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	-242.689544
Energy at 298.15K	-242.698966
Nuclear repulsion energy	197.567550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3622	3513	0.00
2	A₁'	2621	2543	0.00
3	A₁'	946	917	0.00
4	A₁'	862	837	0.00
5	A₂'	1317	1278	0.00
6	A₂'	1243	1205	0.00
7	A₂'	1043	1012	0.00
8	A₂"	930	902	163.49
9	A₂"	730	708	52.39
10	A₂"	412	400	17.80
11	E'	3624	3516	44.72
11	E'	3624	3516	44.73
12	E'	2612	2533	291.39
12	E'	2612	2533	291.37
13	E'	1487	1442	444.68
13	E'	1487	1442	444.69
14	E'	1392	1350	23.21
14	E'	1392	1350	23.21
15	E'	1083	1050	0.01
15	E'	1083	1050	0.01
16	E'	938	910	0.01
16	E'	938	910	0.01
17	E'	530	514	0.68
17	E'	530	514	0.68
18	E"	922	894	0.00
18	E"	922	894	0.00
19	E"	715	693	0.00
19	E"	715	693	0.00
20	E"	293	284	0.00
20	E"	293	284	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.408
N2	1.220	-0.704
N3	-1.220	-0.704
B4	0.000	-1.452
B5	-1.258	0.726
B6	1.258	0.726
H7	0.000	2.421
H8	2.097	-1.211
H9	-2.097	-1.211
H10	0.000	-2.657
H11	-2.301	1.329
H12	2.301	1.329

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4393	2.4393	2.8608	1.4309	1.4309	1.0129	3.3550	3.3550	4.0657	2.3027	2.3027
N2	2.4393		2.4393	1.4309	2.8608	1.4309	3.3550	1.0129	3.3550	2.3027	4.0657	2.3027
N3	2.4393	2.4393		1.4309	1.4309	2.8608	3.3550	3.3550	1.0129	2.3027	2.3027	4.0657
B4	2.8608	1.4309	1.4309		2.5157	2.5157	3.8738	2.1108	2.1108	1.2049	3.6098	3.6098
B5	1.4309	2.8608	1.4309	2.5157		2.5157	2.1108	3.8738	2.1108	3.6098	1.2049	3.6098
B6	1.4309	1.4309	2.8608	2.5157	2.5157		2.1108	2.1108	3.8738	3.6098	3.6098	1.2049
H7	1.0129	3.3550	3.3550	3.8738	2.1108	2.1108		4.1938	4.1938	5.0787	2.5475	2.5475
H8	3.3550	1.0129	3.3550	2.1108	3.8738	2.1108	4.1938		4.1938	2.5475	5.0787	2.5475
H9	3.3550	3.3550	1.0129	2.1108	2.1108	3.8738	4.1938	4.1938		2.5475	2.5475	5.0787
H10	4.0657	2.3027	2.3027	1.2049	3.6098	3.6098	5.0787	2.5475	2.5475		4.6027	4.6027
H11	2.3027	4.0657	2.3027	3.6098	1.2049	3.6098	2.5475	5.0787	2.5475	4.6027		4.6027
H12	2.3027	2.3027	4.0657	3.6098	3.6098	1.2049	2.5475	2.5475	5.0787	4.6027	4.6027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	116.941	N1	B5	H11	121.530
N1	B6	N2	116.941	N1	B6	H12	121.530
N2	B4	N3	116.941	N2	B4	H10	121.530
N2	B6	H12	121.530	N3	B4	H10	121.530
N3	B5	H11	121.530	B4	N2	B6	123.059
B4	N2	H8	118.470	B4	N3	B5	123.059
B4	N3	H9	118.470	B5	N1	B6	123.059
B5	N1	H7	118.470	B5	N3	H9	118.470
B6	N1	H7	118.470	B6	N2	H8	118.470

All results from a given calculation for B₃N₃H₆ (borazine)

using model chemistry: B3LYP/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	0.110
2	N	0.110
3	N	0.110
4	B	-0.142
5	B	-0.142
6	B	-0.142
7	H	0.077
8	H	0.077
9	H	0.077
10	H	-0.045
11	H	-0.045
12	H	-0.045

<r²>	133.959
(<r²>)^1/2	11.574

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)