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	-104.551106
Energy at 298.15K	-104.562263
HF Energy	-104.453259
Nuclear repulsion energy	104.214644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2779	2779	71.51
2	A₁	2765	2765	14.08
3	A₁	2664	2664	30.62
4	A₁	2278	2278	20.68
5	A₁	1559	1559	10.43
6	A₁	1208	1208	8.87
7	A₁	1058	1058	2.39
8	A₁	864	864	0.16
9	A₁	825	825	0.09
10	A₁	730	730	0.22
11	A₁	579	579	0.03
12	A₁	253	253	6.00
13	A₂	2295	2295	0.00
14	A₂	1455	1455	0.00
15	A₂	1154	1154	0.00
16	A₂	1064	1064	0.00
17	A₂	920	920	0.00
18	A₂	665	665	0.00
19	A₂	430	430	0.00
20	B₁	2770	2770	21.69
21	B₁	2275	2275	16.27
22	B₁	1516	1516	34.67
23	B₁	1170	1170	3.23
24	B₁	1065	1065	40.61
25	B₁	949	949	21.96
26	B₁	773	773	0.05
27	B₁	578	578	29.34
28	B₂	2767	2767	54.47
29	B₂	2662	2662	57.02
30	B₂	2285	2285	129.46
31	B₂	1324	1324	4.81
32	B₂	1185	1185	31.64
33	B₂	944	944	3.79
34	B₂	877	877	57.77
35	B₂	476	476	8.62
36	B₂	384	384	2.33

Atom	x (Å)	y (Å)	z (Å)
B1	-0.862	0.000	-0.480
B2	0.862	0.000	-0.480
B3	0.000	1.400	0.408
B4	0.000	-1.400	0.408
H5	-1.363	0.000	-1.551
H6	1.363	0.000	-1.551
H7	-1.329	0.915	0.243
H8	-1.329	-0.915	0.243
H9	1.329	-0.915	0.243
H10	1.329	0.915	0.243
H11	0.000	1.377	1.601
H12	0.000	2.437	-0.173
H13	0.000	-1.377	1.601
H14	0.000	-2.437	-0.173

	B1	B2	B3	B4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.7236	1.8685	1.8685	1.1822	2.4692	1.2566	1.2566	2.4822	2.4822	2.6398	2.6030	2.6398	2.6030
B2	1.7236		1.8685	1.8685	2.4692	1.1822	2.4822	2.4822	1.2566	1.2566	2.6398	2.6030	2.6398	2.6030
B3	1.8685	1.8685		2.7999	2.7667	2.7667	1.4245	2.6749	2.6749	1.4245	1.1929	1.1885	3.0222	3.8805
B4	1.8685	1.8685	2.7999		2.7667	2.7667	2.6749	1.4245	1.4245	2.6749	3.0222	3.8805	1.1929	1.1885
H5	1.1822	2.4692	2.7667	2.7667		2.7266	2.0139	2.0139	3.3623	3.3623	3.6995	3.1139	3.6995	3.1139
H6	2.4692	1.1822	2.7667	2.7667	2.7266		3.3623	3.3623	2.0139	2.0139	3.6995	3.1139	3.6995	3.1139
H7	1.2566	2.4822	1.4245	2.6749	2.0139	3.3623		1.8307	3.2280	2.6586	1.9555	2.0627	2.9775	3.6301
H8	1.2566	2.4822	2.6749	1.4245	2.0139	3.3623	1.8307		2.6586	3.2280	2.9775	3.6301	1.9555	2.0627
H9	2.4822	1.2566	2.6749	1.4245	3.3623	2.0139	3.2280	2.6586		1.8307	2.9775	3.6301	1.9555	2.0627
H10	2.4822	1.2566	1.4245	2.6749	3.3623	2.0139	2.6586	3.2280	1.8307		1.9555	2.0627	2.9775	3.6301
H11	2.6398	2.6398	1.1929	3.0222	3.6995	3.6995	1.9555	2.9775	2.9775	1.9555		2.0660	2.7539	4.2060
H12	2.6030	2.6030	1.1885	3.8805	3.1139	3.1139	2.0627	3.6301	3.6301	2.0627	2.0660		4.2060	4.8738
H13	2.6398	2.6398	3.0222	1.1929	3.6995	3.6995	2.9775	1.9555	1.9555	2.9775	2.7539	4.2060		2.0660
H14	2.6030	2.6030	3.8805	1.1885	3.1139	3.1139	3.6301	2.0627	2.0627	3.6301	4.2060	4.8738	2.0660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	B3	62.534	B1	B2	B4	62.534
B1	B2	H6	115.102	B1	B2	H9	111.842
B1	B2	H10	111.842	B1	B3	B2	54.931
B1	B3	H7	42.235	B1	B3	H10	96.916
B1	B3	H11	117.439	B1	B3	H12	114.931
B1	B4	B2	54.931	B1	B4	H8	42.235
B1	B4	H9	96.916	B1	B4	H13	117.439
B1	B4	H14	114.931	B1	H7	B3	88.127
B1	H8	B4	88.127	B2	B1	B3	62.534
B2	B1	B4	62.534	B2	B1	H5	115.102
B2	B1	H7	111.842	B2	B1	H8	111.842
B2	B3	H7	96.916	B2	B3	H10	42.235
B2	B3	H11	117.439	B2	B3	H12	114.931
B2	B4	H8	96.916	B2	B4	H9	42.235
B2	B4	H13	117.439	B2	B4	H14	114.931
B2	H9	B4	88.127	B2	H10	B3	88.127
B3	B1	B4	97.047	B3	B1	H5	128.763
B3	B1	H7	49.638	B3	B1	H8	116.352
B3	B2	B4	97.047	B3	B2	H6	128.763
B3	B2	H9	116.352	B3	B2	H10	49.638
B4	B1	H5	128.763	B4	B1	H7	116.352
B4	B1	H8	49.638	B4	B2	H6	128.763
B4	B2	H9	49.638	B4	B2	H10	116.352
H5	B1	H7	111.293	H5	B1	H8	111.293
H6	B2	H9	111.293	H6	B2	H10	111.293
H7	B1	H8	93.508	H7	B3	H10	137.873
H7	B3	H11	96.280	H7	B3	H12	103.897
H8	B4	H9	137.873	H8	B4	H13	96.280
H8	B4	H14	103.897	H9	B2	H10	93.508
H9	B4	H13	96.280	H9	B4	H14	103.897
H10	B3	H11	96.280	H10	B3	H12	103.897
H11	B3	H12	120.348	H13	B4	H14	120.348

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

using model chemistry: B2PLYP=FULL/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

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

using model chemistry: B2PLYP=FULL/3-21G*

States and conformations

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