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	-105.391943
Energy at 298.15K	-105.402886
HF Energy	-105.391943
Nuclear repulsion energy	103.893917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2681	2602	102.83
2	A₁	2660	2581	27.60
3	A₁	2574	2498	51.50
4	A₁	2212	2147	12.82
5	A₁	1555	1509	7.52
6	A₁	1171	1137	9.56
7	A₁	984	955	4.99
8	A₁	853	827	0.00
9	A₁	800	777	1.15
10	A₁	666	647	0.04
11	A₁	554	538	0.08
12	A₁	218	211	7.75
13	A₂	2238	2171	0.00
14	A₂	1450	1407	0.00
15	A₂	1061	1029	0.00
16	A₂	1018	987	0.00
17	A₂	891	864	0.00
18	A₂	673	653	0.00
19	A₂	408	396	0.00
20	B₁	2670	2591	33.24
21	B₁	2212	2147	9.68
22	B₁	1518	1473	37.85
23	B₁	1076	1044	18.59
24	B₁	985	956	46.52
25	B₁	904	877	14.34
26	B₁	754	732	1.07
27	B₁	562	546	17.46
28	B₂	2662	2583	77.74
29	B₂	2569	2493	79.12
30	B₂	2227	2161	122.71
31	B₂	1311	1272	5.27
32	B₂	1153	1119	37.70
33	B₂	928	900	20.24
34	B₂	876	850	32.85
35	B₂	474	460	9.47
36	B₂	348	338	1.46

Atom	x (Å)	y (Å)	z (Å)
B1	-0.863	0.000	-0.466
B2	0.863	0.000	-0.466
B3	0.000	1.417	0.392
B4	0.000	-1.417	0.392
H5	-1.379	0.000	-1.537
H6	1.379	0.000	-1.537
H7	-1.324	0.920	0.269
H8	-1.324	-0.920	0.269
H9	1.324	-0.920	0.269
H10	1.324	0.920	0.269
H11	0.000	1.448	1.592
H12	0.000	2.444	-0.221
H13	0.000	-1.448	1.592
H14	0.000	-2.444	-0.221

	B1	B2	B3	B4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.7266	1.8677	1.8677	1.1893	2.4852	1.2639	1.2639	2.4839	2.4839	2.6598	2.6031	2.6598	2.6031
B2	1.7266		1.8677	1.8677	2.4852	1.1893	2.4839	2.4839	1.2639	1.2639	2.6598	2.6031	2.6598	2.6031
B3	1.8677	1.8677		2.8340	2.7624	2.7624	1.4198	2.6885	2.6885	1.4198	1.2003	1.1955	3.1060	3.9089
B4	1.8677	1.8677	2.8340		2.7624	2.7624	2.6885	1.4198	1.4198	2.6885	3.1060	3.9089	1.2003	1.1955
H5	1.1893	2.4852	2.7624	2.7624		2.7580	2.0274	2.0274	3.3785	3.3785	3.7133	3.0993	3.7133	3.0993
H6	2.4852	1.1893	2.7624	2.7624	2.7580		3.3785	3.3785	2.0274	2.0274	3.7133	3.0993	3.7133	3.0993
H7	1.2639	2.4839	1.4198	2.6885	2.0274	3.3785		1.8392	3.2243	2.6482	1.9449	2.0774	3.0180	3.6474
H8	1.2639	2.4839	2.6885	1.4198	2.0274	3.3785	1.8392		2.6482	3.2243	3.0180	3.6474	1.9449	2.0774
H9	2.4839	1.2639	2.6885	1.4198	3.3785	2.0274	3.2243	2.6482		1.8392	3.0180	3.6474	1.9449	2.0774
H10	2.4839	1.2639	1.4198	2.6885	3.3785	2.0274	2.6482	3.2243	1.8392		1.9449	2.0774	3.0180	3.6474
H11	2.6598	2.6598	1.2003	3.1060	3.7133	3.7133	1.9449	3.0180	3.0180	1.9449		2.0679	2.8959	4.2929
H12	2.6031	2.6031	1.1955	3.9089	3.0993	3.0993	2.0774	3.6474	3.6474	2.0774	2.0679		4.2929	4.8872
H13	2.6598	2.6598	3.1060	1.2003	3.7133	3.7133	3.0180	1.9449	1.9449	3.0180	2.8959	4.2929		2.0679
H14	2.6031	2.6031	3.9089	1.1955	3.0993	3.0993	3.6474	2.0774	2.0774	3.6474	4.2929	4.8872	2.0679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	B3	62.469	B1	B2	B4	62.469
B1	B2	H6	115.698	B1	B2	H9	111.384
B1	B2	H10	111.384	B1	B3	B2	55.062
B1	B3	H7	42.553	B1	B3	H10	97.210
B1	B3	H11	118.588	B1	B3	H12	114.598
B1	B4	B2	55.062	B1	B4	H8	42.553
B1	B4	H9	97.210	B1	B4	H13	118.588
B1	B4	H14	114.598	B1	H7	B3	88.007
B1	H8	B4	88.007	B2	B1	B3	62.469
B2	B1	B4	62.469	B2	B1	H5	115.698
B2	B1	H7	111.384	B2	B1	H8	111.384
B2	B3	H7	97.210	B2	B3	H10	42.553
B2	B3	H11	118.588	B2	B3	H12	114.598
B2	B4	H8	97.210	B2	B4	H9	42.553
B2	B4	H13	118.588	B2	B4	H14	114.598
B2	H9	B4	88.007	B2	H10	B3	88.007
B3	B1	B4	98.694	B3	B1	H5	127.888
B3	B1	H7	49.440	B3	B1	H8	116.987
B3	B2	B4	98.694	B3	B2	H6	127.888
B3	B2	H9	116.987	B3	B2	H10	49.440
B4	B1	H5	127.888	B4	B1	H7	116.987
B4	B1	H8	49.440	B4	B2	H6	127.888
B4	B2	H9	49.440	B4	B2	H10	116.987
H5	B1	H7	111.438	H5	B1	H8	111.438
H6	B2	H9	111.438	H6	B2	H10	111.438
H7	B1	H8	93.373	H7	B3	H10	137.691
H7	B3	H11	95.491	H7	B3	H12	104.858
H8	B4	H9	137.691	H8	B4	H13	95.491
H8	B4	H14	104.858	H9	B2	H10	93.373
H9	B4	H13	95.491	H9	B4	H14	104.858
H10	B3	H11	95.491	H10	B3	H12	104.858
H11	B3	H12	119.347	H13	B4	H14	119.347

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

using model chemistry: B3LYP/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	-2.529
2	B	-2.529
3	B	-3.442
4	B	-3.442
5	H	1.147
6	H	1.147
7	H	1.086
8	H	1.086
9	H	1.086
10	H	1.086
11	H	1.373
12	H	1.279
13	H	1.373
14	H	1.279

<r²>	92.121
(<r²>)^1/2	9.598

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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