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	-105.319712
Energy at 298.15K	-105.330846
HF Energy	-105.319712
Nuclear repulsion energy	104.836732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2762	2625	97.50
2	A₁	2750	2614	12.67
3	A₁	2659	2528	44.38
4	A₁	2296	2182	13.24
5	A₁	1600	1520	8.52
6	A₁	1187	1128	8.31
7	A₁	1017	966	2.60
8	A₁	863	820	0.00
9	A₁	814	773	0.87
10	A₁	692	658	0.02
11	A₁	592	562	0.08
12	A₁	232	220	6.60
13	A₂	2328	2213	0.00
14	A₂	1494	1420	0.00
15	A₂	1097	1043	0.00
16	A₂	1043	991	0.00
17	A₂	922	876	0.00
18	A₂	697	662	0.00
19	A₂	417	396	0.00
20	B₁	2754	2617	24.52
21	B₁	2298	2184	10.26
22	B₁	1547	1471	51.64
23	B₁	1114	1059	8.82
24	B₁	1030	979	51.34
25	B₁	925	879	12.63
26	B₁	753	716	1.55
27	B₁	596	567	19.26
28	B₂	2753	2616	71.60
29	B₂	2656	2524	69.57
30	B₂	2318	2203	120.21
31	B₂	1359	1291	3.12
32	B₂	1172	1113	34.75
33	B₂	943	897	17.22
34	B₂	888	844	29.16
35	B₂	547	520	8.02
36	B₂	373	354	2.88

Atom	x (Å)	y (Å)	z (Å)
B1	-0.862	0.000	-0.469
B2	0.862	0.000	-0.469
B3	0.000	1.385	0.396
B4	0.000	-1.385	0.396
H5	-1.355	0.000	-1.543
H6	1.355	0.000	-1.543
H7	-1.326	0.913	0.250
H8	-1.326	-0.913	0.250
H9	1.326	-0.913	0.250
H10	1.326	0.913	0.250
H11	0.000	1.383	1.589
H12	0.000	2.422	-0.185
H13	0.000	-1.383	1.589
H14	0.000	-2.422	-0.185

	B1	B2	B3	B4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.7247	1.8471	1.8471	1.1819	2.4642	1.2515	1.2515	2.4783	2.4783	2.6255	2.5862	2.6255	2.5862
B2	1.7247		1.8471	1.8471	2.4642	1.1819	2.4783	2.4783	1.2515	1.2515	2.6255	2.5862	2.6255	2.5862
B3	1.8471	1.8471		2.7709	2.7419	2.7419	1.4156	2.6579	2.6579	1.4156	1.1929	1.1881	3.0147	3.8511
B4	1.8471	1.8471	2.7709		2.7419	2.7419	2.6579	1.4156	1.4156	2.6579	3.0147	3.8511	1.1929	1.1881
H5	1.1819	2.4642	2.7419	2.7419		2.7109	2.0125	2.0125	3.3529	3.3529	3.6826	3.0895	3.6826	3.0895
H6	2.4642	1.1819	2.7419	2.7419	2.7109		3.3529	3.3529	2.0125	2.0125	3.6826	3.0895	3.6826	3.0895
H7	1.2515	2.4783	1.4156	2.6579	2.0125	3.3529		1.8263	3.2208	2.6530	1.9426	2.0553	2.9709	3.6151
H8	1.2515	2.4783	2.6579	1.4156	2.0125	3.3529	1.8263		2.6530	3.2208	2.9709	3.6151	1.9426	2.0553
H9	2.4783	1.2515	2.6579	1.4156	3.3529	2.0125	3.2208	2.6530		1.8263	2.9709	3.6151	1.9426	2.0553
H10	2.4783	1.2515	1.4156	2.6579	3.3529	2.0125	2.6530	3.2208	1.8263		1.9426	2.0553	2.9709	3.6151
H11	2.6255	2.6255	1.1929	3.0147	3.6826	3.6826	1.9426	2.9709	2.9709	1.9426		2.0558	2.7664	4.1981
H12	2.5862	2.5862	1.1881	3.8511	3.0895	3.0895	2.0553	3.6151	3.6151	2.0553	2.0558		4.1981	4.8431
H13	2.6255	2.6255	3.0147	1.1929	3.6826	3.6826	2.9709	1.9426	1.9426	2.9709	2.7664	4.1981		2.0558
H14	2.5862	2.5862	3.8511	1.1881	3.0895	3.0895	3.6151	2.0553	2.0553	3.6151	4.1981	4.8431	2.0558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	B3	62.168	B1	B2	B4	62.168
B1	B2	H6	114.659	B1	B2	H9	111.767
B1	B2	H10	111.767	B1	B3	B2	55.663
B1	B3	H7	42.600	B1	B3	H10	97.982
B1	B3	H11	117.843	B1	B3	H12	115.141
B1	B4	B2	55.663	B1	B4	H8	42.600
B1	B4	H9	97.982	B1	B4	H13	117.843
B1	B4	H14	115.141	B1	H7	B3	87.437
B1	H8	B4	87.437	B2	B1	B3	62.168
B2	B1	B4	62.168	B2	B1	H5	114.659
B2	B1	H7	111.767	B2	B1	H8	111.767
B2	B3	H7	97.982	B2	B3	H10	42.600
B2	B3	H11	117.843	B2	B3	H12	115.141
B2	B4	H8	97.982	B2	B4	H9	42.600
B2	B4	H13	117.843	B2	B4	H14	115.141
B2	H9	B4	87.437	B2	H10	B3	87.437
B3	B1	B4	97.189	B3	B1	H5	128.355
B3	B1	H7	49.962	B3	B1	H8	116.823
B3	B2	B4	97.189	B3	B2	H6	128.355
B3	B2	H9	116.823	B3	B2	H10	49.962
B4	B1	H5	128.355	B4	B1	H7	116.823
B4	B1	H8	49.962	B4	B2	H6	128.355
B4	B2	H9	49.962	B4	B2	H10	116.823
H5	B1	H7	111.558	H5	B1	H8	111.558
H6	B2	H9	111.558	H6	B2	H10	111.558
H7	B1	H8	93.713	H7	B3	H10	139.119
H7	B3	H11	95.894	H7	B3	H12	103.909
H8	B4	H9	139.119	H8	B4	H13	95.894
H8	B4	H14	103.909	H9	B2	H10	93.713
H9	B4	H13	95.894	H9	B4	H14	103.909
H10	B3	H11	95.894	H10	B3	H12	103.909
H11	B3	H12	119.407	H13	B4	H14	119.407

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

using model chemistry: M06-2X/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	-0.105
2	B	-0.105
3	B	-0.082
4	B	-0.082
5	H	0.030
6	H	0.030
7	H	0.079
8	H	0.079
9	H	0.079
10	H	0.079
11	H	-0.004
12	H	0.002
13	H	-0.004
14	H	0.002

<r²>	89.870
(<r²>)^1/2	9.480

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

using model chemistry: M06-2X/6-31G**

States and conformations

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