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	-104.748551
Energy at 298.15K	-104.759719
HF Energy	-104.748551
Nuclear repulsion energy	104.534770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2752	2645	58.24
2	A₁	2730	2624	20.89
3	A₁	2630	2528	28.58
4	A₁	2235	2148	11.53
5	A₁	1556	1495	8.13
6	A₁	1180	1134	6.02
7	A₁	1009	970	4.90
8	A₁	863	830	0.23
9	A₁	826	794	0.04
10	A₁	705	678	0.11
11	A₁	598	575	0.18
12	A₁	248	239	6.63
13	A₂	2266	2178	0.00
14	A₂	1453	1397	0.00
15	A₂	1126	1083	0.00
16	A₂	1053	1012	0.00
17	A₂	924	888	0.00
18	A₂	683	657	0.00
19	A₂	412	396	0.00
20	B₁	2743	2637	21.76
21	B₁	2238	2152	13.04
22	B₁	1510	1452	25.09
23	B₁	1138	1094	1.88
24	B₁	1058	1017	31.15
25	B₁	932	896	17.52
26	B₁	741	712	0.71
27	B₁	596	573	22.64
28	B₂	2732	2626	54.50
29	B₂	2629	2527	56.76
30	B₂	2252	2165	91.14
31	B₂	1317	1266	3.93
32	B₂	1160	1115	22.78
33	B₂	912	877	2.30
34	B₂	878	844	41.06
35	B₂	525	504	5.15
36	B₂	388	373	5.03

Atom	x (Å)	y (Å)	z (Å)
B1	-0.858	0.000	-0.483
B2	0.858	0.000	-0.483
B3	0.000	1.383	0.406
B4	0.000	-1.383	0.406
H5	-1.365	0.000	-1.554
H6	1.365	0.000	-1.554
H7	-1.335	0.917	0.246
H8	-1.335	-0.917	0.246
H9	1.335	-0.917	0.246
H10	1.335	0.917	0.246
H11	0.000	1.345	1.603
H12	0.000	2.434	-0.157
H13	0.000	-1.345	1.603
H14	0.000	-2.434	-0.157

	B1	B2	B3	B4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.7153	1.8539	1.8539	1.1851	2.4673	1.2642	1.2642	2.4853	2.4853	2.6260	2.6013	2.6260	2.6013
B2	1.7153		1.8539	1.8539	2.4673	1.1851	2.4853	2.4853	1.2642	1.2642	2.6260	2.6013	2.6260	2.6013
B3	1.8539	1.8539		2.7653	2.7596	2.7596	1.4227	2.6634	2.6634	1.4227	1.1976	1.1927	2.9792	3.8581
B4	1.8539	1.8539	2.7653		2.7596	2.7596	2.6634	1.4227	1.4227	2.6634	2.9792	3.8581	1.1976	1.1927
H5	1.1851	2.4673	2.7596	2.7596		2.7302	2.0195	2.0195	3.3713	3.3713	3.6930	3.1208	3.6930	3.1208
H6	2.4673	1.1851	2.7596	2.7596	2.7302		3.3713	3.3713	2.0195	2.0195	3.6930	3.1208	3.6930	3.1208
H7	1.2642	2.4853	1.4227	2.6634	2.0195	3.3713		1.8333	3.2382	2.6693	1.9513	2.0606	2.9565	3.6292
H8	1.2642	2.4853	2.6634	1.4227	2.0195	3.3713	1.8333		2.6693	3.2382	2.9565	3.6292	1.9513	2.0606
H9	2.4853	1.2642	2.6634	1.4227	3.3713	2.0195	3.2382	2.6693		1.8333	2.9565	3.6292	1.9513	2.0606
H10	2.4853	1.2642	1.4227	2.6634	3.3713	2.0195	2.6693	3.2382	1.8333		1.9513	2.0606	2.9565	3.6292
H11	2.6260	2.6260	1.1976	2.9792	3.6930	3.6930	1.9513	2.9565	2.9565	1.9513		2.0696	2.6908	4.1693
H12	2.6013	2.6013	1.1927	3.8581	3.1208	3.1208	2.0606	3.6292	3.6292	2.0606	2.0696		4.1693	4.8683
H13	2.6260	2.6260	2.9792	1.1976	3.6930	3.6930	2.9565	1.9513	1.9513	2.9565	2.6908	4.1693		2.0696
H14	2.6013	2.6013	3.8581	1.1927	3.1208	3.1208	3.6292	2.0606	2.0606	3.6292	4.1693	4.8683	2.0696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	B3	62.445	B1	B2	B4	62.445
B1	B2	H6	115.352	B1	B2	H9	112.168
B1	B2	H10	112.168	B1	B3	B2	55.111
B1	B3	H7	42.921	B1	B3	H10	97.795
B1	B3	H11	117.122	B1	B3	H12	115.548
B1	B4	B2	55.111	B1	B4	H8	42.921
B1	B4	H9	97.795	B1	B4	H13	117.122
B1	B4	H14	115.548	B1	H7	B3	87.047
B1	H8	B4	87.047	B2	B1	B3	62.445
B2	B1	B4	62.445	B2	B1	H5	115.352
B2	B1	H7	112.168	B2	B1	H8	112.168
B2	B3	H7	97.795	B2	B3	H10	42.921
B2	B3	H11	117.122	B2	B3	H12	115.548
B2	B4	H8	97.795	B2	B4	H9	42.921
B2	B4	H13	117.122	B2	B4	H14	115.548
B2	H9	B4	87.047	B2	H10	B3	87.047
B3	B1	B4	96.459	B3	B1	H5	129.142
B3	B1	H7	50.032	B3	B1	H8	116.057
B3	B2	B4	96.459	B3	B2	H6	129.142
B3	B2	H9	116.057	B3	B2	H10	50.032
B4	B1	H5	129.142	B4	B1	H7	116.057
B4	B1	H8	50.032	B4	B2	H6	129.142
B4	B2	H9	50.032	B4	B2	H10	116.057
H5	B1	H7	111.039	H5	B1	H8	111.039
H6	B2	H9	111.039	H6	B2	H10	111.039
H7	B1	H8	92.959	H7	B3	H10	139.465
H7	B3	H11	95.884	H7	B3	H12	103.623
H8	B4	H9	139.465	H8	B4	H13	95.884
H8	B4	H14	103.623	H9	B2	H10	92.959
H9	B4	H13	95.884	H9	B4	H14	103.623
H10	B3	H11	95.884	H10	B3	H12	103.623
H11	B3	H12	119.947	H13	B4	H14	119.947

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

using model chemistry: B3PW91/3-21G

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	-0.381
2	B	-0.381
3	B	-0.335
4	B	-0.335
5	H	0.116
6	H	0.116
7	H	0.176
8	H	0.176
9	H	0.176
10	H	0.176
11	H	0.137
12	H	0.111
13	H	0.137
14	H	0.111

<r²>	90.641
(<r²>)^1/2	9.521

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

using model chemistry: B3PW91/3-21G

States and conformations

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