CCCBDB Comparison of electric dipole moments page 2

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

semi-empirical	PM3	2.375
	PM6	3.025
	MNDOd	1.799
molecular mechanics	MM3	2.373

		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	daug-cc-pVTZ
hartree fock	HF	2.144	2.729	2.729	2.940	2.187	2.198	2.349	2.163	2.186	1.987	2.150	2.300	2.070	2.062	2.095	2.174	2.135	2.125	2.062	2.134
density functional	LSDA		2.189	2.189			1.742	2.031		1.813	1.585			1.567	1.746		1.865
	BLYP	1.838	2.226	2.226	2.496	1.814	1.825	2.139	1.861	1.888	1.669	1.987	2.078	1.646	1.833		1.984	1.979		1.833
	B1B95	1.994	2.476	2.476	2.703	1.954	1.949	2.180	1.990	1.990	1.775	2.026	2.144	1.800	1.923		2.026	2.018		1.923
	B3LYP	1.964	2.377	2.377	2.631	1.914	1.925	2.197	1.948	1.974	1.755	2.028	2.141	1.762	1.901	1.962	2.036	2.024	2.016	1.901
	B3LYPultrafine		2.378			1.914	1.926	2.196	1.950		1.755	2.032	2.141	1.767	1.903		2.036	2.022
	B3PW91	1.973	2.443	2.443	2.677	1.935	1.943	2.172	1.961	1.986	1.764	1.991	2.114	1.795	1.886		1.997	1.981		1.886
	mPW1PW91	1.995	2.476	2.478	2.708	1.955	1.963	2.188	1.967	1.993	1.780	1.999	2.120	1.812	1.891		2.010	1.989		1.891
	M06-2X	2.056	2.571	2.561	2.773	2.007	2.011	2.237	2.086	2.110	1.820	2.099	2.273	1.906	2.026		2.103	2.117
	PBEPBE	1.847	2.265	2.263	2.507	1.789	1.798	2.073	1.809	1.836	1.635	1.900	2.005	1.628	1.762		1.903	1.896		1.762
	PBEPBEultrafine		2.263			1.793	1.802	2.072	1.812		1.637	1.905	2.005	1.626	1.766		1.903	1.896
	PBE1PBE	1.987	2.457	2.457	2.688	1.931	1.931	2.164	1.938	1.962	1.758	1.979	2.102	1.786	1.868		1.988	1.972
	HSEh1PBE	1.983	2.446	2.444	2.678	1.926	1.934	2.164	1.938	1.963	1.751	1.981	2.106	1.778	1.868		1.988	1.973
	TPSSh	1.909	2.471	2.471	2.707	1.978	1.986	2.226	2.001	2.023	1.805	2.038	2.154	1.828	1.924	1.964	2.040	2.024	2.019
	wB97X-D	2.012	2.505	2.502	2.745	1.975	1.982	2.223	1.995	2.013	1.797	2.031	2.138	2.223	1.916	1.958	2.052	2.006
	B97D3	1.867	2.354	2.351	2.576	1.852	1.859	2.112	1.864	1.889	1.685	1.926	2.031	1.694	1.797	1.844	1.933	1.912			1.911
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	daug-cc-pVTZ
Moller Plesset perturbation	MP2		2.532			2.181	2.132	2.405	2.105			2.176				2.102	2.190	2.171	2.165
	MP2=FULL		2.531	2.531	2.879	2.173	2.127	2.401			1.957	2.167	2.253	1.905	2.024	2.094	2.187	2.158	2.157
	B2PLYP	1.974	2.463	2.463	2.747		2.017		2.017		1.847	2.099	2.199	1.838			2.106	2.093
	B2PLYP=FULL	1.973		2.463	2.747		2.016		2.016	2.018	1.844	2.096	2.199	1.837	1.961		2.105	2.088
	B2PLYP=FULLultrafine	1.973	2.463	2.463	2.747		2.016	2.288	2.016	2.018	1.844	2.096	2.199	1.836	1.961		2.105	2.088
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	daug-cc-pVTZ
Quadratic configuration interaction	QCISD			2.563	2.892	2.197	2.145	2.392	2.118	2.064	1.990	2.214	2.249	1.924	2.036		2.171	2.161
Coupled Cluster	CCD		2.571	2.571	2.903	2.216	2.163	2.398	2.142	2.086	2.004	2.174	2.264	1.947	2.056		2.186
	CCSD					2.203	2.152	2.396	2.125	2.072	1.995		2.256	1.934				2.166
	CCSD=FULL					2.197					1.985	2.159	2.255	1.930	2.039		2.174
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	3.360	2.510	3.089	2.310	3.187	3.191			2.098
density functional	BLYP									1.909
	B1B95	3.242	2.389							1.971
	B3LYP	3.226	2.427	2.846	2.097	3.047	3.046			1.963
	B3LYPultrafine									1.965
	B3PW91									1.934
	mPW1PW91									1.939
	M06-2X									2.060
	PBEPBE									1.834
	PBEPBEultrafine									1.833
	PBE1PBE									1.920
	HSEh1PBE									1.924
	TPSSh									1.977
	wB97X-D	3.273	2.447	2.942	2.161	3.100	3.100			1.967
	B97D3									1.854
Moller Plesset perturbation	MP2	3.411	2.607	3.120	2.355					2.099
	MP2=FULL									2.099
	B2PLYP									2.028
	B2PLYP=FULL									2.028
	B2PLYP=FULLultrafine									2.028
Quadratic configuration interaction	QCISD									2.127
Coupled Cluster	CCD									2.112
	CCSD									2.101
	CCSD=FULL									2.103

	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: Comparisons > Electrostatics > Dipole

Comparison of electric dipoles