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	-232.317918
Energy at 298.15K	-232.326266
HF Energy	-232.317918
Nuclear repulsion energy	177.928754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3165	12.16
2	A	3108	3083	1.54
3	A	3064	3039	4.99
4	A	3062	3037	41.80
5	A	3004	2980	26.19
6	A	2990	2966	55.47
7	A	2962	2938	27.72
8	A	2936	2912	59.69
9	A	1673	1659	85.93
10	A	1498	1485	4.99
11	A	1490	1478	13.28
12	A	1478	1466	12.16
13	A	1471	1459	3.43
14	A	1462	1451	1.46
15	A	1413	1401	2.46
16	A	1394	1383	15.16
17	A	1259	1248	167.12
18	A	1180	1171	0.66
19	A	1141	1132	3.69
20	A	1070	1061	113.45
21	A	1054	1046	2.16
22	A	1004	995	4.00
23	A	905	898	6.74
24	A	804	798	50.38
25	A	775	769	7.17
26	A	718	712	3.05
27	A	520	516	5.77
28	A	462	459	2.85
29	A	413	409	0.68
30	A	300	297	0.99
31	A	233	231	0.72
32	A	184	183	1.63
33	A	82	82	5.58

Atom	x (Å)	y (Å)	z (Å)
C1	1.844	-0.052	0.240
H2	1.757	-0.175	1.337
H3	2.707	-0.637	-0.111
H4	2.037	1.016	0.019
O5	0.699	-0.567	-0.445
C6	-0.732	1.412	-0.027
H7	-0.156	1.883	0.788
H8	-0.387	1.864	-0.973
H9	-1.790	1.673	0.119
C10	-0.551	-0.099	-0.063
C11	-1.537	-0.989	0.166
H12	-2.558	-0.660	0.369
H13	-1.346	-2.063	0.119

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	C11	H12	H13
C1		1.1070	1.1000	1.1069	1.4308	2.9750	2.8365	3.1817	4.0244	2.4148	3.5102	4.4459	3.7739
H2	1.1070		1.7921	1.7979	2.1091	3.2520	2.8633	3.7543	4.1810	2.7007	3.5904	4.4491	3.8319
H3	1.1000	1.7921		1.7881	2.0369	4.0038	3.9188	4.0711	5.0605	3.3023	4.2680	5.2867	4.3031
H4	1.1069	1.7979	1.7881		2.1239	2.7975	2.4806	2.7533	3.8841	2.8187	4.1007	4.9032	4.5756
O5	1.4308	2.1091	2.0369	2.1239		2.4772	2.8730	2.7150	3.3952	1.3880	2.3560	3.3579	2.5957
C6	2.9750	3.2520	4.0038	2.7975	2.4772		1.1040	1.1040	1.0994	1.5215	2.5393	2.7894	3.5316
H7	2.8365	2.8633	3.9188	2.4806	2.8730	1.1040		1.7765	1.7781	2.1927	3.2472	3.5229	4.1759
H8	3.1817	3.7543	4.0711	2.7533	2.7150	1.1040	1.7765		1.7881	2.1700	3.2805	3.5895	4.1878
H9	4.0244	4.1810	5.0605	3.8841	3.3952	1.0994	1.7781	1.7881		2.1693	2.6738	2.4681	3.7618
C10	2.4148	2.7007	3.3023	2.8187	1.3880	1.5215	2.1927	2.1700	2.1693		1.3484	2.1282	2.1272
C11	3.5102	3.5904	4.2680	4.1007	2.3560	2.5393	3.2472	3.2805	2.6738	1.3484		1.0912	1.0920
H12	4.4459	4.4491	5.2867	4.9032	3.3579	2.7894	3.5229	3.5895	2.4681	2.1282	1.0912		1.8706
H13	3.7739	3.8319	4.3031	4.5756	2.5957	3.5316	4.1759	4.1878	3.7618	2.1272	1.0920	1.8706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C10	117.885	H2	C1	H3	108.583
H2	C1	H4	108.603	H2	C1	O5	111.787
H3	C1	H4	108.238	H3	C1	O5	106.457
H4	C1	O5	113.016	O5	C10	C6	116.660
O5	C10	C11	118.851	C6	C10	C11	124.346
H7	C6	H8	107.133	H7	C6	H9	107.600
H7	C6	C10	112.288	H8	C6	H9	108.492
H8	C6	C10	110.477	H9	C6	C10	110.691
C10	C11	H12	121.107	C10	C11	H13	120.938
H12	C11	H13	117.921

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

using model chemistry: BLYP/6-31G*

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

Number	Element	Mulliken
1	C	-0.192
2	H	0.134
3	H	0.151
4	H	0.133
5	O	-0.442
6	C	-0.495
7	H	0.146
8	H	0.150
9	H	0.149
10	C	0.416
11	C	-0.382
12	H	0.113
13	H	0.119

	x	y	z	Total
	0.902	1.493	0.490	1.812
CHELPG
AIM
ESP

	x	y	z
x	9.336	0.983	-0.249
y	0.983	7.394	-0.138
z	-0.249	-0.138	4.655

<r²>	131.345
(<r²>)^1/2	11.461

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

using model chemistry: BLYP/6-31G*

States and conformations

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