CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C4V	¹A₁

Energy calculated at TPSSh/6-311G**

	hartrees
Energy at 0K	-129.732845
Energy at 298.15K	-129.743315
HF Energy	-129.732845
Nuclear repulsion energy	135.769291

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at TPSSh/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2722	2722	22.81
2	A₁	2710	2710	22.96
3	A₁	1998	1998	23.79
4	A₁	1166	1166	4.35
5	A₁	1007	1007	0.47
6	A₁	811	811	2.11
7	A₁	717	717	0.38
8	A₂	1484	1484	0.00
9	A₂	852	852	0.00
10	B₁	1951	1951	0.00
11	B₁	1032	1032	0.00
12	B₁	767	767	0.00
13	B₁	612	612	0.00
14	B₂	2701	2701	0.00
15	B₂	1729	1729	0.00
16	B₂	810	810	0.00
17	B₂	716	716	0.00
18	B₂	475	475	0.00
19	E	2710	2710	110.44
19	E	2710	2710	110.44
20	E	1953	1953	27.98
20	E	1953	1953	27.98
21	E	1594	1594	79.27
21	E	1594	1594	79.27
22	E	1082	1082	3.54
22	E	1082	1082	3.54
23	E	944	944	11.88
23	E	944	944	11.88
24	E	910	910	18.76
24	E	910	910	18.76
25	E	799	799	0.00
25	E	799	799	0.00
26	E	638	638	13.06
26	E	638	638	13.06
27	E	582	582	2.21
27	E	582	582	2.21

Unscaled Zero Point Vibrational Energy (zpe) 23342.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23342.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at TPSSh/6-311G**

A	B	C
0.23451	0.23451	0.16424

See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/6-311G**

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.984
H2	0.000	0.000	2.164
B3	0.000	1.272	-0.143
B4	1.272	0.000	-0.143
B5	0.000	-1.272	-0.143
B6	-1.272	0.000	-0.143
H7	0.000	2.446	-0.012
H8	2.446	0.000	-0.012
H9	0.000	-2.446	-0.012
H10	-2.446	0.000	-0.012
H11	0.953	0.953	-1.042
H12	0.953	-0.953	-1.042
H13	-0.953	-0.953	-1.042
H14	-0.953	0.953	-1.042

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1799	1.6992	1.6992	1.6992	1.6992	2.6410	2.6410	2.6410	2.6410	2.4331	2.4331	2.4331	2.4331
H2	1.1799		2.6342	2.6342	2.6342	2.6342	3.2738	3.2738	3.2738	3.2738	3.4775	3.4775	3.4775	3.4775
B3	1.6992	2.6342		1.7983	2.5431	1.7983	1.1817	2.7598	3.7198	2.7598	1.3481	2.5813	2.5813	1.3481
B4	1.6992	2.6342	1.7983		1.7983	2.5431	2.7598	1.1817	2.7598	3.7198	1.3481	1.3481	2.5813	2.5813
B5	1.6992	2.6342	2.5431	1.7983		1.7983	3.7198	2.7598	1.1817	2.7598	2.5813	1.3481	1.3481	2.5813
B6	1.6992	2.6342	1.7983	2.5431	1.7983		2.7598	3.7198	2.7598	1.1817	2.5813	2.5813	1.3481	1.3481
H7	2.6410	3.2738	1.1817	2.7598	3.7198	2.7598		3.4591	4.8919	3.4591	2.0489	3.6768	3.6768	2.0489
H8	2.6410	3.2738	2.7598	1.1817	2.7598	3.7198	3.4591		3.4591	4.8919	2.0489	2.0489	3.6768	3.6768
H9	2.6410	3.2738	3.7198	2.7598	1.1817	2.7598	4.8919	3.4591		3.4591	3.6768	2.0489	2.0489	3.6768
H10	2.6410	3.2738	2.7598	3.7198	2.7598	1.1817	3.4591	4.8919	3.4591		3.6768	3.6768	2.0489	2.0489
H11	2.4331	3.4775	1.3481	1.3481	2.5813	2.5813	2.0489	2.0489	3.6768	3.6768		1.9054	2.6946	1.9054
H12	2.4331	3.4775	2.5813	1.3481	1.3481	2.5813	3.6768	2.0489	2.0489	3.6768	1.9054		1.9054	2.6946
H13	2.4331	3.4775	2.5813	2.5813	1.3481	1.3481	3.6768	3.6768	2.0489	2.0489	2.6946	1.9054		1.9054
H14	2.4331	3.4775	1.3481	2.5813	2.5813	1.3481	2.0489	3.6768	3.6768	2.0489	1.9054	2.6946	1.9054

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.052	B1	B3	B6	58.052
B1	B3	H7	132.083	B1	B3	H11	105.385
B1	B3	H14	105.385	B1	B4	B3	58.052
B1	B4	B5	58.052	B1	B4	H11	105.385
B1	B4	H12	105.385	B1	B5	B6	58.052
B1	B5	H9	132.083	B1	B5	H12	105.385
B1	B5	H13	105.385	B1	B6	H10	132.083
B1	B6	H13	105.385	B1	B6	H14	105.385
B2	B1	B3	131.554	B2	B1	B4	131.554
B2	B1	B5	131.554	B2	B1	B6	131.554
B3	B1	B4	63.896	B3	B1	B5	96.892
B3	B1	B6	63.896	B3	B4	B5	90.000
B3	B4	H8	134.648	B3	B4	H11	48.166
B3	B4	H12	109.417	B3	B6	B5	90.000
B3	B6	H10	134.648	B3	B6	H13	109.417
B3	B6	H14	48.166	B3	H11	B4	83.667
B3	H14	B6	83.667	B4	B1	B5	63.896
B4	B1	B6	96.892	B4	B3	B6	90.000
B4	B3	H7	134.648	B4	B3	H11	48.166
B4	B3	H14	109.417	B4	B5	B6	90.000
B4	B5	H9	134.648	B4	B5	H12	48.166
B4	B5	H13	109.417	B4	H12	B5	83.667
B5	B1	B6	63.896	B5	B4	H8	134.648
B5	B4	H11	109.417	B5	B4	H12	48.166
B5	B6	H10	134.648	B5	B6	H13	48.166
B5	B6	H14	109.417	B5	H13	B6	83.667
B6	B3	H7	134.648	B6	B3	H11	109.417
B6	B3	H14	48.166	B6	B5	H9	134.648
B6	B5	H12	109.417	B6	B5	H13	48.166
H7	B3	H11	107.998	H7	B3	H14	107.998
H8	B4	H11	107.998	H8	B4	H12	107.998
H9	B5	H12	107.998	H9	B5	H13	107.998
H10	B6	H13	107.998	H10	B6	H14	107.998

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G** Charges (e)

Number	Element	Mulliken
1	B	-0.236
2	H	-0.050
3	B	-0.067
4	B	-0.067
5	B	-0.067
6	B	-0.067
7	H	0.025
8	H	0.025
9	H	0.025
10	H	0.025
11	H	0.113
12	H	0.113
13	H	0.113
14	H	0.113

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-2.244	2.244
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.527	0.000	0.000
y	0.000	10.527	0.000
z	0.000	0.000	8.952

<r²> (average value of r²) Å²

<r²>	100.354
(<r²>)^1/2	10.018

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: TPSSh/6-311G**

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 B5H9 (pentaborane9)

using model chemistry: TPSSh/6-311G**

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)