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	-104.717884
Energy at 298.15K	-104.728794
HF Energy	-104.717884
Nuclear repulsion energy	105.334329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2641	2611	41.04
2	A₁	2603	2573	23.37
3	A₁	2504	2476	41.02
4	A₁	2152	2127	0.17
5	A₁	1559	1541	1.35
6	A₁	1105	1092	2.25
7	A₁	940	929	3.16
8	A₁	828	819	8.94
9	A₁	786	777	0.11
10	A₁	638	630	1.48
11	A₁	613	606	3.76
12	A₁	205	203	11.13
13	A₂	2204	2179	0.00
14	A₂	1491	1474	0.00
15	A₂	999	988	0.00
16	A₂	952	941	0.00
17	A₂	879	869	0.00
18	A₂	716	708	0.00
19	A₂	403	398	0.00
20	B₁	2633	2604	21.25
21	B₁	2176	2151	13.38
22	B₁	1508	1490	10.04
23	B₁	1000	989	11.91
24	B₁	927	917	16.37
25	B₁	865	856	16.15
26	B₁	691	683	6.36
27	B₁	592	586	4.33
28	B₂	2606	2577	69.93
29	B₂	2504	2475	47.45
30	B₂	2179	2154	33.29
31	B₂	1331	1316	8.03
32	B₂	1088	1076	11.32
33	B₂	879	869	17.28
34	B₂	826	817	0.00
35	B₂	631	623	5.53
36	B₂	323	319	2.05

Atom	x (Å)	y (Å)	z (Å)
B1	-0.847	0.000	-0.466
B2	0.847	0.000	-0.466
B3	0.000	1.365	0.377
B4	0.000	-1.365	0.377
H5	-1.375	0.000	-1.542
H6	1.375	0.000	-1.542
H7	-1.325	0.909	0.293
H8	-1.325	-0.909	0.293
H9	1.325	-0.909	0.293
H10	1.325	0.909	0.293
H11	0.000	1.368	1.592
H12	0.000	2.430	-0.190
H13	0.000	-1.368	1.592
H14	0.000	-2.430	-0.190

	B1	B2	B3	B4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.6936	1.8143	1.8143	1.1986	2.4686	1.2774	1.2774	2.4737	2.4737	2.6123	2.5878	2.6123	2.5878
B2	1.6936		1.8143	1.8143	2.4686	1.1986	2.4737	2.4737	1.2774	1.2774	2.6123	2.5878	2.6123	2.5878
B3	1.8143	1.8143		2.7298	2.7274	2.7274	1.4036	2.6332	2.6332	1.4036	1.2146	1.2066	2.9903	3.8369
B4	1.8143	1.8143	2.7298		2.7274	2.7274	2.6332	1.4036	1.4036	2.6332	2.9903	3.8369	1.2146	1.2066
H5	1.1986	2.4686	2.7274	2.7274		2.7500	2.0488	2.0488	3.3888	3.3888	3.6857	3.1020	3.6857	3.1020
H6	2.4686	1.1986	2.7274	2.7274	2.7500		3.3888	3.3888	2.0488	2.0488	3.6857	3.1020	3.6857	3.1020
H7	1.2774	2.4737	1.4036	2.6332	2.0488	3.3888		1.8183	3.2135	2.6497	1.9111	2.0739	2.9370	3.6245
H8	1.2774	2.4737	2.6332	1.4036	2.0488	3.3888	1.8183		2.6497	3.2135	2.9370	3.6245	1.9111	2.0739
H9	2.4737	1.2774	2.6332	1.4036	3.3888	2.0488	3.2135	2.6497		1.8183	2.9370	3.6245	1.9111	2.0739
H10	2.4737	1.2774	1.4036	2.6332	3.3888	2.0488	2.6497	3.2135	1.8183		1.9111	2.0739	2.9370	3.6245
H11	2.6123	2.6123	1.2146	2.9903	3.6857	3.6857	1.9111	2.9370	2.9370	1.9111		2.0746	2.7353	4.1948
H12	2.5878	2.5878	1.2066	3.8369	3.1020	3.1020	2.0739	3.6245	3.6245	2.0739	2.0746		4.1948	4.8595
H13	2.6123	2.6123	2.9903	1.2146	3.6857	3.6857	2.9370	1.9111	1.9111	2.9370	2.7353	4.1948		2.0746
H14	2.5878	2.5878	3.8369	1.2066	3.1020	3.1020	3.6245	2.0739	2.0739	3.6245	4.1948	4.8595	2.0746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	B3	62.178	B1	B2	B4	62.178
B1	B2	H6	116.147	B1	B2	H9	111.976
B1	B2	H10	111.976	B1	B3	B2	55.644
B1	B3	H7	44.541	B1	B3	H10	99.691
B1	B3	H11	117.819	B1	B3	H12	116.434
B1	B4	B2	55.644	B1	B4	H8	44.541
B1	B4	H9	99.691	B1	B4	H13	117.819
B1	B4	H14	116.434	B1	H7	B3	85.042
B1	H8	B4	85.042	B2	B1	B3	62.178
B2	B1	B4	62.178	B2	B1	H5	116.147
B2	B1	H7	111.976	B2	B1	H8	111.976
B2	B3	H7	99.691	B2	B3	H10	44.541
B2	B3	H11	117.819	B2	B3	H12	116.434
B2	B4	H8	99.691	B2	B4	H9	44.541
B2	B4	H13	117.819	B2	B4	H14	116.434
B2	H9	B4	85.042	B2	H10	B3	85.042
B3	B1	B4	97.579	B3	B1	H5	128.542
B3	B1	H7	50.417	B3	B1	H8	115.700
B3	B2	B4	97.579	B3	B2	H6	128.542
B3	B2	H9	115.700	B3	B2	H10	50.417
B4	B1	H5	128.542	B4	B1	H7	115.700
B4	B1	H8	50.417	B4	B2	H6	128.542
B4	B2	H9	50.417	B4	B2	H10	115.700
H5	B1	H7	111.637	H5	B1	H8	111.637
H6	B2	H9	111.637	H6	B2	H10	111.637
H7	B1	H8	90.751	H7	B3	H10	141.434
H7	B3	H11	93.484	H7	B3	H12	104.970
H8	B4	H9	141.434	H8	B4	H13	93.484
H8	B4	H14	104.970	H9	B2	H10	90.751
H9	B4	H13	93.484	H9	B4	H14	104.970
H10	B3	H11	93.484	H10	B3	H12	104.970
H11	B3	H12	117.929	H13	B4	H14	117.929

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

using model chemistry: LSDA/aug-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	B	-2.132
2	B	-2.132
3	B	-3.384
4	B	-3.384
5	H	0.968
6	H	0.968
7	H	1.045
8	H	1.045
9	H	1.045
10	H	1.045
11	H	1.294
12	H	1.163
13	H	1.294
14	H	1.163

<r²>	89.514
(<r²>)^1/2	9.461

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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