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	-105.177838
Energy at 298.15K	-105.188715
HF Energy	-105.177838
Nuclear repulsion energy	104.243394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2665	2627	69.44
2	A₁	2637	2600	33.38
3	A₁	2548	2511	44.01
4	A₁	2186	2155	4.95
5	A₁	1550	1528	4.27
6	A₁	1139	1122	5.62
7	A₁	966	952	6.10
8	A₁	845	833	1.59
9	A₁	794	783	0.42
10	A₁	660	651	0.59
11	A₁	586	578	0.55
12	A₁	197	195	8.65
13	A₂	2230	2198	0.00
14	A₂	1439	1418	0.00
15	A₂	1059	1044	0.00
16	A₂	1002	988	0.00
17	A₂	898	885	0.00
18	A₂	693	683	0.00
19	A₂	403	397	0.00
20	B₁	2659	2621	24.76
21	B₁	2202	2171	6.50
22	B₁	1492	1471	30.54
23	B₁	1067	1052	6.77
24	B₁	987	972	36.13
25	B₁	892	879	13.03
26	B₁	723	713	2.18
27	B₁	580	571	13.13
28	B₂	2639	2602	73.33
29	B₂	2545	2508	62.21
30	B₂	2211	2179	78.22
31	B₂	1309	1290	8.74
32	B₂	1125	1109	22.11
33	B₂	910	897	18.41
34	B₂	865	853	9.39
35	B₂	552	544	6.62
36	B₂	343	338	1.68

Atom	x (Å)	y (Å)	z (Å)
B1	-0.860	0.000	-0.465
B2	0.860	0.000	-0.465
B3	0.000	1.395	0.387
B4	0.000	-1.395	0.387
H5	-1.379	0.000	-1.542
H6	1.379	0.000	-1.542
H7	-1.334	0.922	0.272
H8	-1.334	-0.922	0.272
H9	1.334	-0.922	0.272
H10	1.334	0.922	0.272
H11	0.000	1.424	1.595
H12	0.000	2.438	-0.211
H13	0.000	-1.424	1.595
H14	0.000	-2.438	-0.211

	B1	B2	B3	B4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.7207	1.8473	1.8473	1.1959	2.4851	1.2719	1.2719	2.4919	2.4919	2.6475	2.5978	2.6475	2.5978
B2	1.7207		1.8473	1.8473	2.4851	1.1959	2.4919	2.4919	1.2719	1.2719	2.6475	2.5978	2.6475	2.5978
B3	1.8473	1.8473		2.7906	2.7516	2.7516	1.4204	2.6766	2.6766	1.4204	1.2082	1.2020	3.0669	3.8797
B4	1.8473	1.8473	2.7906		2.7516	2.7516	2.6766	1.4204	1.4204	2.6766	3.0669	3.8797	1.2082	1.2020
H5	1.1959	2.4851	2.7516	2.7516		2.7580	2.0358	2.0358	3.3918	3.3918	3.7109	3.1014	3.7109	3.1014
H6	2.4851	1.1959	2.7516	2.7516	2.7580		3.3918	3.3918	2.0358	2.0358	3.7109	3.1014	3.7109	3.1014
H7	1.2719	2.4919	1.4204	2.6766	2.0358	3.3918		1.8443	3.2439	2.6686	1.9447	2.0764	3.0056	3.6475
H8	1.2719	2.4919	2.6766	1.4204	2.0358	3.3918	1.8443		2.6686	3.2439	3.0056	3.6475	1.9447	2.0764
H9	2.4919	1.2719	2.6766	1.4204	3.3918	2.0358	3.2439	2.6686		1.8443	3.0056	3.6475	1.9447	2.0764
H10	2.4919	1.2719	1.4204	2.6766	3.3918	2.0358	2.6686	3.2439	1.8443		1.9447	2.0764	3.0056	3.6475
H11	2.6475	2.6475	1.2082	3.0669	3.7109	3.7109	1.9447	3.0056	3.0056	1.9447		2.0712	2.8474	4.2631
H12	2.5978	2.5978	1.2020	3.8797	3.1014	3.1014	2.0764	3.6475	3.6475	2.0764	2.0712		4.2631	4.8761
H13	2.6475	2.6475	3.0669	1.2082	3.7109	3.7109	3.0056	1.9447	1.9447	3.0056	2.8474	4.2631		2.0712
H14	2.5978	2.5978	3.8797	1.2020	3.1014	3.1014	3.6475	2.0764	2.0764	3.6475	4.2631	4.8761	2.0712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	B3	62.243	B1	B2	B4	62.243
B1	B2	H6	115.700	B1	B2	H9	111.877
B1	B2	H10	111.877	B1	B3	B2	55.514
B1	B3	H7	43.410	B1	B3	H10	98.542
B1	B3	H11	118.602	B1	B3	H12	115.205
B1	B4	B2	55.514	B1	B4	H8	43.410
B1	B4	H9	98.542	B1	B4	H13	118.602
B1	B4	H14	115.205	B1	H7	B3	86.469
B1	H8	B4	86.469	B2	B1	B3	62.243
B2	B1	B4	62.243	B2	B1	H5	115.700
B2	B1	H7	111.877	B2	B1	H8	111.877
B2	B3	H7	98.542	B2	B3	H10	43.410
B2	B3	H11	118.602	B2	B3	H12	115.205
B2	B4	H8	98.542	B2	B4	H9	43.410
B2	B4	H13	118.602	B2	B4	H14	115.205
B2	H9	B4	86.469	B2	H10	B3	86.469
B3	B1	B4	98.105	B3	B1	H5	128.130
B3	B1	H7	50.122	B3	B1	H8	117.005
B3	B2	B4	98.105	B3	B2	H6	128.130
B3	B2	H9	117.005	B3	B2	H10	50.122
B4	B1	H5	128.130	B4	B1	H7	117.005
B4	B1	H8	50.122	B4	B2	H6	128.130
B4	B2	H9	50.122	B4	B2	H10	117.005
H5	B1	H7	111.121	H5	B1	H8	111.121
H6	B2	H9	111.121	H6	B2	H10	111.121
H7	B1	H8	92.941	H7	B3	H10	139.902
H7	B3	H11	95.096	H7	B3	H12	104.399
H8	B4	H9	139.902	H8	B4	H13	95.096
H8	B4	H14	104.399	H9	B2	H10	92.941
H9	B4	H13	95.096	H9	B4	H14	104.399
H10	B3	H11	95.096	H10	B3	H12	104.399
H11	B3	H12	118.485	H13	B4	H14	118.485

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

using model chemistry: PBEPBE/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

Number	Element	Mulliken
1	B	-0.212
2	B	-0.212
3	B	-0.261
4	B	-0.261
5	H	0.069
6	H	0.069
7	H	0.159
8	H	0.159
9	H	0.159
10	H	0.159
11	H	0.042
12	H	0.045
13	H	0.042
14	H	0.045

<r²>	90.681
(<r²>)^1/2	9.523

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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