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	-304.457274
Energy at 298.15K	-304.463860
HF Energy	-304.457274
Nuclear repulsion energy	226.240598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3285	3165	2.08
2	A	3254	3135	0.44
3	A	3209	3091	11.49
4	A	3185	3068	2.35
5	A	3160	3044	18.17
6	A	3087	2973	18.82
7	A	1779	1714	98.75
8	A	1718	1655	26.87
9	A	1562	1505	10.97
10	A	1542	1486	11.28
11	A	1497	1442	39.51
12	A	1476	1422	39.71
13	A	1359	1309	47.07
14	A	1232	1186	381.86
15	A	1193	1149	4.77
16	A	1170	1127	0.00
17	A	1113	1073	4.56
18	A	1058	1019	25.02
19	A	1042	1003	46.13
20	A	1020	983	13.72
21	A	852	821	8.37
22	A	845	814	37.67
23	A	675	650	4.68
24	A	549	529	0.01
25	A	489	471	0.63
26	A	333	320	23.25
27	A	216	208	5.12
28	A	215	207	4.30
29	A	116	112	5.93
30	A	72	70	0.00

Atom	x (Å)	y (Å)	z (Å)
H1	3.078	-0.732	0.074
H2	1.958	-0.453	1.428
H3	2.406	0.894	0.351
C4	2.197	-0.175	0.397
O5	1.096	-0.518	-0.486
O6	-0.084	1.374	-0.110
C7	-0.061	0.143	-0.205
H8	-1.097	-1.700	-0.125
C9	-1.195	-0.664	-0.038
H10	-3.226	-0.754	0.373
H11	-2.497	0.899	0.318
C12	-2.394	-0.139	0.237

	H1	H2	H3	C4	O5	O6	C7	H8	C9	H10	H11	C12
H1		1.7790	1.7806	1.0910	2.0703	3.8030	3.2707	4.2896	4.2749	6.3108	5.8134	5.5065
H2	1.7790		1.7818	1.0942	2.1004	3.1418	2.6644	3.6466	3.4838	5.2989	4.7860	4.5232
H3	1.7806	1.7818		1.0896	2.0998	2.5774	2.6387	4.3848	3.9434	5.8686	4.9034	4.9118
C4	1.0910	1.0942	1.0896		1.4528	2.8031	2.3590	3.6674	3.4552	5.4543	4.8160	4.5945
O5	2.0703	2.1004	2.0998	1.4528		2.2610	1.3623	2.5176	2.3396	4.4133	3.9452	3.5849
O6	3.8030	3.1418	2.5774	2.8031	2.2610		1.2350	3.2371	2.3227	3.8257	2.4966	2.7836
C7	3.2707	2.6644	2.6387	2.3590	1.3623	1.2350		2.1156	1.4016	3.3395	2.6031	2.3910
H8	4.2896	3.6466	4.3848	3.6674	2.5176	3.2371	2.1156		1.0448	2.3832	2.9858	2.0627
C9	4.2749	3.4838	3.9434	3.4552	2.3396	2.3227	1.4016	1.0448		2.0739	2.0650	1.3377
H10	6.3108	5.2989	5.8686	5.4543	4.4133	3.8257	3.3395	2.3832	2.0739		1.8073	1.0433
H11	5.8134	4.7860	4.9034	4.8160	3.9452	2.4966	2.6031	2.9858	2.0650	1.8073		1.0459
C12	5.5065	4.5232	4.9118	4.5945	3.5849	2.7836	2.3910	2.0627	1.3377	1.0433	1.0459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.994	H1	C4	H3	109.485
H1	C4	O5	108.102	H2	C4	H3	109.361
H2	C4	O5	110.314	H3	C4	O5	110.554
C4	O5	C7	113.816	O5	C7	O6	120.957
O5	C7	C9	115.654	O6	C7	C9	123.389
C7	C9	H8	118.996	C7	C9	C12	121.565
H8	C9	C12	119.437	C9	C12	H10	120.656
C9	C12	H11	119.568	H10	C12	H11	119.776

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

using model chemistry: HSEh1PBE/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	0.234
2	H	0.238
3	H	0.237
4	C	-0.403
5	O	-0.530
6	O	-0.511
7	C	0.675
8	H	0.247
9	C	-0.291
10	H	0.229
11	H	0.249
12	C	-0.374

	x	y	z	Total
	0.160	-1.197	0.000	1.208
CHELPG
AIM
ESP

	x	y	z
x	9.984	-0.549	-0.001
y	-0.549	6.166	0.001
z	-0.001	0.001	3.070

<r²>	177.825
(<r²>)^1/2	13.335

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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