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	-105.355367
Energy at 298.15K	-105.366427
HF Energy	-105.355367
Nuclear repulsion energy	104.722835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2735	2594	84.43
2	A₁	2711	2571	35.46
3	A₁	2621	2485	46.99
4	A₁	2268	2151	9.70
5	A₁	1604	1521	7.65
6	A₁	1182	1121	7.97
7	A₁	1009	957	4.59
8	A₁	871	826	0.34
9	A₁	817	775	0.71
10	A₁	685	650	0.07
11	A₁	593	562	0.25
12	A₁	210	199	7.77
13	A₂	2308	2189	0.00
14	A₂	1497	1420	0.00
15	A₂	1099	1042	0.00
16	A₂	1041	987	0.00
17	A₂	929	881	0.00
18	A₂	704	668	0.00
19	A₂	416	394	0.00
20	B₁	2728	2587	28.98
21	B₁	2276	2158	8.81
22	B₁	1555	1475	44.94
23	B₁	1112	1055	8.87
24	B₁	1027	974	45.58
25	B₁	924	876	13.30
26	B₁	760	720	1.41
27	B₁	595	565	18.15
28	B₂	2713	2573	76.34
29	B₂	2617	2482	71.19
30	B₂	2293	2175	106.41
31	B₂	1353	1283	4.66
32	B₂	1168	1107	32.32
33	B₂	946	897	18.51
34	B₂	894	848	21.60
35	B₂	537	510	7.54
36	B₂	358	339	2.70

Atom	x (Å)	y (Å)	z (Å)
B1	-0.858	0.000	-0.465
B2	0.858	0.000	-0.465
B3	0.000	1.391	0.390
B4	0.000	-1.391	0.390
H5	-1.370	0.000	-1.536
H6	1.370	0.000	-1.536
H7	-1.325	0.917	0.262
H8	-1.325	-0.917	0.262
H9	1.325	-0.917	0.262
H10	1.325	0.917	0.262
H11	0.000	1.412	1.588
H12	0.000	2.426	-0.202
H13	0.000	-1.412	1.588
H14	0.000	-2.426	-0.202

	B1	B2	B3	B4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.7168	1.8443	1.8443	1.1868	2.4722	1.2593	1.2593	2.4772	2.4772	2.6353	2.5871	2.6353	2.5871
B2	1.7168		1.8443	1.8443	2.4722	1.1868	2.4772	2.4772	1.2593	1.2593	2.6353	2.5871	2.6353	2.5871
B3	1.8443	1.8443		2.7815	2.7420	2.7420	1.4134	2.6640	2.6640	1.4134	1.1980	1.1927	3.0484	3.8627
B4	1.8443	1.8443	2.7815		2.7420	2.7420	2.6640	1.4134	1.4134	2.6640	3.0484	3.8627	1.1980	1.1927
H5	1.1868	2.4722	2.7420	2.7420		2.7396	2.0181	2.0181	3.3666	3.3666	3.6915	3.0892	3.6915	3.0892
H6	2.4722	1.1868	2.7420	2.7420	2.7396		3.3666	3.3666	2.0181	2.0181	3.6915	3.0892	3.6915	3.0892
H7	1.2593	2.4772	1.4134	2.6640	2.0181	3.3666		1.8333	3.2229	2.6506	1.9393	2.0616	2.9899	3.6259
H8	1.2593	2.4772	2.6640	1.4134	2.0181	3.3666	1.8333		2.6506	3.2229	2.9899	3.6259	1.9393	2.0616
H9	2.4772	1.2593	2.6640	1.4134	3.3666	2.0181	3.2229	2.6506		1.8333	2.9899	3.6259	1.9393	2.0616
H10	2.4772	1.2593	1.4134	2.6640	3.3666	2.0181	2.6506	3.2229	1.8333		1.9393	2.0616	2.9899	3.6259
H11	2.6353	2.6353	1.1980	3.0484	3.6915	3.6915	1.9393	2.9899	2.9899	1.9393		2.0567	2.8250	4.2354
H12	2.5871	2.5871	1.1927	3.8627	3.0892	3.0892	2.0616	3.6259	3.6259	2.0616	2.0567		4.2354	4.8527
H13	2.6353	2.6353	3.0484	1.1980	3.6915	3.6915	2.9899	1.9393	1.9393	2.9899	2.8250	4.2354		2.0567
H14	2.5871	2.5871	3.8627	1.1927	3.0892	3.0892	3.6259	2.0616	2.0616	3.6259	4.2354	4.8527	2.0567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	B3	62.262	B1	B2	B4	62.262
B1	B2	H6	115.524	B1	B2	H9	111.762
B1	B2	H10	111.762	B1	B3	B2	55.477
B1	B3	H7	42.993	B1	B3	H10	98.131
B1	B3	H11	118.490	B1	B3	H12	115.143
B1	B4	B2	55.477	B1	B4	H8	42.993
B1	B4	H9	98.131	B1	B4	H13	118.490
B1	B4	H14	115.143	B1	H7	B3	87.069
B1	H8	B4	87.069	B2	B1	B3	62.262
B2	B1	B4	62.262	B2	B1	H5	115.524
B2	B1	H7	111.762	B2	B1	H8	111.762
B2	B3	H7	98.131	B2	B3	H10	42.993
B2	B3	H11	118.490	B2	B3	H12	115.143
B2	B4	H8	98.131	B2	B4	H9	42.993
B2	B4	H13	118.490	B2	B4	H14	115.143
B2	H9	B4	87.069	B2	H10	B3	87.069
B3	B1	B4	97.889	B3	B1	H5	128.223
B3	B1	H7	49.938	B3	B1	H8	117.010
B3	B2	B4	97.889	B3	B2	H6	128.223
B3	B2	H9	117.010	B3	B2	H10	49.938
B4	B1	H5	128.223	B4	B1	H7	117.010
B4	B1	H8	49.938	B4	B2	H6	128.223
B4	B2	H9	49.938	B4	B2	H10	117.010
H5	B1	H7	111.147	H5	B1	H8	111.147
H6	B2	H9	111.147	H6	B2	H10	111.147
H7	B1	H8	93.420	H7	B3	H10	139.331
H7	B3	H11	95.556	H7	B3	H12	104.255
H8	B4	H9	139.331	H8	B4	H13	95.556
H8	B4	H14	104.255	H9	B2	H10	93.420
H9	B4	H13	95.556	H9	B4	H14	104.255
H10	B3	H11	95.556	H10	B3	H12	104.255
H11	B3	H12	118.700	H13	B4	H14	118.700

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

using model chemistry: mPW1PW91/6-31G*

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	-0.229
2	B	-0.229
3	B	-0.254
4	B	-0.254
5	H	0.075
6	H	0.075
7	H	0.155
8	H	0.155
9	H	0.155
10	H	0.155
11	H	0.049
12	H	0.048
13	H	0.049
14	H	0.048

<r²>	90.057
(<r²>)^1/2	9.490

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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