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	-105.256533
Energy at 298.15K	-105.267607
HF Energy	-105.256533
Nuclear repulsion energy	105.043434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2701	2595	67.27
2	A₁	2668	2564	36.02
3	A₁	2579	2479	48.15
4	A₁	2227	2140	5.41
5	A₁	1589	1527	5.46
6	A₁	1165	1120	6.30
7	A₁	978	940	5.69
8	A₁	855	822	1.57
9	A₁	807	775	0.59
10	A₁	669	643	0.52
11	A₁	597	573	0.34
12	A₁	204	196	8.63
13	A₂	2269	2181	0.00
14	A₂	1497	1439	0.00
15	A₂	1064	1022	0.00
16	A₂	1022	982	0.00
17	A₂	921	885	0.00
18	A₂	708	680	0.00
19	A₂	416	400	0.00
20	B₁	2693	2588	29.26
21	B₁	2239	2152	12.75
22	B₁	1541	1480	27.49
23	B₁	1076	1034	17.28
24	B₁	992	953	36.83
25	B₁	913	877	13.67
26	B₁	742	713	2.59
27	B₁	593	570	12.80
28	B₂	2669	2565	76.51
29	B₂	2576	2476	66.46
30	B₂	2251	2163	80.97
31	B₂	1344	1291	4.90
32	B₂	1151	1106	26.21
33	B₂	927	891	24.74
34	B₂	881	846	10.69
35	B₂	564	542	8.10
36	B₂	351	337	2.60

Atom	x (Å)	y (Å)	z (Å)
B1	-0.855	0.000	-0.461
B2	0.855	0.000	-0.461
B3	0.000	1.387	0.383
B4	0.000	-1.387	0.383
H5	-1.368	0.000	-1.529
H6	1.368	0.000	-1.529
H7	-1.321	0.912	0.274
H8	-1.321	-0.912	0.274
H9	1.321	-0.912	0.274
H10	1.321	0.912	0.274
H11	0.000	1.417	1.580
H12	0.000	2.419	-0.210
H13	0.000	-1.417	1.580
H14	0.000	-2.419	-0.210

	B1	B2	B3	B4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.7104	1.8353	1.8353	1.1841	2.4660	1.2610	1.2610	2.4717	2.4717	2.6280	2.5780	2.6280	2.5780
B2	1.7104		1.8353	1.8353	2.4660	1.1841	2.4717	2.4717	1.2610	1.2610	2.6280	2.5780	2.6280	2.5780
B3	1.8353	1.8353		2.7739	2.7296	2.7296	1.4082	2.6537	2.6537	1.4082	1.1970	1.1907	3.0487	3.8520
B4	1.8353	1.8353	2.7739		2.7296	2.7296	2.6537	1.4082	1.4082	2.6537	3.0487	3.8520	1.1970	1.1907
H5	1.1841	2.4660	2.7296	2.7296		2.7356	2.0212	2.0212	3.3635	3.3635	3.6801	3.0759	3.6801	3.0759
H6	2.4660	1.1841	2.7296	2.7296	2.7356		3.3635	3.3635	2.0212	2.0212	3.6801	3.0759	3.6801	3.0759
H7	1.2610	2.4717	1.4082	2.6537	2.0212	3.3635		1.8238	3.2106	2.6423	1.9248	2.0620	2.9789	3.6160
H8	1.2610	2.4717	2.6537	1.4082	2.0212	3.3635	1.8238		2.6423	3.2106	2.9789	3.6160	1.9248	2.0620
H9	2.4717	1.2610	2.6537	1.4082	3.3635	2.0212	3.2106	2.6423		1.8238	2.9789	3.6160	1.9248	2.0620
H10	2.4717	1.2610	1.4082	2.6537	3.3635	2.0212	2.6423	3.2106	1.8238		1.9248	2.0620	2.9789	3.6160
H11	2.6280	2.6280	1.1970	3.0487	3.6801	3.6801	1.9248	2.9789	2.9789	1.9248		2.0515	2.8343	4.2333
H12	2.5780	2.5780	1.1907	3.8520	3.0759	3.0759	2.0620	3.6160	3.6160	2.0620	2.0515		4.2333	4.8381
H13	2.6280	2.6280	3.0487	1.1970	3.6801	3.6801	2.9789	1.9248	1.9248	2.9789	2.8343	4.2333		2.0515
H14	2.5780	2.5780	3.8520	1.1907	3.0759	3.0759	3.6160	2.0620	2.0620	3.6160	4.2333	4.8381	2.0515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	B3	62.227	B1	B2	B4	62.227
B1	B2	H6	115.652	B1	B2	H9	111.686
B1	B2	H10	111.686	B1	B3	B2	55.545
B1	B3	H7	43.308	B1	B3	H10	98.433
B1	B3	H11	118.631	B1	B3	H12	115.190
B1	B4	B2	55.545	B1	B4	H8	43.308
B1	B4	H9	98.433	B1	B4	H13	118.631
B1	B4	H14	115.190	B1	H7	B3	86.698
B1	H8	B4	86.698	B2	B1	B3	62.227
B2	B1	B4	62.227	B2	B1	H5	115.652
B2	B1	H7	111.686	B2	B1	H8	111.686
B2	B3	H7	98.433	B2	B3	H10	43.308
B2	B3	H11	118.631	B2	B3	H12	115.190
B2	B4	H8	98.433	B2	B4	H9	43.308
B2	B4	H13	118.631	B2	B4	H14	115.190
B2	H9	B4	86.698	B2	H10	B3	86.698
B3	B1	B4	98.170	B3	B1	H5	128.068
B3	B1	H7	49.995	B3	B1	H8	116.750
B3	B2	B4	98.170	B3	B2	H6	128.068
B3	B2	H9	116.750	B3	B2	H10	49.995
B4	B1	H5	128.068	B4	B1	H7	116.750
B4	B1	H8	49.995	B4	B2	H6	128.068
B4	B2	H9	49.995	B4	B2	H10	116.750
H5	B1	H7	111.472	H5	B1	H8	111.472
H6	B2	H9	111.472	H6	B2	H10	111.472
H7	B1	H8	92.632	H7	B3	H10	139.503
H7	B3	H11	94.923	H7	B3	H12	104.707
H8	B4	H9	139.503	H8	B4	H13	94.923
H8	B4	H14	104.707	H9	B2	H10	92.632
H9	B4	H13	94.923	H9	B4	H14	104.707
H10	B3	H11	94.923	H10	B3	H12	104.707
H11	B3	H12	118.458	H13	B4	H14	118.458

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

using model chemistry: PBE1PBE/cc-pVTZ

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	-0.199
2	B	-0.199
3	B	-0.298
4	B	-0.298
5	H	0.057
6	H	0.057
7	H	0.147
8	H	0.147
9	H	0.147
10	H	0.147
11	H	0.090
12	H	0.057
13	H	0.090
14	H	0.057

<r²>	89.971
(<r²>)^1/2	9.485

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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