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	-304.419050
Energy at 298.15K	-304.425353
Nuclear repulsion energy	223.909382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3163	3.40
2	A	3156	3127	1.09
3	A	3116	3087	12.50
4	A	3092	3064	2.90
5	A	3063	3035	20.32
6	A	2994	2967	21.60
7	A	1692	1677	72.50
8	A	1644	1629	22.09
9	A	1513	1499	11.09
10	A	1490	1477	10.43
11	A	1437	1424	35.08
12	A	1424	1411	22.05
13	A	1309	1297	21.13
14	A	1145	1134	171.19
15	A	1138	1127	155.40
16	A	1118	1108	0.08
17	A	1071	1061	3.61
18	A	1014	1004	32.19
19	A	974	965	30.77
20	A	959	951	16.79
21	A	808	800	6.62
22	A	800	793	28.23
23	A	641	635	4.11
24	A	526	522	0.04
25	A	470	466	0.68
26	A	319	316	21.20
27	A	215	213	4.39
28	A	206	204	3.32
29	A	113	112	5.27
30	A	19	19	0.02

Atom	x (Å)	y (Å)	z (Å)
H1	3.072	-0.887	-0.001
H2	2.438	0.560	0.895
H3	2.437	0.562	-0.894
C4	2.334	-0.075	0.000
O5	1.018	-0.765	-0.000
O6	0.062	1.352	-0.000
C7	-0.066	0.118	-0.000
H8	-1.235	-1.746	0.000
C9	-1.329	-0.659	0.000
H10	-3.462	-0.530	0.000
H11	-2.507	1.087	0.000
C12	-2.503	-0.008	0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.8165	1.8166	1.0976	2.0569	3.7516	3.2946	4.3920	4.4068	6.5439	5.9183	5.6435
H2	1.8165		1.7888	1.1023	2.1386	2.6601	2.6956	4.4291	4.0596	6.0670	5.0536	5.0536
H3	1.8166	1.7888		1.1023	2.1386	2.6583	2.6947	4.4290	4.0590	6.0662	5.0523	5.0527
C4	1.0976	1.1023	1.1023		1.4857	2.6830	2.4074	3.9414	3.7094	5.8142	4.9789	4.8373
O5	2.0569	2.1386	2.1386	1.4857		2.3232	1.3984	2.4582	2.3500	4.4870	3.9828	3.6017
O6	3.7516	2.6601	2.6583	2.6830	2.3232		1.2403	3.3586	2.4449	3.9951	2.5827	2.9028
C7	3.2946	2.6956	2.6947	2.4074	1.3984	1.2403		2.2009	1.4832	3.4580	2.6270	2.4404
H8	4.3920	4.4291	4.4290	3.9414	2.4582	3.3586	2.2009		1.0912	2.5373	3.1057	2.1510
C9	4.4068	4.0596	4.0590	3.7094	2.3500	2.4449	1.4832	1.0912		2.1372	2.1065	1.3421
H10	6.5439	6.0670	6.0662	5.8142	4.4870	3.9951	3.4580	2.5373	2.1372		1.8782	1.0923
H11	5.9183	5.0536	5.0523	4.9789	3.9828	2.5827	2.6270	3.1057	2.1065	1.8782		1.0954
C12	5.6435	5.0536	5.0527	4.8373	3.6017	2.9028	2.4404	2.1510	1.3421	1.0923	1.0954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	111.329	H1	C4	H3	111.333
H1	C4	O5	104.543	H2	C4	H3	108.467
H2	C4	O5	110.578	H3	C4	O5	110.579
C4	O5	C7	113.139	O5	C7	O6	123.274
O5	C7	C9	109.237	O6	C7	C9	127.489
C7	C9	H8	116.672	C7	C9	C12	119.402
H8	C9	C12	123.926	C9	C12	H10	122.455
C9	C12	H11	119.244	H10	C12	H11	118.301

All results from a given calculation for C₄H₆O₂ (2-Propenoic acid, methyl ester)

using model chemistry: PBEPBE/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

Number	Element	Mulliken
1	H	0.223
2	H	0.229
3	H	0.229
4	C	-0.406
5	O	-0.455
6	O	-0.466
7	C	0.588
8	H	0.225
9	C	-0.255
10	H	0.213
11	H	0.230
12	C	-0.355

	x	y	z	Total
	0.234	-1.134	0.000	1.157
CHELPG
AIM
ESP

	x	y	z
x	10.805	-0.502	0.000
y	-0.502	6.388	0.000
z	0.000	0.000	3.153

<r²>	180.683
(<r²>)^1/2	13.442

All results from a given calculation for C4H6O2 (2-Propenoic acid, methyl ester)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₄H₆O₂ (2-Propenoic acid, methyl ester)