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	-323.419806
Energy at 298.15K	-323.426333
HF Energy	-323.419806
Nuclear repulsion energy	273.610705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3729	3677	42.28
2	A'	3150	3106	7.75
3	A'	3113	3069	20.54
4	A'	3093	3050	27.21
5	A'	3087	3044	26.04
6	A'	1600	1577	71.39
7	A'	1583	1561	137.96
8	A'	1492	1471	27.20
9	A'	1428	1408	21.60
10	A'	1355	1337	21.84
11	A'	1303	1285	13.95
12	A'	1278	1260	58.27
13	A'	1214	1197	16.09
14	A'	1171	1155	126.44
15	A'	1079	1064	5.07
16	A'	1055	1040	0.11
17	A'	984	970	14.80
18	A'	832	820	46.09
19	A'	667	658	0.05
20	A'	520	512	0.21
21	A'	400	395	9.60
22	A"	966	953	0.06
23	A"	938	925	0.04
24	A"	827	815	11.26
25	A"	797	786	34.07
26	A"	730	720	0.06
27	A"	525	518	17.28
28	A"	414	409	92.17
29	A"	379	373	5.63
30	A"	218	215	0.53

Atom	x (Å)	y (Å)
N1	0.023	-1.880
C2	-1.122	-1.184
C3	-1.194	0.208
C4	0.000	0.934
C5	1.208	0.230
C6	1.156	-1.160
O7	0.047	2.297
H8	-2.040	-1.770
H9	-2.159	0.711
H10	2.152	0.765
H11	2.084	-1.731
H12	-0.857	2.639

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3391	2.4163	2.8141	2.4199	1.3426	4.1764	2.0659	3.3869	3.3947	2.0662	4.6032
C2	1.3391		1.3937	2.3970	2.7251	2.2778	3.6717	1.0893	2.1605	3.8094	3.2513	3.8319
C3	2.4163	1.3937		1.3981	2.4023	2.7194	2.4300	2.1505	1.0878	3.3922	3.8082	2.4542
C4	2.8141	2.3970	1.3981		1.3979	2.3921	1.3631	3.3872	2.1703	2.1584	3.3828	1.9078
C5	2.4199	2.7251	2.4023	1.3979		1.3911	2.3702	3.8142	3.4007	1.0847	2.1477	3.1725
C6	1.3426	2.2778	2.7194	2.3921	1.3911		3.6302	3.2539	3.8065	2.1667	1.0891	4.2991
O7	4.1764	3.6717	2.4300	1.3631	2.3702	3.6302		4.5705	2.7164	2.6035	4.5131	0.9667
H8	2.0659	1.0893	2.1505	3.3872	3.8142	3.2539	4.5705		2.4835	4.8983	4.1239	4.5641
H9	3.3869	2.1605	1.0878	2.1703	3.4007	3.8065	2.7164	2.4835		4.3109	4.8949	2.3258
H10	3.3947	3.8094	3.3922	2.1584	1.0847	2.1667	2.6035	4.8983	4.3109		2.4962	3.5449
H11	2.0662	3.2513	3.8082	3.3828	2.1477	1.0891	4.5131	4.1239	4.8949	2.4962		5.2669
H12	4.6032	3.8319	2.4542	1.9078	3.1725	4.2991	0.9667	4.5641	2.3258	3.5449	5.2669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.347	N1	C2	H8	116.108
N1	C6	C5	124.528	N1	C6	H11	115.886
C2	N1	C6	116.225	C2	C3	C4	118.285
C2	C3	H9	120.538	C3	C2	H8	119.545
C3	C4	C5	118.465	C3	C4	O7	123.361
C4	C3	H9	121.177	C4	C5	C6	118.149
C4	C5	H10	120.193	C4	O7	H12	108.680
C5	C4	O7	118.174	C5	C6	H11	119.585
C6	C5	H10	121.658

All results from a given calculation for C₅H₅NO (4-Pyridinol)

using model chemistry: B97D3/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	-0.157
2	C	-0.066
3	C	-0.155
4	C	0.181
5	C	-0.103
6	C	-0.058
7	O	-0.253
8	H	0.105
9	H	0.082
10	H	0.108
11	H	0.105
12	H	0.212

	x	y	z	Total
	-1.284	2.384	0.000	2.708
CHELPG
AIM
ESP

	x	y	z
x	11.595	-0.272	0.000
y	-0.272	12.194	0.000
z	0.000	0.000	5.151

<r²>	179.632
(<r²>)^1/2	13.403

All results from a given calculation for C5H5NO (4-Pyridinol)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₅NO (4-Pyridinol)