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	-43.781763
Energy at 298.15K	-43.792762
HF Energy	-43.342164
Nuclear repulsion energy	111.458321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3068	51.33
2	A	3147	3041	67.45
3	A	3143	3037	23.44
4	A	3135	3030	140.60
5	A	3127	3022	17.09
6	A	3114	3009	83.73
7	A	3102	2998	4.92
8	A	3033	2931	35.65
9	A	3029	2927	26.45
10	A	3020	2918	50.32
11	A	1536	1484	9.79
12	A	1531	1480	12.92
13	A	1529	1477	1.39
14	A	1521	1469	5.51
15	A	1513	1462	3.12
16	A	1511	1460	0.11
17	A	1483	1433	0.42
18	A	1451	1402	11.44
19	A	1436	1388	15.83
20	A	1390	1343	8.45
21	A	1366	1320	7.77
22	A	1227	1185	8.08
23	A	1191	1151	53.86
24	A	1177	1138	34.89
25	A	1163	1124	20.38
26	A	1141	1103	2.88
27	A	1009	975	43.50
28	A	961	929	0.33
29	A	941	909	0.18
30	A	892	862	6.21
31	A	733	708	11.19
32	A	534	516	2.44
33	A	397	384	13.52
34	A	357	345	2.01
35	A	291	281	1.39
36	A	253	245	0.01
37	A	250	241	2.26
38	A	179	173	2.28
39	A	51	49	5.96

Atom	x (Å)	y (Å)	z (Å)
C1	1.783	-0.000	0.432
H2	1.633	-0.908	1.056
H3	2.806	-0.002	0.015
H4	1.635	0.909	1.053
O5	0.895	-0.001	-0.759
C6	-1.040	-1.303	0.259
H7	-2.151	-1.366	0.251
H8	-0.630	-2.196	-0.258
H9	-0.707	-1.314	1.319
C10	-1.039	1.304	0.259
H11	-2.150	1.368	0.251
H12	-0.706	1.315	1.319
H13	-0.628	2.196	-0.259
C14	-0.583	0.000	-0.478
H15	-0.992	0.000	-1.510

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1114	1.1050	1.1114	1.4852	3.1146	4.1687	3.3350	2.9519	3.1139	4.1682	2.9513	3.3339	2.5349	3.3875
H2	1.1114		1.8113	1.8173	2.1584	2.8179	3.8962	2.9170	2.3898	3.5597	4.4880	3.2377	4.0591	2.8440	3.7817
H3	1.1050	1.8113		1.8113	2.0611	4.0682	5.1472	4.0864	3.9707	4.0682	5.1472	3.9707	4.0863	3.4244	4.0929
H4	1.1114	1.8173	1.8113		2.1584	3.5616	4.4897	4.0612	3.2403	2.8175	3.8961	2.3902	2.9151	2.8444	3.7815
O5	1.4852	2.1584	2.0611	2.1584		2.5456	3.4881	2.7197	2.9342	2.5457	3.4882	2.9344	2.7199	1.5044	2.0318
C6	3.1146	2.8179	4.0682	3.5616	2.5456		1.1126	1.1100	1.1114	2.6075	2.8929	2.8446	3.5615	1.5660	2.1979
H7	4.1687	3.8962	5.1472	4.4897	3.4881	1.1126		1.8057	1.7970	2.8928	2.7347	3.2280	3.9079	2.2046	2.5125
H8	3.3350	2.9170	4.0864	4.0612	2.7197	1.1100	1.8057		1.8083	3.5615	3.9078	3.8496	4.3921	2.2075	2.5536
H9	2.9519	2.3898	3.9707	3.2403	2.9342	1.1114	1.7970	1.8083		2.8447	3.2282	2.6297	3.8496	2.2303	3.1326
C10	3.1139	3.5597	4.0682	2.8175	2.5457	2.6075	2.8928	3.5615	2.8447		1.1126	1.1114	1.1100	1.5660	2.1979
H11	4.1682	4.4880	5.1472	3.8961	3.4882	2.8929	2.7347	3.9078	3.2282	1.1126		1.7970	1.8057	2.2045	2.5124
H12	2.9513	3.2377	3.9707	2.3902	2.9344	2.8446	3.2280	3.8496	2.6297	1.1114	1.7970		1.8083	2.2303	3.1326
H13	3.3339	4.0591	4.0863	2.9151	2.7199	3.5615	3.9079	4.3921	3.8496	1.1100	1.8057	1.8083		2.2075	2.5537
C14	2.5349	2.8440	3.4244	2.8444	1.5044	1.5660	2.2046	2.2075	2.2303	1.5660	2.2045	2.2303	2.2075		1.1100
H15	3.3875	3.7817	4.0929	3.7815	2.0318	2.1979	2.5125	2.5536	3.1326	2.1979	2.5124	3.1326	2.5537	1.1100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	115.967	H2	C1	H3	109.618
H2	C1	H4	109.690	H2	C1	O5	111.647
H3	C1	H4	109.617	H3	C1	O5	104.493
H4	C1	O5	111.645	O5	C14	C6	111.991
O5	C14	C10	111.998	O5	C14	H15	100.924
C6	C14	C10	112.724	C6	C14	H15	109.257
H7	C6	H8	108.667	H7	C6	H9	107.805
H7	C6	C14	109.620	H8	C6	H9	108.982
H8	C6	C14	109.995	H9	C6	C14	111.697
C10	C14	H15	109.255	H11	C10	H12	107.805
H11	C10	H13	108.667	H11	C10	C14	109.617
H12	C10	H13	108.981	H12	C10	C14	111.698
H13	C10	C14	109.998

All results from a given calculation for C₄H₁₀O (Propane, 2-methoxy-)

using model chemistry: MP2/CEP-31G

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 (Propane, 2-methoxy-)

using model chemistry: MP2/CEP-31G

States and conformations

All results from a given calculation for C₄H₁₀O (Propane, 2-methoxy-)