CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-128.842938
Energy at 298.15K	-128.853370
HF Energy	-128.842938
Nuclear repulsion energy	136.772882

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2681	2640	29.22
2	A₁	2663	2623	2.55
3	A₁	2019	1989	5.97
4	A₁	1115	1099	6.74
5	A₁	987	972	0.51
6	A₁	804	792	1.57
7	A₁	696	686	1.25
8	A₂	1485	1463	0.00
9	A₂	867	854	0.00
10	B₁	1991	1961	0.00
11	B₁	972	958	0.00
12	B₁	794	782	0.00
13	B₁	616	607	0.00
14	B₂	2650	2610	0.00
15	B₂	1663	1638	0.00
16	B₂	776	765	0.00
17	B₂	734	723	0.00
18	B₂	500	493	0.00
19	E	2659	2619	81.77
19	E	2659	2619	81.77
20	E	1986	1956	10.76
20	E	1986	1956	10.76
21	E	1548	1524	39.97
21	E	1548	1524	39.97
22	E	1027	1011	0.14
22	E	1027	1011	0.14
23	E	940	925	3.06
23	E	940	925	3.06
24	E	896	883	16.60
24	E	896	883	16.60
25	E	799	787	0.01
25	E	799	787	0.01
26	E	639	629	4.94
26	E	639	629	4.94
27	E	597	588	2.97
27	E	597	588	2.97

Unscaled Zero Point Vibrational Energy (zpe) 23096.5 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 22750.0 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 LSDA/6-31+G**

A	B	C
0.23857	0.23857	0.16801

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.978
H2	0.000	0.000	2.170
B3	0.000	1.252	-0.142
B4	1.252	0.000	-0.142
B5	0.000	-1.252	-0.142
B6	-1.252	0.000	-0.142
H7	0.000	2.439	-0.008
H8	2.439	0.000	-0.008
H9	0.000	-2.439	-0.008
H10	-2.439	0.000	-0.008
H11	0.953	0.953	-1.045
H12	0.953	-0.953	-1.045
H13	-0.953	-0.953	-1.045
H14	-0.953	0.953	-1.045

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1916	1.6804	1.6804	1.6804	1.6804	2.6311	2.6311	2.6311	2.6311	2.4317	2.4317	2.4317	2.4317
H2	1.1916		2.6296	2.6296	2.6296	2.6296	3.2701	3.2701	3.2701	3.2701	3.4865	3.4865	3.4865	3.4865
B3	1.6804	2.6296		1.7706	2.5040	1.7706	1.1949	2.7451	3.6937	2.7451	1.3465	2.5665	2.5665	1.3465
B4	1.6804	2.6296	1.7706		1.7706	2.5040	2.7451	1.1949	2.7451	3.6937	1.3465	1.3465	2.5665	2.5665
B5	1.6804	2.6296	2.5040	1.7706		1.7706	3.6937	2.7451	1.1949	2.7451	2.5665	1.3465	1.3465	2.5665
B6	1.6804	2.6296	1.7706	2.5040	1.7706		2.7451	3.6937	2.7451	1.1949	2.5665	2.5665	1.3465	1.3465
H7	2.6311	3.2701	1.1949	2.7451	3.6937	2.7451		3.4497	4.8785	3.4497	2.0478	3.6734	3.6734	2.0478
H8	2.6311	3.2701	2.7451	1.1949	2.7451	3.6937	3.4497		3.4497	4.8785	2.0478	2.0478	3.6734	3.6734
H9	2.6311	3.2701	3.6937	2.7451	1.1949	2.7451	4.8785	3.4497		3.4497	3.6734	2.0478	2.0478	3.6734
H10	2.6311	3.2701	2.7451	3.6937	2.7451	1.1949	3.4497	4.8785	3.4497		3.6734	3.6734	2.0478	2.0478
H11	2.4317	3.4865	1.3465	1.3465	2.5665	2.5665	2.0478	2.0478	3.6734	3.6734		1.9064	2.6961	1.9064
H12	2.4317	3.4865	2.5665	1.3465	1.3465	2.5665	3.6734	2.0478	2.0478	3.6734	1.9064		1.9064	2.6961
H13	2.4317	3.4865	2.5665	2.5665	1.3465	1.3465	3.6734	3.6734	2.0478	2.0478	2.6961	1.9064		1.9064
H14	2.4317	3.4865	1.3465	2.5665	2.5665	1.3465	2.0478	3.6734	3.6734	2.0478	1.9064	2.6961	1.9064

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.209	B1	B3	B6	58.209
B1	B3	H7	131.696	B1	B3	H11	106.377
B1	B3	H14	106.377	B1	B4	B3	58.209
B1	B4	B5	58.209	B1	B4	H11	106.377
B1	B4	H12	106.377	B1	B5	B6	58.209
B1	B5	H9	131.696	B1	B5	H12	106.377
B1	B5	H13	106.377	B1	B6	H10	131.696
B1	B6	H13	106.377	B1	B6	H14	106.377
B2	B1	B3	131.838	B2	B1	B4	131.838
B2	B1	B5	131.838	B2	B1	B6	131.838
B3	B1	B4	63.582	B3	B1	B5	96.325
B3	B1	B6	63.582	B3	B4	B5	90.000
B3	B4	H8	134.637	B3	B4	H11	48.893
B3	B4	H12	110.101	B3	B6	B5	90.000
B3	B6	H10	134.637	B3	B6	H13	110.101
B3	B6	H14	48.893	B3	H11	B4	82.214
B3	H14	B6	82.214	B4	B1	B5	63.582
B4	B1	B6	96.325	B4	B3	B6	90.000
B4	B3	H7	134.637	B4	B3	H11	48.893
B4	B3	H14	110.101	B4	B5	B6	90.000
B4	B5	H9	134.637	B4	B5	H12	48.893
B4	B5	H13	110.101	B4	H12	B5	82.214
B5	B1	B6	63.582	B5	B4	H8	134.637
B5	B4	H11	110.101	B5	B4	H12	48.893
B5	B6	H10	134.637	B5	B6	H13	48.893
B5	B6	H14	110.101	B5	H13	B6	82.214
B6	B3	H7	134.637	B6	B3	H11	110.101
B6	B3	H14	48.893	B6	B5	H9	134.637
B6	B5	H12	110.101	B6	B5	H13	48.893
H7	B3	H11	107.217	H7	B3	H14	107.217
H8	B4	H11	107.217	H8	B4	H12	107.217
H9	B5	H12	107.217	H9	B5	H13	107.217
H10	B6	H13	107.217	H10	B6	H14	107.217

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)

Number	Element	Mulliken
1	B	0.070
2	H	0.041
3	B	-0.209
4	B	-0.209
5	B	-0.209
6	B	-0.209
7	H	0.078
8	H	0.078
9	H	0.078
10	H	0.078
11	H	0.103
12	H	0.103
13	H	0.103
14	H	0.103

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	-2.341	2.341
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.291	0.000	0.000
y	0.000	-36.291	0.000
z	0.000	0.000	-36.021

Traceless
	x	y	z
x	-0.135	0.000	0.000
y	0.000	-0.135	0.000
z	0.000	0.000	0.269

Polar
3z²-r²	0.538
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	10.814	0.000	0.000
y	0.000	10.814	0.000
z	0.000	0.000	9.254

<r²> (average value of r²) Å²

<r²>	99.302
(<r²>)^1/2	9.965

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: LSDA/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 B5H9 (pentaborane9)

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

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)