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	-232.228282
Energy at 298.15K
HF Energy	-232.221090
Nuclear repulsion energy	189.351630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	2977	31.42
2	A'	3169	2959	34.20
3	A'	3106	2900	23.77
4	A'	3084	2879	26.78
5	A'	3043	2842	66.99
6	A'	3019	2819	38.58
7	A'	1573	1469	1.43
8	A'	1546	1444	11.96
9	A'	1540	1438	3.92
10	A'	1527	1426	0.77
11	A'	1526	1424	0.29
12	A'	1484	1386	22.25
13	A'	1454	1358	2.07
14	A'	1374	1283	3.63
15	A'	1282	1197	49.23
16	A'	1216	1135	125.98
17	A'	1161	1084	6.86
18	A'	1090	1018	5.96
19	A'	1025	957	21.58
20	A'	932	870	4.00
21	A'	454	424	0.50
22	A'	419	391	3.38
23	A'	197	184	1.39
24	A"	3165	2955	65.59
25	A"	3142	2934	0.00
26	A"	3098	2892	57.03
27	A"	3052	2850	54.07
28	A"	1528	1427	6.36
29	A"	1517	1416	5.82
30	A"	1343	1254	0.54
31	A"	1303	1217	2.13
32	A"	1236	1154	7.14
33	A"	1206	1126	0.24
34	A"	927	866	1.38
35	A"	788	736	0.35
36	A"	240	224	2.62
37	A"	226	211	1.68
38	A"	105	98	0.44
39	A"	92	86	3.05

Atom	x (Å)	y (Å)	z (Å)
C1	-2.298	0.682	0.000
O2	-1.275	-0.280	0.000
C3	0.000	0.319	0.000
C4	1.061	-0.763	0.000
C5	2.469	-0.174	0.000
H6	-3.247	0.152	0.000
H7	-2.248	1.320	0.889
H8	-2.248	1.320	-0.889
H9	0.117	0.958	0.885
H10	0.117	0.958	-0.885
H11	0.915	-1.392	-0.879
H12	0.915	-1.392	0.879
H13	2.634	0.446	0.882
H14	2.634	0.446	-0.882
H15	3.221	-0.961	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4049	2.3270	3.6570	4.8434	1.0867	1.0950	1.0950	2.5869	2.5869	3.9244	3.9244	5.0166	5.0166	5.7590
O2	1.4049		1.4080	2.3849	3.7446	2.0188	2.0724	2.0724	2.0619	2.0619	2.6084	2.6084	4.0722	4.0722	4.5469
C3	2.3270	1.4080		1.5152	2.5174	3.2511	2.6161	2.6161	1.0982	1.0982	2.1298	2.1298	2.7809	2.7809	3.4660
C4	3.6570	2.3849	1.5152		1.5259	4.4036	4.0092	4.0092	2.1537	2.1537	1.0903	1.0903	2.1713	2.1713	2.1692
C5	4.8434	3.7446	2.5174	1.5259		5.7247	5.0265	5.0265	2.7566	2.7566	2.1605	2.1605	1.0907	1.0907	1.0888
H6	1.0867	2.0188	3.2511	4.4036	5.7247		1.7756	1.7756	3.5702	3.5702	4.5250	4.5250	5.9541	5.9541	6.5628
H7	1.0950	2.0724	2.6161	4.0092	5.0265	1.7756		1.7781	2.3917	2.9779	4.5254	4.1659	4.9596	5.2662	5.9916
H8	1.0950	2.0724	2.6161	4.0092	5.0265	1.7756	1.7781		2.9779	2.3917	4.1659	4.5254	5.2662	4.9596	5.9916
H9	2.5869	2.0619	1.0982	2.1537	2.7566	3.5702	2.3917	2.9779		1.7702	3.0451	2.4823	2.5694	3.1183	3.7558
H10	2.5869	2.0619	1.0982	2.1537	2.7566	3.5702	2.9779	2.3917	1.7702		2.4823	3.0451	3.1183	2.5694	3.7558
H11	3.9244	2.6084	2.1298	1.0903	2.1605	4.5250	4.5254	4.1659	3.0451	2.4823		1.7573	3.0712	2.5165	2.5049
H12	3.9244	2.6084	2.1298	1.0903	2.1605	4.5250	4.1659	4.5254	2.4823	3.0451	1.7573		2.5165	3.0712	2.5049
H13	5.0166	4.0722	2.7809	2.1713	1.0907	5.9541	4.9596	5.2662	2.5694	3.1183	3.0712	2.5165		1.7636	1.7612
H14	5.0166	4.0722	2.7809	2.1713	1.0907	5.9541	5.2662	4.9596	3.1183	2.5694	2.5165	3.0712	1.7636		1.7612
H15	5.7590	4.5469	3.4660	2.1692	1.0888	6.5628	5.9916	5.9916	3.7558	3.7558	2.5049	2.5049	1.7612	1.7612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.639	O2	C1	H6	107.561
O2	C1	H7	111.386	O2	C1	H8	111.386
O2	C3	C4	109.287	O2	C3	H9	110.096
O2	C3	H10	110.096	C3	C4	C5	111.747
C3	C4	H11	108.556	C3	C4	H12	108.556
C4	C3	H9	109.969	C4	C3	H10	109.969
C4	C5	H13	111.071	C4	C5	H14	111.071
C4	C5	H15	111.015	C5	C4	H11	110.235
C5	C4	H12	110.235	H6	C1	H7	108.946
H6	C1	H8	108.946	H7	C1	H8	108.560
H9	C3	H10	107.403	H11	C4	H12	107.388
H13	C5	H14	107.897	H13	C5	H15	107.819
H14	C5	H15	107.819

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

using model chemistry: MP3=FULL/TZVP

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: MP3=FULL/TZVP

States and conformations

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