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	-321.587719
Energy at 298.15K	-321.594503
Nuclear repulsion energy	273.280364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3613	3457	103.81
2	A'	3270	3128	0.20
3	A'	3267	3126	4.26
4	A'	3234	3094	4.49
5	A'	3232	3092	5.26
6	A'	1739	1664	325.19
7	A'	1677	1605	4.63
8	A'	1654	1583	10.69
9	A'	1529	1463	101.16
10	A'	1456	1393	0.68
11	A'	1434	1372	1.23
12	A'	1295	1239	5.33
13	A'	1262	1207	7.71
14	A'	1243	1189	11.02
15	A'	1069	1023	5.49
16	A'	1039	994	5.60
17	A'	1015	971	42.17
18	A'	811	776	1.86
19	A'	632	605	1.36
20	A'	533	510	6.77
21	A'	442	423	4.07
22	A"	1048	1003	9.45
23	A"	1040	995	0.00
24	A"	916	877	72.97
25	A"	845	808	0.00
26	A"	770	737	2.96
27	A"	623	596	159.18
28	A"	497	476	34.77
29	A"	439	420	0.00
30	A"	180	172	0.21

Atom	x (Å)	y (Å)
N1	1.739	0.000
C2	1.049	-1.189
C3	-0.301	-1.218
C4	-1.115	0.000
C5	-0.301	1.218
C6	1.049	1.189
O7	-2.360	0.000
H8	1.651	-2.088
H9	-0.818	-2.166
H10	-0.818	2.166
H11	1.651	2.088
H12	2.750	0.000

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3752	2.3758	2.8539	2.3758	1.3752	4.0996	2.0896	3.3514	3.3514	2.0896	1.0110
C2	1.3752		1.3498	2.4691	2.7601	2.3789	3.6109	1.0815	2.1071	3.8401	3.3321	2.0758
C3	2.3758	1.3498		1.4652	2.4364	2.7601	2.3932	2.1368	1.0801	3.4238	3.8392	3.2850
C4	2.8539	2.4691	1.4652		1.4652	2.4691	1.2457	3.4655	2.1865	2.1865	3.4655	3.8649
C5	2.3758	2.7601	2.4364	1.4652		1.3498	2.3932	3.8392	3.4238	1.0801	2.1368	3.2850
C6	1.3752	2.3789	2.7601	2.4691	1.3498		3.6109	3.3321	3.8401	2.1071	1.0815	2.0758
O7	4.0996	3.6109	2.3932	1.2457	2.3932	3.6109		4.5225	2.6592	2.6592	4.5225	5.1106
H8	2.0896	1.0815	2.1368	3.4655	3.8392	3.3321	4.5225		2.4706	4.9188	4.1755	2.3593
H9	3.3514	2.1071	1.0801	2.1865	3.4238	3.8401	2.6592	2.4706		4.3325	4.9188	4.1743
H10	3.3514	3.8401	3.4238	2.1865	1.0801	2.1071	2.6592	4.9188	4.3325		2.4706	4.1743
H11	2.0896	3.3321	3.8392	3.4655	2.1368	1.0815	4.5225	4.1755	4.9188	2.4706		2.3593
H12	1.0110	2.0758	3.2850	3.8649	3.2850	2.0758	5.1106	2.3593	4.1743	4.1743	2.3593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.346	N1	C2	H8	116.029
N1	C6	C5	121.346	N1	C6	H11	116.029
C2	N1	C6	119.748	C2	N1	H12	120.126
C2	C3	C4	122.535	C2	C3	H9	119.850
C3	C2	H8	122.625	C3	C4	C5	112.489
C3	C4	O7	123.756	C4	C3	H9	117.615
C4	C5	C6	122.535	C4	C5	H10	117.615
C5	C4	O7	123.756	C5	C6	H11	122.625
C6	N1	H12	120.126	C6	C5	H10	119.850

All results from a given calculation for C₅H₅NO (4(1H)-Pryidinone)

using model chemistry: B1B95/3-21G

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	N	-0.777
2	C	0.104
3	C	-0.300
4	C	0.389
5	C	-0.300
6	C	0.104
7	O	-0.529
8	H	0.249
9	H	0.230
10	H	0.230
11	H	0.249
12	H	0.350

<r²>	178.991
(<r²>)^1/2	13.379

All results from a given calculation for C5H5NO (4(1H)-Pryidinone)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₅H₅NO (4(1H)-Pryidinone)