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	-231.745789
Energy at 298.15K	-231.754365
HF Energy	-230.969334
Nuclear repulsion energy	179.883413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3367	3162	4.90
2	A	3258	3060	0.90
3	A	3252	3054	17.52
4	A	3236	3039	14.70
5	A	3205	3010	8.34
6	A	3192	2998	41.23
7	A	3120	2931	18.73
8	A	3102	2914	53.87
9	A	1738	1632	84.49
10	A	1561	1466	4.98
11	A	1552	1457	11.20
12	A	1539	1446	10.85
13	A	1524	1431	7.76
14	A	1515	1423	1.76
15	A	1469	1379	7.88
16	A	1442	1354	23.59
17	A	1325	1244	158.81
18	A	1228	1153	0.11
19	A	1196	1123	5.29
20	A	1131	1063	100.72
21	A	1086	1020	2.73
22	A	1041	978	3.67
23	A	951	894	6.51
24	A	827	777	63.19
25	A	824	774	11.61
26	A	755	709	6.02
27	A	539	506	6.33
28	A	474	445	4.44
29	A	418	393	1.24
30	A	319	300	1.51
31	A	242	227	2.22
32	A	197	185	1.27
33	A	92	87	8.81

Atom	x (Å)	y (Å)	z (Å)
C1	1.813	-0.069	0.229
H2	1.714	-0.109	1.315
H3	2.655	-0.679	-0.082
H4	1.981	0.960	-0.088
O5	0.669	-0.641	-0.407
C6	-0.637	1.412	-0.040
H7	-0.048	1.846	0.767
H8	-0.273	1.825	-0.981
H9	-1.671	1.717	0.098
C10	-0.549	-0.084	-0.057
C11	-1.579	-0.914	0.160
H12	-2.567	-0.522	0.343
H13	-1.436	-1.982	0.126

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	C11	H12	H13
C1		1.0916	1.0849	1.0899	1.4283	2.8755	2.7245	3.0665	3.9172	2.3792	3.4966	4.4047	3.7718
H2	1.0916		1.7774	1.7841	2.0832	3.1110	2.6891	3.6006	4.0343	2.6465	3.5817	4.4093	3.8528
H3	1.0849	1.7774		1.7722	2.0129	3.9002	3.7953	3.9565	4.9483	3.2588	4.2477	5.2414	4.2985
H4	1.0899	1.7841	1.7722		2.0947	2.6572	2.3737	2.5746	3.7343	2.7373	4.0311	4.8027	4.5144
O5	1.4283	2.0832	2.0129	2.0947		2.4610	2.8426	2.7017	3.3600	1.3842	2.3345	3.3236	2.5520
C6	2.8755	3.1110	3.9002	2.6572	2.4610		1.0892	1.0902	1.0868	1.4990	2.5177	2.7589	3.4914
H7	2.7245	2.6891	3.7953	2.3737	2.8426	1.0892		1.7630	1.7602	2.1579	3.2144	3.4831	4.1227
H8	3.0665	3.6006	3.9565	2.5746	2.7017	1.0902	1.7630		1.7692	2.1388	3.2416	3.5383	4.1319
H9	3.9172	4.0343	4.9483	3.7343	3.3600	1.0868	1.7602	1.7692		2.1274	2.6329	2.4234	3.7067
C10	2.3792	2.6465	3.2588	2.7373	1.3842	1.4990	2.1579	2.1388	2.1274		1.3406	2.1032	2.1033
C11	3.4966	3.5817	4.2477	4.0311	2.3345	2.5177	3.2144	3.2416	2.6329	1.3406		1.0782	1.0787
H12	4.4047	4.4093	5.2414	4.8027	3.3236	2.7589	3.4831	3.5383	2.4234	2.1032	1.0782		1.8601
H13	3.7718	3.8528	4.2985	4.5144	2.5520	3.4914	4.1227	4.1319	3.7067	2.1033	1.0787	1.8601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C10	115.535	H2	C1	H3	109.506
H2	C1	H4	109.743	H2	C1	O5	110.818
H3	C1	H4	109.160	H3	C1	O5	105.629
H4	C1	O5	111.881	O5	C10	C6	117.144
O5	C10	C11	117.902	C6	C10	C11	124.818
H7	C6	H8	107.982	H7	C6	H9	107.984
H7	C6	C10	111.994	H8	C6	H9	108.712
H8	C6	C10	110.391	H9	C6	C10	109.685
C10	C11	H12	120.416	C10	C11	H13	120.391
H12	C11	H13	119.171

All results from a given calculation for CH₂C(CH₃)OCH₃ (1-Propene, 2-methoxy-)

using model chemistry: MP2=FULL/6-31+G**

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 CH2C(CH3)OCH3 (1-Propene, 2-methoxy-)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for CH₂C(CH₃)OCH₃ (1-Propene, 2-methoxy-)