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	-104.731873
Energy at 298.15K	-104.742779
HF Energy	-104.731873
Nuclear repulsion energy	105.746550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2663	2620	32.87
2	A₁	2626	2584	19.43
3	A₁	2527	2487	35.05
4	A₁	2165	2130	0.13
5	A₁	1573	1548	1.50
6	A₁	1112	1094	2.19
7	A₁	943	928	4.26
8	A₁	838	824	9.63
9	A₁	781	768	0.04
10	A₁	641	631	1.68
11	A₁	618	608	3.55
12	A₁	192	189	11.76
13	A₂	2220	2185	0.00
14	A₂	1499	1475	0.00
15	A₂	1019	1003	0.00
16	A₂	968	952	0.00
17	A₂	898	883	0.00
18	A₂	721	709	0.00
19	A₂	407	401	0.00
20	B₁	2658	2615	17.63
21	B₁	2194	2158	14.89
22	B₁	1518	1493	11.81
23	B₁	1020	1004	9.91
24	B₁	951	936	23.13
25	B₁	875	861	17.12
26	B₁	693	682	8.26
27	B₁	598	588	4.86
28	B₂	2629	2587	59.89
29	B₂	2527	2487	45.57
30	B₂	2194	2159	33.82
31	B₂	1345	1324	8.91
32	B₂	1100	1083	9.41
33	B₂	891	877	13.85
34	B₂	834	820	0.21
35	B₂	632	621	5.10
36	B₂	322	317	2.23

Atom	x (Å)	y (Å)	z (Å)
B1	-0.844	0.000	-0.466
B2	0.844	0.000	-0.466
B3	0.000	1.359	0.378
B4	0.000	-1.359	0.378
H5	-1.375	0.000	-1.534
H6	1.375	0.000	-1.534
H7	-1.319	0.908	0.285
H8	-1.319	-0.908	0.285
H9	1.319	-0.908	0.285
H10	1.319	0.908	0.285
H11	0.000	1.362	1.586
H12	0.000	2.419	-0.184
H13	0.000	-1.362	1.586
H14	0.000	-2.419	-0.184

	B1	B2	B3	B4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.6888	1.8093	1.8093	1.1918	2.4625	1.2708	1.2708	2.4636	2.4636	2.6037	2.5773	2.6037	2.5773
B2	1.6888		1.8093	1.8093	2.4625	1.1918	2.4636	2.4636	1.2708	1.2708	2.6037	2.5773	2.6037	2.5773
B3	1.8093	1.8093		2.7182	2.7189	2.7189	1.3968	2.6246	2.6246	1.3968	1.2074	1.1994	2.9771	3.8193
B4	1.8093	1.8093	2.7182		2.7189	2.7189	2.6246	1.3968	1.3968	2.6246	2.9771	3.8193	1.2074	1.1994
H5	1.1918	2.4625	2.7189	2.7189		2.7496	2.0339	2.0339	3.3747	3.3747	3.6709	3.0922	3.6709	3.0922
H6	2.4625	1.1918	2.7189	2.7189	2.7496		3.3747	3.3747	2.0339	2.0339	3.6709	3.0922	3.6709	3.0922
H7	1.2708	2.4636	1.3968	2.6246	2.0339	3.3747		1.8165	3.2025	2.6375	1.9069	2.0592	2.9300	3.6093
H8	1.2708	2.4636	2.6246	1.3968	2.0339	3.3747	1.8165		2.6375	3.2025	2.9300	3.6093	1.9069	2.0592
H9	2.4636	1.2708	2.6246	1.3968	3.3747	2.0339	3.2025	2.6375		1.8165	2.9300	3.6093	1.9069	2.0592
H10	2.4636	1.2708	1.3968	2.6246	3.3747	2.0339	2.6375	3.2025	1.8165		1.9069	2.0592	2.9300	3.6093
H11	2.6037	2.6037	1.2074	2.9771	3.6709	3.6709	1.9069	2.9300	2.9300	1.9069		2.0609	2.7243	4.1743
H12	2.5773	2.5773	1.1994	3.8193	3.0922	3.0922	2.0592	3.6093	3.6093	2.0592	2.0609		4.1743	4.8372
H13	2.6037	2.6037	2.9771	1.2074	3.6709	3.6709	2.9300	1.9069	1.9069	2.9300	2.7243	4.1743		2.0609
H14	2.5773	2.5773	3.8193	1.1994	3.0922	3.0922	3.6093	2.0592	2.0592	3.6093	4.1743	4.8372	2.0609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	B3	62.180	B1	B2	B4	62.180
B1	B2	H6	116.427	B1	B2	H9	111.918
B1	B2	H10	111.918	B1	B3	B2	55.640
B1	B3	H7	44.427	B1	B3	H10	99.619
B1	B3	H11	117.951	B1	B3	H12	116.410
B1	B4	B2	55.640	B1	B4	H8	44.427
B1	B4	H9	99.619	B1	B4	H13	117.951
B1	B4	H14	116.410	B1	H7	B3	85.274
B1	H8	B4	85.274	B2	B1	B3	62.180
B2	B1	B4	62.180	B2	B1	H5	116.427
B2	B1	H7	111.918	B2	B1	H8	111.918
B2	B3	H7	99.619	B2	B3	H10	44.427
B2	B3	H11	117.951	B2	B3	H12	116.410
B2	B4	H8	99.619	B2	B4	H9	44.427
B2	B4	H13	117.951	B2	B4	H14	116.410
B2	H9	B4	85.274	B2	H10	B3	85.274
B3	B1	B4	97.385	B3	B1	H5	128.737
B3	B1	H7	50.299	B3	B1	H8	115.781
B3	B2	B4	97.385	B3	B2	H6	128.737
B3	B2	H9	115.781	B3	B2	H10	50.299
B4	B1	H5	128.737	B4	B1	H7	115.781
B4	B1	H8	50.299	B4	B2	H6	128.737
B4	B2	H9	50.299	B4	B2	H10	115.781
H5	B1	H7	111.319	H5	B1	H8	111.319
H6	B2	H9	111.319	H6	B2	H10	111.319
H7	B1	H8	91.236	H7	B3	H10	141.515
H7	B3	H11	93.862	H7	B3	H12	104.712
H8	B4	H9	141.515	H8	B4	H13	93.862
H8	B4	H14	104.712	H9	B2	H10	91.236
H9	B4	H13	93.862	H9	B4	H14	104.712
H10	B3	H11	93.862	H10	B3	H12	104.712
H11	B3	H12	117.803	H13	B4	H14	117.803

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

using model chemistry: LSDA/6-31G(2df,p)

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	-0.194
2	B	-0.194
3	B	-0.256
4	B	-0.256
5	H	0.031
6	H	0.031
7	H	0.193
8	H	0.193
9	H	0.193
10	H	0.193
11	H	0.021
12	H	0.012
13	H	0.021
14	H	0.012

<r²>	88.344
(<r²>)^1/2	9.399

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

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