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	-105.417660
Energy at 298.15K	-105.428639
HF Energy	-105.417660
Nuclear repulsion energy	104.359138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2688	2599	93.79
2	A₁	2666	2577	34.71
3	A₁	2580	2494	50.69
4	A₁	2215	2141	13.14
5	A₁	1560	1509	7.77
6	A₁	1176	1137	9.04
7	A₁	997	964	5.29
8	A₁	855	826	0.01
9	A₁	800	773	0.81
10	A₁	675	653	0.09
11	A₁	556	538	0.06
12	A₁	215	208	7.70
13	A₂	2243	2168	0.00
14	A₂	1452	1404	0.00
15	A₂	1078	1043	0.00
16	A₂	1031	997	0.00
17	A₂	909	879	0.00
18	A₂	675	653	0.00
19	A₂	417	403	0.00
20	B₁	2680	2591	32.64
21	B₁	2221	2147	12.56
22	B₁	1520	1470	39.48
23	B₁	1097	1060	13.28
24	B₁	1005	972	45.68
25	B₁	915	884	14.05
26	B₁	761	736	1.01
27	B₁	566	548	19.69
28	B₂	2667	2579	78.60
29	B₂	2576	2490	74.59
30	B₂	2230	2156	122.65
31	B₂	1318	1274	5.85
32	B₂	1159	1121	34.35
33	B₂	937	906	20.47
34	B₂	880	851	31.28
35	B₂	473	457	9.60
36	B₂	355	344	1.34

Atom	x (Å)	y (Å)	z (Å)
B1	-0.860	0.000	-0.462
B2	0.860	0.000	-0.462
B3	0.000	1.413	0.389
B4	0.000	-1.413	0.389
H5	-1.373	0.000	-1.526
H6	1.373	0.000	-1.526
H7	-1.318	0.919	0.265
H8	-1.318	-0.919	0.265
H9	1.318	-0.919	0.265
H10	1.318	0.919	0.265
H11	0.000	1.455	1.581
H12	0.000	2.431	-0.221
H13	0.000	-1.455	1.581
H14	0.000	-2.431	-0.221

	B1	B2	B3	B4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.7204	1.8601	1.8601	1.1811	2.4735	1.2576	1.2576	2.4735	2.4735	2.6510	2.5895	2.6510	2.5895
B2	1.7204		1.8601	1.8601	2.4735	1.1811	2.4735	2.4735	1.2576	1.2576	2.6510	2.5895	2.6510	2.5895
B3	1.8601	1.8601		2.8257	2.7473	2.7473	1.4136	2.6813	2.6813	1.4136	1.1922	1.1867	3.1055	3.8916
B4	1.8601	1.8601	2.8257		2.7473	2.7473	2.6813	1.4136	1.4136	2.6813	3.1055	3.8916	1.1922	1.1867
H5	1.1811	2.4735	2.7473	2.7473		2.7453	2.0132	2.0132	3.3604	3.3604	3.6948	3.0812	3.6948	3.0812
H6	2.4735	1.1811	2.7473	2.7473	2.7453		3.3604	3.3604	2.0132	2.0132	3.6948	3.0812	3.6948	3.0812
H7	1.2576	2.4735	1.4136	2.6813	2.0132	3.3604		1.8371	3.2138	2.6370	1.9384	2.0641	3.0172	3.6320
H8	1.2576	2.4735	2.6813	1.4136	2.0132	3.3604	1.8371		2.6370	3.2138	3.0172	3.6320	1.9384	2.0641
H9	2.4735	1.2576	2.6813	1.4136	3.3604	2.0132	3.2138	2.6370		1.8371	3.0172	3.6320	1.9384	2.0641
H10	2.4735	1.2576	1.4136	2.6813	3.3604	2.0132	2.6370	3.2138	1.8371		1.9384	2.0641	3.0172	3.6320
H11	2.6510	2.6510	1.1922	3.1055	3.6948	3.6948	1.9384	3.0172	3.0172	1.9384		2.0489	2.9100	4.2830
H12	2.5895	2.5895	1.1867	3.8916	3.0812	3.0812	2.0641	3.6320	3.6320	2.0641	2.0489		4.2830	4.8611
H13	2.6510	2.6510	3.1055	1.1922	3.6948	3.6948	3.0172	1.9384	1.9384	3.0172	2.9100	4.2830		2.0489
H14	2.5895	2.5895	3.8916	1.1867	3.0812	3.0812	3.6320	2.0641	2.0641	3.6320	4.2830	4.8611	2.0489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	B3	62.455	B1	B2	B4	62.455
B1	B2	H6	115.714	B1	B2	H9	111.372
B1	B2	H10	111.372	B1	B3	B2	55.089
B1	B3	H7	42.508	B1	B3	H10	97.208
B1	B3	H11	118.944	B1	B3	H12	114.593
B1	B4	B2	55.089	B1	B4	H8	42.508
B1	B4	H9	97.208	B1	B4	H13	118.944
B1	B4	H14	114.593	B1	H7	B3	88.071
B1	H8	B4	88.071	B2	B1	B3	62.455
B2	B1	B4	62.455	B2	B1	H5	115.714
B2	B1	H7	111.372	B2	B1	H8	111.372
B2	B3	H7	97.208	B2	B3	H10	42.508
B2	B3	H11	118.944	B2	B3	H12	114.593
B2	B4	H8	97.208	B2	B4	H9	42.508
B2	B4	H13	118.944	B2	B4	H14	114.593
B2	H9	B4	88.071	B2	H10	B3	88.071
B3	B1	B4	98.851	B3	B1	H5	127.789
B3	B1	H7	49.421	B3	B1	H8	117.328
B3	B2	B4	98.851	B3	B2	H6	127.789
B3	B2	H9	117.328	B3	B2	H10	49.421
B4	B1	H5	127.789	B4	B1	H7	117.328
B4	B1	H8	49.421	B4	B2	H6	127.789
B4	B2	H9	49.421	B4	B2	H10	117.328
H5	B1	H7	111.244	H5	B1	H8	111.244
H6	B2	H9	111.244	H6	B2	H10	111.244
H7	B1	H8	93.842	H7	B3	H10	137.727
H7	B3	H11	95.755	H7	B3	H12	104.753
H8	B4	H9	137.727	H8	B4	H13	95.755
H8	B4	H14	104.753	H9	B2	H10	93.842
H9	B4	H13	95.755	H9	B4	H14	104.753
H10	B3	H11	95.755	H10	B3	H12	104.753
H11	B3	H12	118.926	H13	B4	H14	118.926

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

using model chemistry: B3LYP/6-311G**

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	-0.140
2	B	-0.140
3	B	-0.207
4	B	-0.207
5	H	0.047
6	H	0.047
7	H	0.114
8	H	0.114
9	H	0.114
10	H	0.114
11	H	0.042
12	H	0.030
13	H	0.042
14	H	0.030

<r²>	91.423
(<r²>)^1/2	9.562

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

using model chemistry: B3LYP/6-311G**

States and conformations

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