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	-105.310205
Energy at 298.15K	-105.321261
HF Energy	-105.310205
Nuclear repulsion energy	105.149775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2701	2589	87.71
2	A₁	2674	2563	38.74
3	A₁	2586	2479	49.30
4	A₁	2245	2152	10.00
5	A₁	1589	1523	7.92
6	A₁	1170	1121	7.91
7	A₁	997	955	4.28
8	A₁	864	828	0.61
9	A₁	812	778	0.65
10	A₁	677	649	0.15
11	A₁	597	572	0.16
12	A₁	221	212	7.31
13	A₂	2286	2191	0.00
14	A₂	1485	1423	0.00
15	A₂	1087	1042	0.00
16	A₂	1025	983	0.00
17	A₂	920	882	0.00
18	A₂	705	675	0.00
19	A₂	401	385	0.00
20	B₁	2692	2581	31.70
21	B₁	2249	2156	10.86
22	B₁	1534	1470	37.71
23	B₁	1099	1054	8.54
24	B₁	1020	978	40.32
25	B₁	917	879	11.04
26	B₁	746	715	1.90
27	B₁	599	574	15.11
28	B₂	2676	2565	87.36
29	B₂	2583	2476	72.40
30	B₂	2271	2177	97.80
31	B₂	1348	1292	3.50
32	B₂	1153	1105	30.69
33	B₂	924	886	18.22
34	B₂	877	840	20.33
35	B₂	551	528	8.03
36	B₂	343	329	4.19

Atom	x (Å)	y (Å)	z (Å)
B1	-0.855	0.000	-0.471
B2	0.855	0.000	-0.471
B3	0.000	1.376	0.394
B4	0.000	-1.376	0.394
H5	-1.362	0.000	-1.539
H6	1.362	0.000	-1.539
H7	-1.327	0.914	0.254
H8	-1.327	-0.914	0.254
H9	1.327	-0.914	0.254
H10	1.327	0.914	0.254
H11	0.000	1.369	1.588
H12	0.000	2.419	-0.175
H13	0.000	-1.369	1.588
H14	0.000	-2.419	-0.175

	B1	B2	B3	B4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.7103	1.8364	1.8364	1.1820	2.4612	1.2583	1.2583	2.4742	2.4742	2.6166	2.5825	2.6166	2.5825
B2	1.7103		1.8364	1.8364	2.4612	1.1820	2.4742	2.4742	1.2583	1.2583	2.6166	2.5825	2.6166	2.5825
B3	1.8364	1.8364		2.7512	2.7359	2.7359	1.4119	2.6496	2.6496	1.4119	1.1937	1.1884	2.9933	3.8369
B4	1.8364	1.8364	2.7512		2.7359	2.7359	2.6496	1.4119	1.4119	2.6496	2.9933	3.8369	1.1937	1.1884
H5	1.1820	2.4612	2.7359	2.7359		2.7248	2.0127	2.0127	3.3588	3.3588	3.6753	3.0930	3.6753	3.0930
H6	2.4612	1.1820	2.7359	2.7359	2.7248		3.3588	3.3588	2.0127	2.0127	3.6753	3.0930	3.6753	3.0930
H7	1.2583	2.4742	1.4119	2.6496	2.0127	3.3588		1.8272	3.2219	2.6537	1.9357	2.0519	2.9582	3.6124
H8	1.2583	2.4742	2.6496	1.4119	2.0127	3.3588	1.8272		2.6537	3.2219	2.9582	3.6124	1.9357	2.0519
H9	2.4742	1.2583	2.6496	1.4119	3.3588	2.0127	3.2219	2.6537		1.8272	2.9582	3.6124	1.9357	2.0519
H10	2.4742	1.2583	1.4119	2.6496	3.3588	2.0127	2.6537	3.2219	1.8272		1.9357	2.0519	2.9582	3.6124
H11	2.6166	2.6166	1.1937	2.9933	3.6753	3.6753	1.9357	2.9582	2.9582	1.9357		2.0517	2.7388	4.1783
H12	2.5825	2.5825	1.1884	3.8369	3.0930	3.0930	2.0519	3.6124	3.6124	2.0519	2.0517		4.1783	4.8376
H13	2.6166	2.6166	2.9933	1.1937	3.6753	3.6753	2.9582	1.9357	1.9357	2.9582	2.7388	4.1783		2.0517
H14	2.5825	2.5825	3.8369	1.1884	3.0930	3.0930	3.6124	2.0519	2.0519	3.6124	4.1783	4.8376	2.0517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	B3	62.248	B1	B2	B4	62.248
B1	B2	H6	115.413	B1	B2	H9	112.016
B1	B2	H10	112.016	B1	B3	B2	55.504
B1	B3	H7	43.162	B1	B3	H10	98.380
B1	B3	H11	117.860	B1	B3	H12	115.580
B1	B4	B2	55.504	B1	B4	H8	43.162
B1	B4	H9	98.380	B1	B4	H13	117.860
B1	B4	H14	115.580	B1	H7	B3	86.702
B1	H8	B4	86.702	B2	B1	B3	62.248
B2	B1	B4	62.248	B2	B1	H5	115.413
B2	B1	H7	112.016	B2	B1	H8	112.016
B2	B3	H7	98.380	B2	B3	H10	43.162
B2	B3	H11	117.860	B2	B3	H12	115.580
B2	B4	H8	98.380	B2	B4	H9	43.162
B2	B4	H13	117.860	B2	B4	H14	115.580
B2	H9	B4	86.702	B2	H10	B3	86.702
B3	B1	B4	97.019	B3	B1	H5	128.717
B3	B1	H7	50.136	B3	B1	H8	116.534
B3	B2	B4	97.019	B3	B2	H6	128.717
B3	B2	H9	116.534	B3	B2	H10	50.136
B4	B1	H5	128.717	B4	B1	H7	116.534
B4	B1	H8	50.136	B4	B2	H6	128.717
B4	B2	H9	50.136	B4	B2	H10	116.534
H5	B1	H7	111.091	H5	B1	H8	111.091
H6	B2	H9	111.091	H6	B2	H10	111.091
H7	B1	H8	93.110	H7	B3	H10	140.011
H7	B3	H11	95.591	H7	B3	H12	103.872
H8	B4	H9	140.011	H8	B4	H13	95.591
H8	B4	H14	103.872	H9	B2	H10	93.110
H9	B4	H13	95.591	H9	B4	H14	103.872
H10	B3	H11	95.591	H10	B3	H12	103.872
H11	B3	H12	118.923	H13	B4	H14	118.923

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

using model chemistry: B1B95/6-311G*

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	-0.429
2	B	-0.429
3	B	-0.509
4	B	-0.509
5	H	0.137
6	H	0.137
7	H	0.255
8	H	0.255
9	H	0.255
10	H	0.255
11	H	0.162
12	H	0.129
13	H	0.162
14	H	0.129

<r²>	89.672
(<r²>)^1/2	9.470

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

using model chemistry: B1B95/6-311G*

States and conformations

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