CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-128.055899
Energy at 298.15K	-128.066185
HF Energy	-128.055899
Nuclear repulsion energy	136.343205

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 mPW1PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	2798	0.53
2	A₁	3166	2782	0.04
3	A₁	2254	1981	2.02
4	A₁	1309	1151	4.83
5	A₁	1134	997	0.06
6	A₁	890	782	7.23
7	A₁	793	697	2.00
8	A₂	1423	1250	0.00
9	A₂	856	752	0.00
10	B₁	2221	1952	0.00
11	B₁	1154	1014	0.00
12	B₁	842	740	0.00
13	B₁	693	609	0.00
14	B₂	3156	2774	0.00
15	B₂	1769	1554	0.00
16	B₂	879	773	0.00
17	B₂	760	668	0.00
18	B₂	469	412	0.00
19	E	3161	2778	4.59
19	E	3161	2778	4.59
20	E	2228	1958	0.89
20	E	2228	1958	0.89
21	E	1598	1404	114.76
21	E	1598	1404	114.76
22	E	1208	1062	7.52
22	E	1208	1062	7.52
23	E	1065	936	0.02
23	E	1065	936	0.02
24	E	1007	885	53.28
24	E	1007	885	53.28
25	E	888	780	0.88
25	E	888	780	0.88
26	E	660	580	20.81
26	E	660	580	20.81
27	E	629	553	22.04
27	E	629	553	22.04

Unscaled Zero Point Vibrational Energy (zpe) 25917.1 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 22778.5 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 mPW1PW91/STO-3G

A	B	C
0.23709	0.23709	0.16483

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.963
H2	0.000	0.000	2.117
B3	0.000	1.272	-0.142
B4	1.272	0.000	-0.142
B5	0.000	-1.272	-0.142
B6	-1.272	0.000	-0.142
H7	0.000	2.420	0.024
H8	2.420	0.000	0.024
H9	0.000	-2.420	0.024
H10	-2.420	0.000	0.024
H11	0.959	0.959	-1.049
H12	0.959	-0.959	-1.049
H13	-0.959	-0.959	-1.049
H14	-0.959	0.959	-1.049

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1534	1.6847	1.6847	1.6847	1.6847	2.5958	2.5958	2.5958	2.5958	2.4272	2.4272	2.4272	2.4272
H2	1.1534		2.5917	2.5917	2.5917	2.5917	3.1991	3.1991	3.1991	3.1991	3.4444	3.4444	3.4444	3.4444
B3	1.6847	2.5917		1.7988	2.5438	1.7988	1.1600	2.7389	3.6956	2.7389	1.3573	2.5930	2.5930	1.3573
B4	1.6847	2.5917	1.7988		1.7988	2.5438	2.7389	1.1600	2.7389	3.6956	1.3573	1.3573	2.5930	2.5930
B5	1.6847	2.5917	2.5438	1.7988		1.7988	3.6956	2.7389	1.1600	2.7389	2.5930	1.3573	1.3573	2.5930
B6	1.6847	2.5917	1.7988	2.5438	1.7988		2.7389	3.6956	2.7389	1.1600	2.5930	2.5930	1.3573	1.3573
H7	2.5958	3.1991	1.1600	2.7389	3.6956	2.7389		3.4224	4.8400	3.4224	2.0509	3.6734	3.6734	2.0509
H8	2.5958	3.1991	2.7389	1.1600	2.7389	3.6956	3.4224		3.4224	4.8400	2.0509	2.0509	3.6734	3.6734
H9	2.5958	3.1991	3.6956	2.7389	1.1600	2.7389	4.8400	3.4224		3.4224	3.6734	2.0509	2.0509	3.6734
H10	2.5958	3.1991	2.7389	3.6956	2.7389	1.1600	3.4224	4.8400	3.4224		3.6734	3.6734	2.0509	2.0509
H11	2.4272	3.4444	1.3573	1.3573	2.5930	2.5930	2.0509	2.0509	3.6734	3.6734		1.9189	2.7137	1.9189
H12	2.4272	3.4444	2.5930	1.3573	1.3573	2.5930	3.6734	2.0509	2.0509	3.6734	1.9189		1.9189	2.7137
H13	2.4272	3.4444	2.5930	2.5930	1.3573	1.3573	3.6734	3.6734	2.0509	2.0509	2.7137	1.9189		1.9189
H14	2.4272	3.4444	1.3573	2.5930	2.5930	1.3573	2.0509	3.6734	3.6734	2.0509	1.9189	2.7137	1.9189

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.734	B1	B3	B6	57.734
B1	B3	H7	130.807	B1	B3	H11	105.352
B1	B3	H14	105.352	B1	B4	B3	57.734
B1	B4	B5	57.734	B1	B4	H11	105.352
B1	B4	H12	105.352	B1	B5	B6	57.734
B1	B5	H9	130.807	B1	B5	H12	105.352
B1	B5	H13	105.352	B1	B6	H10	130.807
B1	B6	H13	105.352	B1	B6	H14	105.352
B2	B1	B3	130.976	B2	B1	B4	130.976
B2	B1	B5	130.976	B2	B1	B6	130.976
B3	B1	B4	64.532	B3	B1	B5	98.048
B3	B1	B6	64.532	B3	B4	B5	90.000
B3	B4	H8	134.415	B3	B4	H11	48.499
B3	B4	H12	109.697	B3	B6	B5	90.000
B3	B6	H10	134.415	B3	B6	H13	109.697
B3	B6	H14	48.499	B3	H11	B4	83.002
B3	H14	B6	83.002	B4	B1	B5	64.532
B4	B1	B6	98.048	B4	B3	B6	90.000
B4	B3	H7	134.415	B4	B3	H11	48.499
B4	B3	H14	109.697	B4	B5	B6	90.000
B4	B5	H9	134.415	B4	B5	H12	48.499
B4	B5	H13	109.697	B4	H12	B5	83.002
B5	B1	B6	64.532	B5	B4	H8	134.415
B5	B4	H11	109.697	B5	B4	H12	48.499
B5	B6	H10	134.415	B5	B6	H13	48.499
B5	B6	H14	109.697	B5	H13	B6	83.002
B6	B3	H7	134.415	B6	B3	H11	109.697
B6	B3	H14	48.499	B6	B5	H9	134.415
B6	B5	H12	109.697	B6	B5	H13	48.499
H7	B3	H11	108.872	H7	B3	H14	108.872
H8	B4	H11	108.872	H8	B4	H12	108.872
H9	B5	H12	108.872	H9	B5	H13	108.872
H10	B6	H13	108.872	H10	B6	H14	108.872

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	B	-0.082
2	H	-0.021
3	B	-0.024
4	B	-0.024
5	B	-0.024
6	B	-0.024
7	H	0.005
8	H	0.005
9	H	0.005
10	H	0.005
11	H	0.044
12	H	0.044
13	H	0.044
14	H	0.044

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	-3.008	3.008
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.216	0.000	0.000
y	0.000	-34.216	0.000
z	0.000	0.000	-33.449

Traceless
	x	y	z
x	-0.384	0.000	0.000
y	0.000	-0.384	0.000
z	0.000	0.000	0.767

Polar
3z²-r²	1.535
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	5.325	0.000	0.000
y	0.000	5.325	0.000
z	0.000	0.000	3.879

<r²> (average value of r²) Å²

<r²>	98.282
(<r²>)^1/2	9.914

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: mPW1PW91/STO-3G

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: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)