CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-129.487700
Energy at 298.15K	-129.498196
HF Energy	-129.487700
Nuclear repulsion energy	136.080552

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2710	2598	24.41
2	A₁	2696	2584	19.10
3	A₁	2023	1939	14.02
4	A₁	1162	1113	3.79
5	A₁	1012	970	0.23
6	A₁	820	786	2.33
7	A₁	712	682	0.45
8	A₂	1478	1416	0.00
9	A₂	858	822	0.00
10	B₁	1986	1903	0.00
11	B₁	1015	973	0.00
12	B₁	780	748	0.00
13	B₁	619	594	0.00
14	B₂	2687	2575	0.00
15	B₂	1697	1627	0.00
16	B₂	807	773	0.00
17	B₂	730	700	0.00
18	B₂	495	475	0.00
19	E	2696	2584	108.42
19	E	2696	2584	108.42
20	E	1984	1901	21.58
20	E	1984	1901	21.58
21	E	1567	1502	74.03
21	E	1567	1502	74.03
22	E	1077	1032	1.33
22	E	1077	1032	1.33
23	E	947	908	10.09
23	E	947	908	10.09
24	E	907	869	21.13
24	E	907	869	21.13
25	E	808	774	0.10
25	E	808	774	0.10
26	E	644	617	11.05
26	E	644	617	11.05
27	E	594	569	2.14
27	E	594	569	2.14

Unscaled Zero Point Vibrational Energy (zpe) 23365.3 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 22395.7 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 PBE1PBE/6-311G*

A	B	C
0.23586	0.23586	0.16553

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.982
H2	0.000	0.000	2.167
B3	0.000	1.265	-0.142
B4	1.265	0.000	-0.142
B5	0.000	-1.265	-0.142
B6	-1.265	0.000	-0.142
H7	0.000	2.444	-0.013
H8	2.444	0.000	-0.013
H9	0.000	-2.444	-0.013
H10	-2.444	0.000	-0.013
H11	0.953	0.953	-1.047
H12	0.953	-0.953	-1.047
H13	-0.953	-0.953	-1.047
H14	-0.953	0.953	-1.047

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1849	1.6918	1.6918	1.6918	1.6918	2.6389	2.6389	2.6389	2.6389	2.4352	2.4352	2.4352	2.4352
H2	1.1849		2.6324	2.6324	2.6324	2.6324	3.2749	3.2749	3.2749	3.2749	3.4845	3.4845	3.4845	3.4845
B3	1.6918	2.6324		1.7885	2.5294	1.7885	1.1866	2.7551	3.7112	2.7551	1.3504	2.5775	2.5775	1.3504
B4	1.6918	2.6324	1.7885		1.7885	2.5294	2.7551	1.1866	2.7551	3.7112	1.3504	1.3504	2.5775	2.5775
B5	1.6918	2.6324	2.5294	1.7885		1.7885	3.7112	2.7551	1.1866	2.7551	2.5775	1.3504	1.3504	2.5775
B6	1.6918	2.6324	1.7885	2.5294	1.7885		2.7551	3.7112	2.7551	1.1866	2.5775	2.5775	1.3504	1.3504
H7	2.6389	3.2749	1.1866	2.7551	3.7112	2.7551		3.4567	4.8885	3.4567	2.0496	3.6765	3.6765	2.0496
H8	2.6389	3.2749	2.7551	1.1866	2.7551	3.7112	3.4567		3.4567	4.8885	2.0496	2.0496	3.6765	3.6765
H9	2.6389	3.2749	3.7112	2.7551	1.1866	2.7551	4.8885	3.4567		3.4567	3.6765	2.0496	2.0496	3.6765
H10	2.6389	3.2749	2.7551	3.7112	2.7551	1.1866	3.4567	4.8885	3.4567		3.6765	3.6765	2.0496	2.0496
H11	2.4352	3.4845	1.3504	1.3504	2.5775	2.5775	2.0496	2.0496	3.6765	3.6765		1.9056	2.6949	1.9056
H12	2.4352	3.4845	2.5775	1.3504	1.3504	2.5775	3.6765	2.0496	2.0496	3.6765	1.9056		1.9056	2.6949
H13	2.4352	3.4845	2.5775	2.5775	1.3504	1.3504	3.6765	3.6765	2.0496	2.0496	2.6949	1.9056		1.9056
H14	2.4352	3.4845	1.3504	2.5775	2.5775	1.3504	2.0496	3.6765	3.6765	2.0496	1.9056	2.6949	1.9056

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.090	B1	B3	B6	58.090
B1	B3	H7	132.131	B1	B3	H11	105.804
B1	B3	H14	105.804	B1	B4	B3	58.090
B1	B4	B5	58.090	B1	B4	H11	105.804
B1	B4	H12	105.804	B1	B5	B6	58.090
B1	B5	H9	132.131	B1	B5	H12	105.804
B1	B5	H13	105.804	B1	B6	H10	132.131
B1	B6	H13	105.804	B1	B6	H14	105.804
B2	B1	B3	131.623	B2	B1	B4	131.623
B2	B1	B5	131.623	B2	B1	B6	131.623
B3	B1	B4	63.820	B3	B1	B5	96.755
B3	B1	B6	63.820	B3	B4	B5	90.000
B3	B4	H8	134.661	B3	B4	H11	48.530
B3	B4	H12	109.609	B3	B6	B5	90.000
B3	B6	H10	134.661	B3	B6	H13	109.609
B3	B6	H14	48.530	B3	H11	B4	82.939
B3	H14	B6	82.939	B4	B1	B5	63.820
B4	B1	B6	96.755	B4	B3	B6	90.000
B4	B3	H7	134.661	B4	B3	H11	48.530
B4	B3	H14	109.609	B4	B5	B6	90.000
B4	B5	H9	134.661	B4	B5	H12	48.530
B4	B5	H13	109.609	B4	H12	B5	82.939
B5	B1	B6	63.820	B5	B4	H8	134.661
B5	B4	H11	109.609	B5	B4	H12	48.530
B5	B6	H10	134.661	B5	B6	H13	48.530
B5	B6	H14	109.609	B5	H13	B6	82.939
B6	B3	H7	134.661	B6	B3	H11	109.609
B6	B3	H14	48.530	B6	B5	H9	134.661
B6	B5	H12	109.609	B6	B5	H13	48.530
H7	B3	H11	107.607	H7	B3	H14	107.607
H8	B4	H11	107.607	H8	B4	H12	107.607
H9	B5	H12	107.607	H9	B5	H13	107.607
H10	B6	H13	107.607	H10	B6	H14	107.607

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	B	-0.435
2	H	0.043
3	B	-0.245
4	B	-0.245
5	B	-0.245
6	B	-0.245
7	H	0.111
8	H	0.111
9	H	0.111
10	H	0.111
11	H	0.232
12	H	0.232
13	H	0.232
14	H	0.232

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	-2.312	2.312
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.309	0.000	0.000
y	0.000	-36.309	0.000
z	0.000	0.000	-36.173

Traceless
	x	y	z
x	-0.068	0.000	0.000
y	0.000	-0.068	0.000
z	0.000	0.000	0.136

Polar
3z²-r²	0.272
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	10.480	0.000	0.000
y	0.000	10.480	0.000
z	0.000	0.000	8.945

<r²> (average value of r²) Å²

<r²>	100.098
(<r²>)^1/2	10.005

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: PBE1PBE/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: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)