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	-104.178012
Energy at 298.15K	-104.189153
HF Energy	-103.842301
Nuclear repulsion energy	103.539858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2733	2657	60.09
2	A₁	2722	2647	12.28
3	A₁	2618	2546	29.11
4	A₁	2280	2216	22.48
5	A₁	1531	1488	11.33
6	A₁	1206	1173	9.57
7	A₁	1081	1051	0.98
8	A₁	858	834	0.50
9	A₁	819	796	0.00
10	A₁	748	727	0.91
11	A₁	581	565	0.00
12	A₁	263	256	5.42
13	A₂	2292	2229	0.00
14	A₂	1428	1389	0.00
15	A₂	1153	1121	0.00
16	A₂	1041	1012	0.00
17	A₂	916	890	0.00
18	A₂	650	632	0.00
19	A₂	442	430	0.00
20	B₁	2725	2650	19.86
21	B₁	2270	2207	20.28
22	B₁	1482	1441	40.06
23	B₁	1172	1139	3.90
24	B₁	1044	1015	40.65
25	B₁	947	921	28.28
26	B₁	784	763	0.04
27	B₁	570	554	35.99
28	B₂	2724	2649	47.59
29	B₂	2616	2543	53.03
30	B₂	2283	2220	138.45
31	B₂	1295	1259	5.45
32	B₂	1179	1147	33.82
33	B₂	939	913	4.96
34	B₂	856	832	63.33
35	B₂	471	458	11.65
36	B₂	352	342	0.64

Atom	x (Å)	y (Å)	z (Å)
B1	-0.870	0.000	-0.479
B2	0.870	0.000	-0.479
B3	0.000	1.409	0.409
B4	0.000	-1.409	0.409
H5	-1.364	0.000	-1.563
H6	1.364	0.000	-1.563
H7	-1.343	0.917	0.246
H8	-1.343	-0.917	0.246
H9	1.343	-0.917	0.246
H10	1.343	0.917	0.246
H11	0.000	1.397	1.611
H12	0.000	2.447	-0.189
H13	0.000	-1.397	1.611
H14	0.000	-2.447	-0.189

	B1	B2	B3	B4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.7392	1.8785	1.8785	1.1919	2.4827	1.2605	1.2605	2.5017	2.5017	2.6596	2.6129	2.6596	2.6129
B2	1.7392		1.8785	1.8785	2.4827	1.1919	2.5017	2.5017	1.2605	1.2605	2.6596	2.6129	2.6596	2.6129
B3	1.8785	1.8785		2.8182	2.7808	2.7808	1.4392	2.6903	2.6903	1.4392	1.2022	1.1976	3.0531	3.9020
B4	1.8785	1.8785	2.8182		2.7808	2.7808	2.6903	1.4392	1.4392	2.6903	3.0531	3.9020	1.2022	1.1976
H5	1.1919	2.4827	2.7808	2.7808		2.7273	2.0282	2.0282	3.3818	3.3818	3.7263	3.1202	3.7263	3.1202
H6	2.4827	1.1919	2.7808	2.7808	2.7273		3.3818	3.3818	2.0282	2.0282	3.7263	3.1202	3.7263	3.1202
H7	1.2605	2.5017	1.4392	2.6903	2.0282	3.3818		1.8333	3.2512	2.6850	1.9738	2.0816	3.0033	3.6476
H8	1.2605	2.5017	2.6903	1.4392	2.0282	3.3818	1.8333		2.6850	3.2512	3.0033	3.6476	1.9738	2.0816
H9	2.5017	1.2605	2.6903	1.4392	3.3818	2.0282	3.2512	2.6850		1.8333	3.0033	3.6476	1.9738	2.0816
H10	2.5017	1.2605	1.4392	2.6903	3.3818	2.0282	2.6850	3.2512	1.8333		1.9738	2.0816	3.0033	3.6476
H11	2.6596	2.6596	1.2022	3.0531	3.7263	3.7263	1.9738	3.0033	3.0033	1.9738		2.0833	2.7948	4.2447
H12	2.6129	2.6129	1.1976	3.9020	3.1202	3.1202	2.0816	3.6476	3.6476	2.0816	2.0833		4.2447	4.8939
H13	2.6596	2.6596	3.0531	1.2022	3.7263	3.7263	3.0033	1.9738	1.9738	3.0033	2.7948	4.2447		2.0833
H14	2.6129	2.6129	3.9020	1.1976	3.1202	3.1202	3.6476	2.0816	2.0816	3.6476	4.2447	4.8939	2.0833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	B3	62.424	B1	B2	B4	62.424
B1	B2	H6	114.490	B1	B2	H9	112.036
B1	B2	H10	112.036	B1	B3	B2	55.152
B1	B3	H7	42.112	B1	B3	H10	96.997
B1	B3	H11	117.705	B1	B3	H12	114.484
B1	B4	B2	55.152	B1	B4	H8	42.112
B1	B4	H9	96.997	B1	B4	H13	117.705
B1	B4	H14	114.484	B1	H7	B3	87.923
B1	H8	B4	87.923	B2	B1	B3	62.424
B2	B1	B4	62.424	B2	B1	H5	114.490
B2	B1	H7	112.036	B2	B1	H8	112.036
B2	B3	H7	96.997	B2	B3	H10	42.112
B2	B3	H11	117.705	B2	B3	H12	114.484
B2	B4	H8	96.997	B2	B4	H9	42.112
B2	B4	H13	117.705	B2	B4	H14	114.484
B2	H9	B4	87.923	B2	H10	B3	87.923
B3	B1	B4	97.203	B3	B1	H5	128.437
B3	B1	H7	49.965	B3	B1	H8	116.601
B3	B2	B4	97.203	B3	B2	H6	128.437
B3	B2	H9	116.601	B3	B2	H10	49.965
B4	B1	H5	128.437	B4	B1	H7	116.601
B4	B1	H8	49.965	B4	B2	H6	128.437
B4	B2	H9	49.965	B4	B2	H10	116.601
H5	B1	H7	111.563	H5	B1	H8	111.563
H6	B2	H9	111.563	H6	B2	H10	111.563
H7	B1	H8	93.311	H7	B3	H10	137.761
H7	B3	H11	96.295	H7	B3	H12	103.895
H8	B4	H9	137.761	H8	B4	H13	96.295
H8	B4	H14	103.895	H9	B2	H10	93.311
H9	B4	H13	96.295	H9	B4	H14	103.895
H10	B3	H11	96.295	H10	B3	H12	103.895
H11	B3	H12	120.489	H13	B4	H14	120.489

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

using model chemistry: CCD/3-21G

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/3-21G

States and conformations

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