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	-104.977516
Energy at 298.15K	-104.988760
HF Energy	-104.470703
Nuclear repulsion energy	104.762153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2772	2612	107.94
2	A₁	2752	2593	40.22
3	A₁	2662	2508	53.25
4	A₁	2337	2202	19.61
5	A₁	1636	1542	11.90
6	A₁	1225	1155	13.28
7	A₁	1071	1009	1.22
8	A₁	895	844	0.45
9	A₁	832	784	1.21
10	A₁	713	672	0.38
11	A₁	586	552	0.03
12	A₁	237	224	7.00
13	A₂	2372	2236	0.00
14	A₂	1540	1451	0.00
15	A₂	1137	1072	0.00
16	A₂	1061	1000	0.00
17	A₂	955	900	0.00
18	A₂	704	664	0.00
19	A₂	442	417	0.00
20	B₁	2763	2603	35.23
21	B₁	2333	2199	14.92
22	B₁	1600	1508	69.12
23	B₁	1159	1092	11.36
24	B₁	1049	989	67.56
25	B₁	951	896	13.93
26	B₁	802	756	0.18
27	B₁	602	567	23.03
28	B₂	2753	2594	81.39
29	B₂	2658	2505	85.67
30	B₂	2361	2225	151.09
31	B₂	1385	1305	2.22
32	B₂	1207	1138	53.64
33	B₂	991	934	26.52
34	B₂	914	862	36.32
35	B₂	487	459	13.87
36	B₂	375	354	1.86

Atom	x (Å)	y (Å)	z (Å)
B1	-0.861	0.000	-0.464
B2	0.861	0.000	-0.464
B3	0.000	1.399	0.394
B4	0.000	-1.399	0.394
H5	-1.364	0.000	-1.532
H6	1.364	0.000	-1.532
H7	-1.313	0.914	0.253
H8	-1.313	-0.914	0.253
H9	1.313	-0.914	0.253
H10	1.313	0.914	0.253
H11	0.000	1.423	1.584
H12	0.000	2.423	-0.205
H13	0.000	-1.423	1.584
H14	0.000	-2.423	-0.205

	B1	B2	B3	B4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.7229	1.8536	1.8536	1.1800	2.4686	1.2464	1.2464	2.4655	2.4655	2.6382	2.5847	2.6382	2.5847
B2	1.7229		1.8536	1.8536	2.4686	1.1800	2.4655	2.4655	1.2464	1.2464	2.6382	2.5847	2.6382	2.5847
B3	1.8536	1.8536		2.7986	2.7433	2.7433	1.4072	2.6634	2.6634	1.4072	1.1905	1.1861	3.0626	3.8690
B4	1.8536	1.8536	2.7986		2.7433	2.7433	2.6634	1.4072	1.4072	2.6634	3.0626	3.8690	1.1905	1.1861
H5	1.1800	2.4686	2.7433	2.7433		2.7288	2.0058	2.0058	3.3452	3.3452	3.6866	3.0810	3.6866	3.0810
H6	2.4686	1.1800	2.7433	2.7433	2.7288		3.3452	3.3452	2.0058	2.0058	3.6866	3.0810	3.6866	3.0810
H7	1.2464	2.4655	1.4072	2.6634	2.0058	3.3452		1.8271	3.1995	2.6264	1.9375	2.0527	2.9921	3.6150
H8	1.2464	2.4655	2.6634	1.4072	2.0058	3.3452	1.8271		2.6264	3.1995	2.9921	3.6150	1.9375	2.0527
H9	2.4655	1.2464	2.6634	1.4072	3.3452	2.0058	3.1995	2.6264		1.8271	2.9921	3.6150	1.9375	2.0527
H10	2.4655	1.2464	1.4072	2.6634	3.3452	2.0058	2.6264	3.1995	1.8271		1.9375	2.0527	2.9921	3.6150
H11	2.6382	2.6382	1.1905	3.0626	3.6866	3.6866	1.9375	2.9921	2.9921	1.9375		2.0498	2.8452	4.2415
H12	2.5847	2.5847	1.1861	3.8690	3.0810	3.0810	2.0527	3.6150	3.6150	2.0527	2.0498		4.2415	4.8463
H13	2.6382	2.6382	3.0626	1.1905	3.6866	3.6866	2.9921	1.9375	1.9375	2.9921	2.8452	4.2415		2.0498
H14	2.5847	2.5847	3.8690	1.1861	3.0810	3.0810	3.6150	2.0527	2.0527	3.6150	4.2415	4.8463	2.0498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	B3	62.305	B1	B2	B4	62.305
B1	B2	H6	115.228	B1	B2	H9	111.251
B1	B2	H10	111.251	B1	B3	B2	55.389
B1	B3	H7	42.234	B1	B3	H10	97.299
B1	B3	H11	118.518	B1	B3	H12	114.714
B1	B4	B2	55.389	B1	B4	H8	42.234
B1	B4	H9	97.299	B1	B4	H13	118.518
B1	B4	H14	114.714	B1	H7	B3	88.401
B1	H8	B4	88.401	B2	B1	B3	62.305
B2	B1	B4	62.305	B2	B1	H5	115.228
B2	B1	H7	111.251	B2	B1	H8	111.251
B2	B3	H7	97.299	B2	B3	H10	42.234
B2	B3	H11	118.518	B2	B3	H12	114.714
B2	B4	H8	97.299	B2	B4	H9	42.234
B2	B4	H13	118.518	B2	B4	H14	114.714
B2	H9	B4	88.401	B2	H10	B3	88.401
B3	B1	B4	98.034	B3	B1	H5	128.074
B3	B1	H7	49.365	B3	B1	H8	117.091
B3	B2	B4	98.034	B3	B2	H6	128.074
B3	B2	H9	117.091	B3	B2	H10	49.365
B4	B1	H5	128.074	B4	B1	H7	117.091
B4	B1	H8	49.365	B4	B2	H6	128.074
B4	B2	H9	49.365	B4	B2	H10	117.091
H5	B1	H7	111.485	H5	B1	H8	111.485
H6	B2	H9	111.485	H6	B2	H10	111.485
H7	B1	H8	94.273	H7	B3	H10	137.890
H7	B3	H11	96.107	H7	B3	H12	104.339
H8	B4	H9	137.890	H8	B4	H13	96.107
H8	B4	H14	104.339	H9	B2	H10	94.273
H9	B4	H13	96.107	H9	B4	H14	104.339
H10	B3	H11	96.107	H10	B3	H12	104.339
H11	B3	H12	119.195	H13	B4	H14	119.195

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

using model chemistry: CCD/6-31+G**

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: CCD/6-31+G**

States and conformations

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