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	-323.439187
Energy at 298.15K	-323.445758
HF Energy	-323.439187
Nuclear repulsion energy	274.615015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3481	45.33
2	A'	3175	3127	5.14
3	A'	3162	3113	4.07
4	A'	3145	3097	3.95
5	A'	3115	3067	14.06
6	A'	1700	1674	589.90
7	A'	1617	1592	39.94
8	A'	1542	1519	39.13
9	A'	1458	1435	1.13
10	A'	1423	1401	5.39
11	A'	1358	1337	1.75
12	A'	1209	1191	25.43
13	A'	1195	1177	0.82
14	A'	1134	1117	20.89
15	A'	1086	1069	15.43
16	A'	1003	988	3.65
17	A'	981	966	12.18
18	A'	795	782	9.66
19	A'	604	595	1.09
20	A'	536	528	5.84
21	A'	447	440	5.69
22	A"	979	964	0.07
23	A"	920	906	0.03
24	A"	835	822	13.42
25	A"	750	738	59.45
26	A"	717	706	3.48
27	A"	688	677	40.99
28	A"	473	466	35.89
29	A"	380	375	1.36
30	A"	162	159	2.68

Atom	x (Å)	y (Å)
N1	-1.142	0.227
C2	0.000	1.070
C3	1.245	0.328
C4	1.269	-1.040
C5	0.069	-1.804
C6	-1.121	-1.134
O7	-0.141	2.291
H8	2.155	0.917
H9	2.224	-1.559
H10	0.085	-2.886
H11	-2.086	-1.630
H12	-2.025	0.721

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4195	2.3895	2.7239	2.3652	1.3613	2.2937	3.3686	3.8110	3.3468	2.0830	1.0117
C2	1.4195		1.4489	2.4617	2.8746	2.4724	1.2289	2.1601	3.4432	3.9569	3.4115	2.0553
C3	2.3895	1.4489		1.3683	2.4350	2.7812	2.4022	1.0839	2.1260	3.4173	3.8635	3.2938
C4	2.7239	2.4617	1.3683		1.4224	2.3916	3.6164	2.1484	1.0872	2.1932	3.4058	3.7353
C5	2.3652	2.8746	2.4350	1.4224		1.3658	4.1000	3.4287	2.1690	1.0823	2.1617	3.2808
C6	1.3613	2.4724	2.7812	2.3916	1.3658		3.5620	3.8650	3.3720	2.1274	1.0847	2.0637
O7	2.2937	1.2289	2.4022	3.6164	4.1000	3.5620		2.6748	4.5177	5.1818	4.3766	2.4527
H8	3.3686	2.1601	1.0839	2.1484	3.4287	3.8650	2.6748		2.4770	4.3301	4.9466	4.1848
H9	3.8110	3.4432	2.1260	1.0872	2.1690	3.3720	4.5177	2.4770		2.5174	4.3103	4.8225
H10	3.3468	3.9569	3.4173	2.1932	1.0823	2.1274	5.1818	4.3301	2.5174		2.5080	4.1794
H11	2.0830	3.4115	3.8635	3.4058	2.1617	1.0847	4.3766	4.9466	4.3103	2.5080		2.3519
H12	1.0117	2.0553	3.2938	3.7353	3.2808	2.0637	2.4527	4.1848	4.8225	4.1794	2.3519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.815	N1	C2	O7	119.834
N1	C6	C5	120.289	N1	C6	H11	116.320
C2	N1	C6	125.503	C2	N1	H12	114.376
C2	C3	C4	121.779	C2	C3	H8	116.303
C3	C2	O7	127.352	C3	C4	C5	121.499
C3	C4	H9	119.508	C4	C3	H8	121.919
C4	C5	C6	118.116	C4	C5	H10	121.647
C5	C4	H9	118.993	C5	C6	H11	123.391
C6	N1	H12	120.121	C6	C5	H10	120.238

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)

using model chemistry: B97D3/aug-cc-pVTZ

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	N	0.227
2	C	0.340
3	C	-0.117
4	C	-0.452
5	C	0.043
6	C	-0.361
7	O	-0.808
8	H	0.147
9	H	0.453
10	H	0.116
11	H	0.426
12	H	-0.013

	x	y	z	Total
	-1.129	-4.082	0.000	4.235
CHELPG
AIM
ESP

	x	y	z
x	11.846	0.044	0.000
y	0.044	14.296	0.000
z	0.000	0.000	6.479

<r²>	177.699
(<r²>)^1/2	13.330

All results from a given calculation for C5H5NO (2(1H)-Pyridinone)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)