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	-323.430706
Energy at 298.15K	-323.437443
HF Energy	-323.430706
Nuclear repulsion energy	275.380908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3659	3486	68.93
2	A'	3277	3122	4.03
3	A'	3255	3101	3.05
4	A'	3254	3100	0.26
5	A'	3223	3071	10.08
6	A'	1801	1715	740.09
7	A'	1704	1624	50.83
8	A'	1623	1546	68.67
9	A'	1515	1443	2.27
10	A'	1471	1402	5.13
11	A'	1400	1334	2.57
12	A'	1277	1217	18.85
13	A'	1245	1186	13.35
14	A'	1182	1126	16.52
15	A'	1124	1071	18.28
16	A'	1033	984	4.89
17	A'	1005	957	13.94
18	A'	840	800	8.43
19	A'	621	592	0.33
20	A'	553	527	7.41
21	A'	461	440	6.93
22	A"	1020	972	0.05
23	A"	956	910	0.01
24	A"	861	820	19.47
25	A"	774	737	81.11
26	A"	738	703	4.59
27	A"	702	669	50.91
28	A"	493	470	45.05
29	A"	389	371	2.02
30	A"	174	166	2.54

Atom	x (Å)	y (Å)
N1	-1.135	0.237
C2	0.000	1.060
C3	1.247	0.322
C4	1.264	-1.039
C5	0.058	-1.799
C6	-1.122	-1.124
O7	-0.135	2.278
H8	2.158	0.909
H9	2.218	-1.559
H10	0.068	-2.882
H11	-2.090	-1.610
H12	-2.014	0.739

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4020	2.3834	2.7180	2.3606	1.3617	2.2730	3.3605	3.8038	3.3430	2.0795	1.0117
C2	1.4020		1.4488	2.4508	2.8602	2.4557	1.2256	2.1628	3.4318	3.9422	3.3908	2.0392
C3	2.3834	1.4488		1.3615	2.4319	2.7753	2.3948	1.0836	2.1168	3.4135	3.8558	3.2870
C4	2.7180	2.4508	1.3615		1.4259	2.3878	3.6006	2.1435	1.0858	2.1964	3.4026	3.7294
C5	2.3606	2.8602	2.4319	1.4259		1.3594	4.0824	3.4271	2.1732	1.0821	2.1564	3.2766
C6	1.3617	2.4557	2.7753	2.3878	1.3594		3.5429	3.8587	3.3679	2.1223	1.0831	2.0657
O7	2.2730	1.2256	2.3948	3.6006	4.0824	3.5429		2.6699	4.5009	5.1638	4.3522	2.4291
H8	3.3605	2.1628	1.0836	2.1435	3.4271	3.8587	2.6699		2.4687	4.3283	4.9384	4.1747
H9	3.8038	3.4318	2.1168	1.0858	2.1732	3.3679	4.5009	2.4687		2.5240	4.3082	4.8152
H10	3.3430	3.9422	3.4135	2.1964	1.0821	2.1223	5.1638	4.3283	2.5240		2.5050	4.1765
H11	2.0795	3.3908	3.8558	3.4026	2.1564	1.0831	4.3522	4.9384	4.3082	2.5050		2.3502
H12	1.0117	2.0392	3.2870	3.7294	3.2766	2.0657	2.4291	4.1747	4.8152	4.1765	2.3502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	113.442	N1	C2	O7	119.624
N1	C6	C5	120.340	N1	C6	H11	116.081
C2	N1	C6	125.375	C2	N1	H12	114.341
C2	C3	C4	121.366	C2	C3	H8	116.568
C3	C2	O7	126.933	C3	C4	C5	121.474
C3	C4	H9	119.323	C4	C3	H8	122.067
C4	C5	C6	118.003	C4	C5	H10	121.672
C5	C4	H9	119.203	C5	C6	H11	123.579
C6	N1	H12	120.285	C6	C5	H10	120.325

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.359
2	C	0.156
3	C	0.201
4	C	-0.231
5	C	-0.047
6	C	-0.182
7	O	-0.564
8	H	0.180
9	H	0.168
10	H	0.169
11	H	0.175
12	H	0.335

	x	y	z	Total
	-1.219	-4.456	0.000	4.619
CHELPG
AIM
ESP

	x	y	z
x	10.596	-0.026	0.000
y	-0.026	13.320	0.000
z	0.000	0.000	5.660

<r²>	176.736
(<r²>)^1/2	13.294

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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