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	-58.063015
Energy at 298.15K	-58.069493
Nuclear repulsion energy	120.736406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3148	10.46
2	A	3184	3103	4.68
3	A	3160	3079	21.44
4	A	3120	3040	31.48
5	A	3118	3039	6.34
6	A	3019	2942	36.02
7	A	1663	1621	32.53
8	A	1641	1599	158.20
9	A	1503	1465	8.26
10	A	1491	1453	10.42
11	A	1466	1429	25.93
12	A	1441	1404	59.00
13	A	1323	1290	31.54
14	A	1193	1162	206.09
15	A	1182	1152	230.46
16	A	1152	1122	0.33
17	A	1085	1057	10.80
18	A	1032	1006	51.26
19	A	1024	997	18.64
20	A	977	952	20.18
21	A	823	802	11.19
22	A	799	779	29.05
23	A	643	627	6.53
24	A	518	505	0.30
25	A	459	448	1.09
26	A	317	309	17.50
27	A	209	203	6.43
28	A	198	193	7.65
29	A	107	104	1.70
30	A	99	97	3.49

Atom	x (Å)	y (Å)	z (Å)
H1	3.050	-0.925	0.000
H2	2.461	0.526	0.894
H3	2.461	0.527	-0.893
C4	2.343	-0.095	0.000
O5	1.008	-0.735	0.000
O6	0.021	1.370	-0.000
C7	-0.094	0.121	-0.000
H8	-1.268	-1.740	-0.001
C9	-1.368	-0.658	-0.000
H10	-3.499	-0.594	0.000
H11	-2.627	1.055	0.001
C12	-2.568	-0.032	0.000

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.8037	1.8037	1.0907	2.0511	3.8004	3.3133	4.3938	4.4260	6.5575	6.0129	5.6890
H2	1.8037		1.7872	1.0948	2.1215	2.7322	2.7366	4.4540	4.1063	6.1299	5.1930	5.1384
H3	1.8037	1.7872		1.0948	2.1215	2.7317	2.7364	4.4537	4.1061	6.1300	5.1931	5.1384
C4	1.0907	1.0948	1.0948		1.4804	2.7454	2.4460	3.9675	3.7531	5.8632	5.1015	4.9115
O5	2.0511	2.1215	2.1215	1.4804		2.3244	1.3949	2.4876	2.3769	4.5091	4.0519	3.6446
O6	3.8004	2.7322	2.7317	2.7454	2.3244		1.2538	3.3659	2.4576	4.0307	2.6667	2.9440
C7	3.3133	2.7366	2.7364	2.4460	1.3949	1.2538		2.2003	1.4935	3.4798	2.7003	2.4794
H8	4.3938	4.4540	4.4537	3.9675	2.4876	3.3659	2.2003		1.0865	2.5084	3.1083	2.1470
C9	4.4260	4.1063	4.1061	3.7531	2.3769	2.4576	1.4935	1.0865		2.1322	2.1263	1.3540
H10	6.5575	6.1299	6.1300	5.8632	4.5091	4.0307	3.4798	2.5084	2.1322		1.8657	1.0876
H11	6.0129	5.1930	5.1931	5.1015	4.0519	2.6667	2.7003	3.1083	2.1263	1.8657		1.0886
C12	5.6890	5.1384	5.1384	4.9115	3.6446	2.9440	2.4794	2.1470	1.3540	1.0876	1.0886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	111.236	H1	C4	H3	111.237
H1	C4	O5	104.818	H2	C4	H3	109.407
H2	C4	O5	110.034	H3	C4	O5	110.034
C4	O5	C7	116.547	O5	C7	O6	122.610
O5	C7	C9	110.709	O6	C7	C9	126.681
C7	C9	H8	116.152	C7	C9	C12	121.007
H8	C9	C12	122.841	C9	C12	H10	121.303
C9	C12	H11	120.655	H10	C12	H11	118.041

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

using model chemistry: B3LYP/CEP-121G

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	0.175
2	H	0.177
3	H	0.177
4	C	-0.293
5	O	-0.210
6	O	-0.164
7	C	-0.074
8	H	0.187
9	C	0.099
10	H	0.142
11	H	0.176
12	C	-0.391

	x	y	z	Total
	0.069	-1.573	0.000	1.575
CHELPG
AIM
ESP

	x	y	z
x	11.604	-0.570	-0.001
y	-0.570	7.371	0.005
z	-0.001	0.005	4.514

<r²>	149.102
(<r²>)^1/2	12.211

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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