14	108.258	H13	C5	H15	108.160
H14	C5	H15	108.160

All results from a given calculation for C₄H₁₀O (Methyl propyl ether)

using model chemistry: B2PLYP=FULLultrafine/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

All results from a given calculation for C4H10O (Methyl propyl ether)

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

All results from a given calculation for C₄H₁₀O (Methyl propyl ether)