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	-105.084849
Energy at 298.15K	-105.096030
HF Energy	-104.492618
Nuclear repulsion energy	104.674513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2760	2577	88.20
2	A₁	2737	2555	39.89
3	A₁	2644	2469	46.57
4	A₁	2297	2145	16.95
5	A₁	1609	1502	10.39
6	A₁	1214	1133	12.60
7	A₁	1048	978	2.55
8	A₁	878	820	0.23
9	A₁	821	766	0.98
10	A₁	704	658	0.04
11	A₁	578	540	0.00
12	A₁	238	222	7.29
13	A₂	2334	2179	0.00
14	A₂	1518	1418	0.00
15	A₂	1121	1047	0.00
16	A₂	1057	987	0.00
17	A₂	941	879	0.00
18	A₂	693	647	0.00
19	A₂	425	397	0.00
20	B₁	2752	2569	31.77
21	B₁	2295	2143	18.78
22	B₁	1571	1467	54.98
23	B₁	1140	1064	12.63
24	B₁	1041	972	62.36
25	B₁	943	881	14.34
26	B₁	785	733	0.41
27	B₁	591	552	21.27
28	B₂	2738	2556	73.01
29	B₂	2640	2465	80.94
30	B₂	2322	2168	128.53
31	B₂	1369	1278	3.12
32	B₂	1195	1116	47.78
33	B₂	974	909	19.50
34	B₂	903	843	37.27
35	B₂	477	445	13.57
36	B₂	367	342	2.37

Atom	x (Å)	y (Å)	z (Å)
B1	-0.862	0.000	-0.469
B2	0.862	0.000	-0.469
B3	0.000	1.397	0.397
B4	0.000	-1.397	0.397
H5	-1.363	0.000	-1.536
H6	1.363	0.000	-1.536
H7	-1.318	0.915	0.251
H8	-1.318	-0.915	0.251
H9	1.318	-0.915	0.251
H10	1.318	0.915	0.251
H11	0.000	1.403	1.587
H12	0.000	2.425	-0.194
H13	0.000	-1.403	1.587
H14	0.000	-2.425	-0.194

	B1	B2	B3	B4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.7240	1.8561	1.8561	1.1789	2.4678	1.2500	1.2500	2.4713	2.4713	2.6344	2.5885	2.6344	2.5885
B2	1.7240		1.8561	1.8561	2.4678	1.1789	2.4713	2.4713	1.2500	1.2500	2.6344	2.5885	2.6344	2.5885
B3	1.8561	1.8561		2.7946	2.7472	2.7472	1.4114	2.6652	2.6652	1.4114	1.1902	1.1856	3.0431	3.8679
B4	1.8561	1.8561	2.7946		2.7472	2.7472	2.6652	1.4114	1.4114	2.6652	3.0431	3.8679	1.1902	1.1856
H5	1.1789	2.4678	2.7472	2.7472		2.7265	2.0078	2.0078	3.3495	3.3495	3.6853	3.0889	3.6853	3.0889
H6	2.4678	1.1789	2.7472	2.7472	2.7265		3.3495	3.3495	2.0078	2.0078	3.6853	3.0889	3.6853	3.0889
H7	1.2500	2.4713	1.4114	2.6652	2.0078	3.3495		1.8290	3.2087	2.6364	1.9396	2.0537	2.9826	3.6179
H8	1.2500	2.4713	2.6652	1.4114	2.0078	3.3495	1.8290		2.6364	3.2087	2.9826	3.6179	1.9396	2.0537
H9	2.4713	1.2500	2.6652	1.4114	3.3495	2.0078	3.2087	2.6364		1.8290	2.9826	3.6179	1.9396	2.0537
H10	2.4713	1.2500	1.4114	2.6652	3.3495	2.0078	2.6364	3.2087	1.8290		1.9396	2.0537	2.9826	3.6179
H11	2.6344	2.6344	1.1902	3.0431	3.6853	3.6853	1.9396	2.9826	2.9826	1.9396		2.0533	2.8068	4.2226
H12	2.5885	2.5885	1.1856	3.8679	3.0889	3.0889	2.0537	3.6179	3.6179	2.0537	2.0533		4.2226	4.8505
H13	2.6344	2.6344	3.0431	1.1902	3.6853	3.6853	2.9826	1.9396	1.9396	2.9826	2.8068	4.2226		2.0533
H14	2.5885	2.5885	3.8679	1.1856	3.0889	3.0889	3.6179	2.0537	2.0537	3.6179	4.2226	4.8505	2.0533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	B3	62.329	B1	B2	B4	62.329
B1	B2	H6	115.162	B1	B2	H9	111.405
B1	B2	H10	111.405	B1	B3	B2	55.342
B1	B3	H7	42.309	B1	B3	H10	97.350
B1	B3	H11	118.056	B1	B3	H12	114.848
B1	B4	B2	55.342	B1	B4	H8	42.309
B1	B4	H9	97.350	B1	B4	H13	118.056
B1	B4	H14	114.848	B1	H7	B3	88.224
B1	H8	B4	88.224	B2	B1	B3	62.329
B2	B1	B4	62.329	B2	B1	H5	115.162
B2	B1	H7	111.405	B2	B1	H8	111.405
B2	B3	H7	97.350	B2	B3	H10	42.309
B2	B3	H11	118.056	B2	B3	H12	114.848
B2	B4	H8	97.350	B2	B4	H9	42.309
B2	B4	H13	118.056	B2	B4	H14	114.848
B2	H9	B4	88.224	B2	H10	B3	88.224
B3	B1	B4	97.668	B3	B1	H5	128.293
B3	B1	H7	49.467	B3	B1	H8	116.847
B3	B2	B4	97.668	B3	B2	H6	128.293
B3	B2	H9	116.847	B3	B2	H10	49.467
B4	B1	H5	128.293	B4	B1	H7	116.847
B4	B1	H8	49.467	B4	B2	H6	128.293
B4	B2	H9	49.467	B4	B2	H10	116.847
H5	B1	H7	111.470	H5	B1	H8	111.470
H6	B2	H9	111.470	H6	B2	H10	111.470
H7	B1	H8	94.041	H7	B3	H10	138.121
H7	B3	H11	96.041	H7	B3	H12	104.181
H8	B4	H9	138.121	H8	B4	H13	96.041
H8	B4	H14	104.181	H9	B2	H10	94.041
H9	B4	H13	96.041	H9	B4	H14	104.181
H10	B3	H11	96.041	H10	B3	H12	104.181
H11	B3	H12	119.597	H13	B4	H14	119.597

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

using model chemistry: MP3=FULL/TZVP

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

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

using model chemistry: MP3=FULL/TZVP

States and conformations

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