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	-104.911169
Energy at 298.15K	-104.922379
HF Energy	-104.455048
Nuclear repulsion energy	104.516099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2737	2613
2	A₁	2716	2593
3	A₁	2623	2504
4	A₁	2299	2195
5	A₁	1610	1537
6	A₁	1205	1151
7	A₁	1059	1011
8	A₁	887	847
9	A₁	830	792
10	A₁	713	680
11	A₁	595	568
12	A₁	237	227
13	A₂	2337	2231
14	A₂	1508	1439
15	A₂	1127	1076
16	A₂	1049	1001
17	A₂	949	906
18	A₂	706	674
19	A₂	438	418
20	B₁	2730	2606
21	B₁	2301	2197
22	B₁	1565	1494
23	B₁	1148	1096
24	B₁	1041	994
25	B₁	944	902
26	B₁	790	754
27	B₁	600	573
28	B₂	2717	2594
29	B₂	2620	2501
30	B₂	2322	2217
31	B₂	1359	1298
32	B₂	1187	1133
33	B₂	975	930
34	B₂	909	868
35	B₂	518	495
36	B₂	382	365

Atom	x (Å)	y (Å)	z (Å)
B1	-0.862	0.000	-0.461
B2	0.862	0.000	-0.461
B3	0.000	1.396	0.389
B4	0.000	-1.396	0.389
H5	-1.365	0.000	-1.540
H6	1.365	0.000	-1.540
H7	-1.327	0.916	0.263
H8	-1.327	-0.916	0.263
H9	1.327	-0.916	0.263
H10	1.327	0.916	0.263
H11	0.000	1.429	1.590
H12	0.000	2.428	-0.214
H13	0.000	-1.429	1.590
H14	0.000	-2.428	-0.214

	B1	B2	B3	B4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.7233	1.8482	1.8482	1.1900	2.4743	1.2569	1.2569	2.4804	2.4804	2.6440	2.5885	2.6440	2.5885
B2	1.7233		1.8482	1.8482	2.4743	1.1900	2.4804	2.4804	1.2569	1.2569	2.6440	2.5885	2.6440	2.5885
B3	1.8482	1.8482		2.7924	2.7449	2.7449	1.4164	2.6689	2.6689	1.4164	1.2006	1.1957	3.0694	3.8719
B4	1.8482	1.8482	2.7924		2.7449	2.7449	2.6689	1.4164	1.4164	2.6689	3.0694	3.8719	1.2006	1.1957
H5	1.1900	2.4743	2.7449	2.7449		2.7308	2.0220	2.0220	3.3666	3.3666	3.7010	3.0851	3.7010	3.0851
H6	2.4743	1.1900	2.7449	2.7449	2.7308		3.3666	3.3666	2.0220	2.0220	3.7010	3.0851	3.7010	3.0851
H7	1.2569	2.4804	1.4164	2.6689	2.0220	3.3666		1.8324	3.2245	2.6532	1.9452	2.0673	3.0033	3.6295
H8	1.2569	2.4804	2.6689	1.4164	2.0220	3.3666	1.8324		2.6532	3.2245	3.0033	3.6295	1.9452	2.0673
H9	2.4804	1.2569	2.6689	1.4164	3.3666	2.0220	3.2245	2.6532		1.8324	3.0033	3.6295	1.9452	2.0673
H10	2.4804	1.2569	1.4164	2.6689	3.3666	2.0220	2.6532	3.2245	1.8324		1.9452	2.0673	3.0033	3.6295
H11	2.6440	2.6440	1.2006	3.0694	3.7010	3.7010	1.9452	3.0033	3.0033	1.9452		2.0622	2.8576	4.2581
H12	2.5885	2.5885	1.1957	3.8719	3.0851	3.0851	2.0673	3.6295	3.6295	2.0673	2.0622		4.2581	4.8567
H13	2.6440	2.6440	3.0694	1.2006	3.7010	3.7010	3.0033	1.9452	1.9452	3.0033	2.8576	4.2581		2.0622
H14	2.5885	2.5885	3.8719	1.1957	3.0851	3.0851	3.6295	2.0673	2.0673	3.6295	4.2581	4.8567	2.0622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	B3	62.210	B1	B2	B4	62.210
B1	B2	H6	115.044	B1	B2	H9	111.710
B1	B2	H10	111.710	B1	B3	B2	55.580
B1	B3	H7	42.789	B1	B3	H10	98.016
B1	B3	H11	118.732	B1	B3	H12	114.817
B1	B4	B2	55.580	B1	B4	H8	42.789
B1	B4	H9	98.016	B1	B4	H13	118.732
B1	B4	H14	114.817	B1	H7	B3	87.257
B1	H8	B4	87.257	B2	B1	B3	62.210
B2	B1	B4	62.210	B2	B1	H5	115.044
B2	B1	H7	111.710	B2	B1	H8	111.710
B2	B3	H7	98.016	B2	B3	H10	42.789
B2	B3	H11	118.732	B2	B3	H12	114.817
B2	B4	H8	98.016	B2	B4	H9	42.789
B2	B4	H13	118.732	B2	B4	H14	114.817
B2	H9	B4	87.257	B2	H10	B3	87.257
B3	B1	B4	98.128	B3	B1	H5	127.912
B3	B1	H7	49.954	B3	B1	H8	117.256
B3	B2	B4	98.128	B3	B2	H6	127.912
B3	B2	H9	117.256	B3	B2	H10	49.954
B4	B1	H5	127.912	B4	B1	H7	117.256
B4	B1	H8	49.954	B4	B2	H6	127.912
B4	B2	H9	49.954	B4	B2	H10	117.256
H5	B1	H7	111.424	H5	B1	H8	111.424
H6	B2	H9	111.424	H6	B2	H10	111.424
H7	B1	H8	93.598	H7	B3	H10	138.966
H7	B3	H11	95.666	H7	B3	H12	104.318
H8	B4	H9	138.966	H8	B4	H13	95.666
H8	B4	H14	104.318	H9	B2	H10	93.598
H9	B4	H13	95.666	H9	B4	H14	104.318
H10	B3	H11	95.666	H10	B3	H12	104.318
H11	B3	H12	118.763	H13	B4	H14	118.763

All results from a given calculation for B₄H₁₀ (Tetraborane(10))

using model chemistry: MP4/6-31G*

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

All results from a given calculation for B4H10 (Tetraborane(10))

using model chemistry: MP4/6-31G*

States and conformations

All results from a given calculation for B₄H₁₀ (Tetraborane(10))