CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G(2df,p)

	hartrees
Energy at 0K	-128.842545
Energy at 298.15K	-128.852949
HF Energy	-128.842545
Nuclear repulsion energy	136.870775

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2688	2645	17.83
2	A₁	2666	2624	0.94
3	A₁	2012	1980	3.80
4	A₁	1103	1086	4.67
5	A₁	979	963	0.84
6	A₁	801	788	2.11
7	A₁	696	685	0.48
8	A₂	1489	1465	0.00
9	A₂	856	842	0.00
10	B₁	1981	1949	0.00
11	B₁	964	949	0.00
12	B₁	791	778	0.00
13	B₁	607	597	0.00
14	B₂	2653	2610	0.00
15	B₂	1668	1642	0.00
16	B₂	778	765	0.00
17	B₂	730	719	0.00
18	B₂	497	489	0.00
19	E	2662	2620	53.57
19	E	2662	2620	53.57
20	E	1978	1946	8.34
20	E	1978	1946	8.34
21	E	1552	1527	36.90
21	E	1552	1527	36.90
22	E	1012	996	0.30
22	E	1012	996	0.30
23	E	932	917	2.97
23	E	932	917	2.97
24	E	889	875	17.94
24	E	889	875	17.94
25	E	794	781	0.01
25	E	794	781	0.01
26	E	638	628	5.20
26	E	638	628	5.20
27	E	595	585	2.54
27	E	595	585	2.54

Unscaled Zero Point Vibrational Energy (zpe) 23030.1 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 22661.6 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/6-31G(2df,p)

A	B	C
0.23884	0.23884	0.16827

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

Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.979
H2	0.000	0.000	2.167
B3	0.000	1.251	-0.141
B4	1.251	0.000	-0.141
B5	0.000	-1.251	-0.141
B6	-1.251	0.000	-0.141
H7	0.000	2.437	-0.014
H8	2.437	0.000	-0.014
H9	0.000	-2.437	-0.014
H10	-2.437	0.000	-0.014
H11	0.950	0.950	-1.047
H12	0.950	-0.950	-1.047
H13	-0.950	-0.950	-1.047
H14	-0.950	0.950	-1.047

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1882	1.6797	1.6797	1.6797	1.6797	2.6317	2.6317	2.6317	2.6317	2.4305	2.4305	2.4305	2.4305
H2	1.1882		2.6259	2.6259	2.6259	2.6259	3.2707	3.2707	3.2707	3.2707	3.4833	3.4833	3.4833	3.4833
B3	1.6797	2.6259		1.7699	2.5030	1.7699	1.1924	2.7426	3.6907	2.7426	1.3464	2.5624	2.5624	1.3464
B4	1.6797	2.6259	1.7699		1.7699	2.5030	2.7426	1.1924	2.7426	3.6907	1.3464	1.3464	2.5624	2.5624
B5	1.6797	2.6259	2.5030	1.7699		1.7699	3.6907	2.7426	1.1924	2.7426	2.5624	1.3464	1.3464	2.5624
B6	1.6797	2.6259	1.7699	2.5030	1.7699		2.7426	3.6907	2.7426	1.1924	2.5624	2.5624	1.3464	1.3464
H7	2.6317	3.2707	1.1924	2.7426	3.6907	2.7426		3.4465	4.8741	3.4465	2.0447	3.6656	3.6656	2.0447
H8	2.6317	3.2707	2.7426	1.1924	2.7426	3.6907	3.4465		3.4465	4.8741	2.0447	2.0447	3.6656	3.6656
H9	2.6317	3.2707	3.6907	2.7426	1.1924	2.7426	4.8741	3.4465		3.4465	3.6656	2.0447	2.0447	3.6656
H10	2.6317	3.2707	2.7426	3.6907	2.7426	1.1924	3.4465	4.8741	3.4465		3.6656	3.6656	2.0447	2.0447
H11	2.4305	3.4833	1.3464	1.3464	2.5624	2.5624	2.0447	2.0447	3.6656	3.6656		1.8991	2.6857	1.8991
H12	2.4305	3.4833	2.5624	1.3464	1.3464	2.5624	3.6656	2.0447	2.0447	3.6656	1.8991		1.8991	2.6857
H13	2.4305	3.4833	2.5624	2.5624	1.3464	1.3464	3.6656	3.6656	2.0447	2.0447	2.6857	1.8991		1.8991
H14	2.4305	3.4833	1.3464	2.5624	2.5624	1.3464	2.0447	3.6656	3.6656	2.0447	1.8991	2.6857	1.8991

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.208	B1	B3	B6	58.208
B1	B3	H7	132.040	B1	B3	H11	106.350
B1	B3	H14	106.350	B1	B4	B3	58.208
B1	B4	B5	58.208	B1	B4	H11	106.350
B1	B4	H12	106.350	B1	B5	B6	58.208
B1	B5	H9	132.040	B1	B5	H12	106.350
B1	B5	H13	106.350	B1	B6	H10	132.040
B1	B6	H13	106.350	B1	B6	H14	106.350
B2	B1	B3	131.836	B2	B1	B4	131.836
B2	B1	B5	131.836	B2	B1	B6	131.836
B3	B1	B4	63.584	B3	B1	B5	96.328
B3	B1	B6	63.584	B3	B4	B5	90.000
B3	B4	H8	134.674	B3	B4	H11	48.908
B3	B4	H12	109.883	B3	B6	B5	90.000
B3	B6	H10	134.674	B3	B6	H13	109.883
B3	B6	H14	48.908	B3	H11	B4	82.184
B3	H14	B6	82.184	B4	B1	B5	63.584
B4	B1	B6	96.328	B4	B3	B6	90.000
B4	B3	H7	134.674	B4	B3	H11	48.908
B4	B3	H14	109.883	B4	B5	B6	90.000
B4	B5	H9	134.674	B4	B5	H12	48.908
B4	B5	H13	109.883	B4	H12	B5	82.184
B5	B1	B6	63.584	B5	B4	H8	134.674
B5	B4	H11	109.883	B5	B4	H12	48.908
B5	B6	H10	134.674	B5	B6	H13	48.908
B5	B6	H14	109.883	B5	H13	B6	82.184
B6	B3	H7	134.674	B6	B3	H11	109.883
B6	B3	H14	48.908	B6	B5	H9	134.674
B6	B5	H12	109.883	B6	B5	H13	48.908
H7	B3	H11	107.142	H7	B3	H14	107.142
H8	B4	H11	107.142	H8	B4	H12	107.142
H9	B5	H12	107.142	H9	B5	H13	107.142
H10	B6	H13	107.142	H10	B6	H14	107.142

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	B	0.131
2	H	0.016
3	B	-0.248
4	B	-0.248
5	B	-0.248
6	B	-0.248
7	H	0.048
8	H	0.048
9	H	0.048
10	H	0.048
11	H	0.163
12	H	0.163
13	H	0.163
14	H	0.163

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	-2.358	2.358
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.522	0.000	0.000
y	0.000	-35.522	0.000
z	0.000	0.000	-34.919

Traceless
	x	y	z
x	-0.301	0.000	0.000
y	0.000	-0.301	0.000
z	0.000	0.000	0.602

Polar
3z²-r²	1.204
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	10.064	0.000	0.000
y	0.000	10.064	0.000
z	0.000	0.000	8.326

<r²> (average value of r²) Å²

<r²>	98.629
(<r²>)^1/2	9.931

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: LSDA/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)