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	-105.010793
Energy at 298.15K	-105.022075
HF Energy	-104.474699
Nuclear repulsion energy	105.504933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2790	2622	51.87
2	A₁	2764	2598	31.21
3	A₁	2669	2508	35.39
4	A₁	2300	2161	6.14
5	A₁	1605	1509	7.34
6	A₁	1211	1139	8.73
7	A₁	1024	962	4.81
8	A₁	872	820	0.40
9	A₁	830	780	1.11
10	A₁	696	654	0.16
11	A₁	620	582	0.23
12	A₁	252	237	8.55
13	A₂	2350	2208	0.00
14	A₂	1520	1429	0.00
15	A₂	1119	1052	0.00
16	A₂	1062	998	0.00
17	A₂	952	894	0.00
18	A₂	723	679	0.00
19	A₂	419	394	0.00
20	B₁	2782	2615	22.33
21	B₁	2311	2172	19.99
22	B₁	1553	1460	38.08
23	B₁	1123	1056	17.78
24	B₁	1051	988	50.66
25	B₁	950	892	14.40
26	B₁	758	713	2.15
27	B₁	608	572	15.21
28	B₂	2765	2599	59.08
29	B₂	2666	2506	69.56
30	B₂	2328	2188	83.35
31	B₂	1363	1281	4.46
32	B₂	1193	1122	34.65
33	B₂	957	900	19.38
34	B₂	903	849	16.68
35	B₂	582	547	10.22
36	B₂	367	345	3.65

Atom	x (Å)	y (Å)	z (Å)
B1	-0.857	0.000	-0.466
B2	0.857	0.000	-0.466
B3	0.000	1.373	0.387
B4	0.000	-1.373	0.387
H5	-1.354	0.000	-1.533
H6	1.354	0.000	-1.533
H7	-1.321	0.898	0.271
H8	-1.321	-0.898	0.271
H9	1.321	-0.898	0.271
H10	1.321	0.898	0.271
H11	0.000	1.377	1.578
H12	0.000	2.407	-0.195
H13	0.000	-1.377	1.578
H14	0.000	-2.407	-0.195

	B1	B2	B3	B4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.7130	1.8292	1.8292	1.1780	2.4553	1.2506	1.2506	2.4677	2.4677	2.6092	2.5687	2.6092	2.5687
B2	1.7130		1.8292	1.8292	2.4553	1.1780	2.4677	2.4677	1.2506	1.2506	2.6092	2.5687	2.6092	2.5687
B3	1.8292	1.8292		2.7461	2.7217	2.7217	1.4085	2.6296	2.6296	1.4085	1.1911	1.1861	2.9971	3.8241
B4	1.8292	1.8292	2.7461		2.7217	2.7217	2.6296	1.4085	1.4085	2.6296	2.9971	3.8241	1.1911	1.1861
H5	1.1780	2.4553	2.7217	2.7217		2.7090	2.0154	2.0154	3.3494	3.3494	3.6623	3.0687	3.6623	3.0687
H6	2.4553	1.1780	2.7217	2.7217	2.7090		3.3494	3.3494	2.0154	2.0154	3.6623	3.0687	3.6623	3.0687
H7	1.2506	2.4677	1.4085	2.6296	2.0154	3.3494		1.7957	3.1942	2.6417	1.9193	2.0586	2.9377	3.5889
H8	1.2506	2.4677	2.6296	1.4085	2.0154	3.3494	1.7957		2.6417	3.1942	2.9377	3.5889	1.9193	2.0586
H9	2.4677	1.2506	2.6296	1.4085	3.3494	2.0154	3.1942	2.6417		1.7957	2.9377	3.5889	1.9193	2.0586
H10	2.4677	1.2506	1.4085	2.6296	3.3494	2.0154	2.6417	3.1942	1.7957		1.9193	2.0586	2.9377	3.5889
H11	2.6092	2.6092	1.1911	2.9971	3.6623	3.6623	1.9193	2.9377	2.9377	1.9193		2.0503	2.7545	4.1786
H12	2.5687	2.5687	1.1861	3.8241	3.0687	3.0687	2.0586	3.5889	3.5889	2.0586	2.0503		4.1786	4.8130
H13	2.6092	2.6092	2.9971	1.1911	3.6623	3.6623	2.9377	1.9193	1.9193	2.9377	2.7545	4.1786		2.0503
H14	2.5687	2.5687	3.8241	1.1861	3.0687	3.0687	3.5889	2.0586	2.0586	3.5889	4.1786	4.8130	2.0503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	B3	62.079	B1	B2	B4	62.079
B1	B2	H6	115.006	B1	B2	H9	111.794
B1	B2	H10	111.794	B1	B3	B2	55.841
B1	B3	H7	43.046	B1	B3	H10	98.475
B1	B3	H11	117.959	B1	B3	H12	115.167
B1	B4	B2	55.841	B1	B4	H8	43.046
B1	B4	H9	98.475	B1	B4	H13	117.959
B1	B4	H14	115.167	B1	H7	B3	86.712
B1	H8	B4	86.712	B2	B1	B3	62.079
B2	B1	B4	62.079	B2	B1	H5	115.006
B2	B1	H7	111.794	B2	B1	H8	111.794
B2	B3	H7	98.475	B2	B3	H10	43.046
B2	B3	H11	117.959	B2	B3	H12	115.167
B2	B4	H8	98.475	B2	B4	H9	43.046
B2	B4	H13	117.959	B2	B4	H14	115.167
B2	H9	B4	86.712	B2	H10	B3	86.712
B3	B1	B4	97.287	B3	B1	H5	128.347
B3	B1	H7	50.242	B3	B1	H8	115.988
B3	B2	B4	97.287	B3	B2	H6	128.347
B3	B2	H9	115.988	B3	B2	H10	50.242
B4	B1	H5	128.347	B4	B1	H7	115.988
B4	B1	H8	50.242	B4	B2	H6	128.347
B4	B2	H9	50.242	B4	B2	H10	115.988
H5	B1	H7	112.132	H5	B1	H8	112.132
H6	B2	H9	112.132	H6	B2	H10	112.132
H7	B1	H8	91.763	H7	B3	H10	139.353
H7	B3	H11	94.804	H7	B3	H12	104.682
H8	B4	H9	139.353	H8	B4	H13	94.804
H8	B4	H14	104.682	H9	B2	H10	91.763
H9	B4	H13	94.804	H9	B4	H14	104.682
H10	B3	H11	94.804	H10	B3	H12	104.682
H11	B3	H12	119.185	H13	B4	H14	119.185

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

using model chemistry: MP2=FULL/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

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

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

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