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	-103.445874
Energy at 298.15K	-103.456740
HF Energy	-103.445874
Nuclear repulsion energy	105.352666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	2794	0.50
2	A₁	3094	2771	6.03
3	A₁	2973	2662	0.04
4	A₁	2390	2140	0.18
5	A₁	1629	1459	6.55
6	A₁	1293	1158	3.95
7	A₁	1077	964	21.52
8	A₁	945	846	3.12
9	A₁	885	793	0.60
10	A₁	740	662	8.73
11	A₁	634	567	1.37
12	A₁	232	208	13.99
13	A₂	2445	2190	0.00
14	A₂	1484	1329	0.00
15	A₂	1154	1033	0.00
16	A₂	1121	1004	0.00
17	A₂	975	873	0.00
18	A₂	742	665	0.00
19	A₂	428	383	0.00
20	B₁	3092	2769	1.55
21	B₁	2410	2159	164.11
22	B₁	1561	1398	3.72
23	B₁	1178	1055	9.25
24	B₁	1093	979	37.64
25	B₁	999	895	29.86
26	B₁	758	679	0.84
27	B₁	643	575	16.19
28	B₂	3122	2796	0.06
29	B₂	2975	2664	0.36
30	B₂	2433	2179	11.38
31	B₂	1398	1252	2.84
32	B₂	1279	1145	14.69
33	B₂	969	868	0.42
34	B₂	944	845	27.43
35	B₂	559	501	7.53
36	B₂	413	370	7.07

Atom	x (Å)	y (Å)	z (Å)
B1	-0.847	0.000	-0.472
B2	0.847	0.000	-0.472
B3	0.000	1.379	0.400
B4	0.000	-1.379	0.400
H5	-1.333	0.000	-1.528
H6	1.333	0.000	-1.528
H7	-1.349	0.923	0.233
H8	-1.349	-0.923	0.233
H9	1.349	-0.923	0.233
H10	1.349	0.923	0.233
H11	0.000	1.354	1.571
H12	0.000	2.410	-0.147
H13	0.000	-1.354	1.571
H14	0.000	-2.410	-0.147

	B1	B2	B3	B4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.6943	1.8383	1.8383	1.1622	2.4222	1.2658	1.2658	2.4849	2.4849	2.5931	2.5749	2.5931	2.5749
B2	1.6943		1.8383	1.8383	2.4222	1.1622	2.4849	2.4849	1.2658	1.2658	2.5931	2.5749	2.5931	2.5749
B3	1.8383	1.8383		2.7581	2.7191	2.7191	1.4339	2.6740	2.6740	1.4339	1.1712	1.1666	2.9736	3.8279
B4	1.8383	1.8383	2.7581		2.7191	2.7191	2.6740	1.4339	1.4339	2.6740	2.9736	3.8279	1.1712	1.1666
H5	1.1622	2.4222	2.7191	2.7191		2.6658	1.9884	1.9884	3.3388	3.3388	3.6347	3.0806	3.6347	3.0806
H6	2.4222	1.1622	2.7191	2.7191	2.6658		3.3388	3.3388	1.9884	1.9884	3.6347	3.0806	3.6347	3.0806
H7	1.2658	2.4849	1.4339	2.6740	1.9884	3.3388		1.8469	3.2702	2.6987	1.9482	2.0430	2.9662	3.6159
H8	1.2658	2.4849	2.6740	1.4339	1.9884	3.3388	1.8469		2.6987	3.2702	2.9662	3.6159	1.9482	2.0430
H9	2.4849	1.2658	2.6740	1.4339	3.3388	1.9884	3.2702	2.6987		1.8469	2.9662	3.6159	1.9482	2.0430
H10	2.4849	1.2658	1.4339	2.6740	3.3388	1.9884	2.6987	3.2702	1.8469		1.9482	2.0430	2.9662	3.6159
H11	2.5931	2.5931	1.1712	2.9736	3.6347	3.6347	1.9482	2.9662	2.9662	1.9482		2.0158	2.7086	4.1373
H12	2.5749	2.5749	1.1666	3.8279	3.0806	3.0806	2.0430	3.6159	3.6159	2.0430	2.0158		4.1373	4.8194
H13	2.5931	2.5931	2.9736	1.1712	3.6347	3.6347	2.9662	1.9482	1.9482	2.9662	2.7086	4.1373		2.0158
H14	2.5749	2.5749	3.8279	1.1666	3.0806	3.0806	3.6159	2.0430	2.0430	3.6159	4.1373	4.8194	2.0158

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	B3	62.559	B1	B2	B4	62.559
B1	B2	H6	114.707	B1	B2	H9	113.377
B1	B2	H10	113.377	B1	B3	B2	54.881
B1	B3	H7	43.356	B1	B3	H10	98.060
B1	B3	H11	117.276	B1	B3	H12	116.142
B1	B4	B2	54.881	B1	B4	H8	43.356
B1	B4	H9	98.060	B1	B4	H13	117.276
B1	B4	H14	116.142	B1	H7	B3	85.592
B1	H8	B4	85.592	B2	B1	B3	62.559
B2	B1	B4	62.559	B2	B1	H5	114.707
B2	B1	H7	113.377	B2	B1	H8	113.377
B2	B3	H7	98.060	B2	B3	H10	43.356
B2	B3	H11	117.276	B2	B3	H12	116.142
B2	B4	H8	98.060	B2	B4	H9	43.356
B2	B4	H13	117.276	B2	B4	H14	116.142
B2	H9	B4	85.592	B2	H10	B3	85.592
B3	B1	B4	97.211	B3	B1	H5	128.566
B3	B1	H7	51.053	B3	B1	H8	117.775
B3	B2	B4	97.211	B3	B2	H6	128.566
B3	B2	H9	117.775	B3	B2	H10	51.053
B4	B1	H5	128.566	B4	B1	H7	117.775
B4	B1	H8	51.053	B4	B2	H6	128.566
B4	B2	H9	51.053	B4	B2	H10	117.775
H5	B1	H7	109.889	H5	B1	H8	109.889
H6	B2	H9	109.889	H6	B2	H10	109.889
H7	B1	H8	93.701	H7	B3	H10	140.454
H7	B3	H11	96.286	H7	B3	H12	103.076
H8	B4	H9	140.454	H8	B4	H13	96.286
H8	B4	H14	103.076	H9	B2	H10	93.701
H9	B4	H13	96.286	H9	B4	H14	103.076
H10	B3	H11	96.286	H10	B3	H12	103.076
H11	B3	H12	119.146	H13	B4	H14	119.146

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

using model chemistry: LSDA/STO-3G

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	-0.161
2	B	-0.161
3	B	-0.108
4	B	-0.108
5	H	0.031
6	H	0.031
7	H	0.106
8	H	0.106
9	H	0.106
10	H	0.106
11	H	0.013
12	H	0.013
13	H	0.013
14	H	0.013

<r²>	87.776
(<r²>)^1/2	9.369

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

using model chemistry: LSDA/STO-3G

States and conformations

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