CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-129.644479
Energy at 298.15K	-129.655025
HF Energy	-129.644479
Nuclear repulsion energy	136.141286

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2744	2612	31.67
2	A₁	2730	2599	19.35
3	A₁	2038	1940	19.96
4	A₁	1167	1111	6.14
5	A₁	1018	969	0.37
6	A₁	824	784	2.01
7	A₁	720	685	0.72
8	A₂	1493	1421	0.00
9	A₂	874	832	0.00
10	B₁	1999	1902	0.00
11	B₁	1033	984	0.00
12	B₁	785	747	0.00
13	B₁	631	601	0.00
14	B₂	2720	2589	0.00
15	B₂	1714	1631	0.00
16	B₂	811	771	0.00
17	B₂	730	694	0.00
18	B₂	494	470	0.00
19	E	2729	2597	117.75
19	E	2729	2597	117.75
20	E	1998	1902	25.07
20	E	1998	1902	25.07
21	E	1583	1507	77.99
21	E	1583	1507	77.99
22	E	1086	1034	2.09
22	E	1086	1034	2.09
23	E	957	911	11.63
23	E	957	911	11.63
24	E	920	876	18.74
24	E	920	876	18.74
25	E	814	774	0.07
25	E	814	774	0.07
26	E	647	616	12.66
26	E	647	616	12.66
27	E	600	571	2.22
27	E	600	571	2.22

Unscaled Zero Point Vibrational Energy (zpe) 23595.6 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 22458.3 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 mPW1PW91/6-31+G**

A	B	C
0.23596	0.23596	0.16551

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

Geometric Data calculated at mPW1PW91/6-31+G**

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	2.165
B3	0.000	1.265	-0.144
B4	1.265	0.000	-0.144
B5	0.000	-1.265	-0.144
B6	-1.265	0.000	-0.144
H7	0.000	2.443	-0.010
H8	2.443	0.000	-0.010
H9	0.000	-2.443	-0.010
H10	-2.443	0.000	-0.010
H11	0.954	0.954	-1.040
H12	0.954	-0.954	-1.040
H13	-0.954	-0.954	-1.040
H14	-0.954	0.954	-1.040

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1830	1.6932	1.6932	1.6932	1.6932	2.6365	2.6365	2.6365	2.6365	2.4309	2.4309	2.4309	2.4309
H2	1.1830		2.6325	2.6325	2.6325	2.6325	3.2709	3.2709	3.2709	3.2709	3.4776	3.4776	3.4776	3.4776
B3	1.6932	2.6325		1.7889	2.5298	1.7889	1.1851	2.7539	3.7099	2.7539	1.3456	2.5764	2.5764	1.3456
B4	1.6932	2.6325	1.7889		1.7889	2.5298	2.7539	1.1851	2.7539	3.7099	1.3456	1.3456	2.5764	2.5764
B5	1.6932	2.6325	2.5298	1.7889		1.7889	3.7099	2.7539	1.1851	2.7539	2.5764	1.3456	1.3456	2.5764
B6	1.6932	2.6325	1.7889	2.5298	1.7889		2.7539	3.7099	2.7539	1.1851	2.5764	2.5764	1.3456	1.3456
H7	2.6365	3.2709	1.1851	2.7539	3.7099	2.7539		3.4543	4.8851	3.4543	2.0460	3.6752	3.6752	2.0460
H8	2.6365	3.2709	2.7539	1.1851	2.7539	3.7099	3.4543		3.4543	4.8851	2.0460	2.0460	3.6752	3.6752
H9	2.6365	3.2709	3.7099	2.7539	1.1851	2.7539	4.8851	3.4543		3.4543	3.6752	2.0460	2.0460	3.6752
H10	2.6365	3.2709	2.7539	3.7099	2.7539	1.1851	3.4543	4.8851	3.4543		3.6752	3.6752	2.0460	2.0460
H11	2.4309	3.4776	1.3456	1.3456	2.5764	2.5764	2.0460	2.0460	3.6752	3.6752		1.9081	2.6984	1.9081
H12	2.4309	3.4776	2.5764	1.3456	1.3456	2.5764	3.6752	2.0460	2.0460	3.6752	1.9081		1.9081	2.6984
H13	2.4309	3.4776	2.5764	2.5764	1.3456	1.3456	3.6752	3.6752	2.0460	2.0460	2.6984	1.9081		1.9081
H14	2.4309	3.4776	1.3456	2.5764	2.5764	1.3456	2.0460	3.6752	3.6752	2.0460	1.9081	2.6984	1.9081

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.113	B1	B3	B6	58.113
B1	B3	H7	131.884	B1	B3	H11	105.684
B1	B3	H14	105.684	B1	B4	B3	58.113
B1	B4	B5	58.113	B1	B4	H11	105.684
B1	B4	H12	105.684	B1	B5	B6	58.113
B1	B5	H9	131.884	B1	B5	H12	105.684
B1	B5	H13	105.684	B1	B6	H10	131.884
B1	B6	H13	105.684	B1	B6	H14	105.684
B2	B1	B3	131.665	B2	B1	B4	131.665
B2	B1	B5	131.665	B2	B1	B6	131.665
B3	B1	B4	63.773	B3	B1	B5	96.670
B3	B1	B6	63.773	B3	B4	B5	90.000
B3	B4	H8	134.638	B3	B4	H11	48.339
B3	B4	H12	109.754	B3	B6	B5	90.000
B3	B6	H10	134.638	B3	B6	H13	109.754
B3	B6	H14	48.339	B3	H11	B4	83.321
B3	H14	B6	83.321	B4	B1	B5	63.773
B4	B1	B6	96.670	B4	B3	B6	90.000
B4	B3	H7	134.638	B4	B3	H11	48.339
B4	B3	H14	109.754	B4	B5	B6	90.000
B4	B5	H9	134.638	B4	B5	H12	48.339
B4	B5	H13	109.754	B4	H12	B5	83.321
B5	B1	B6	63.773	B5	B4	H8	134.638
B5	B4	H11	109.754	B5	B4	H12	48.339
B5	B6	H10	134.638	B5	B6	H13	48.339
B5	B6	H14	109.754	B5	H13	B6	83.321
B6	B3	H7	134.638	B6	B3	H11	109.754
B6	B3	H14	48.339	B6	B5	H9	134.638
B6	B5	H12	109.754	B6	B5	H13	48.339
H7	B3	H11	107.724	H7	B3	H14	107.724
H8	B4	H11	107.724	H8	B4	H12	107.724
H9	B5	H12	107.724	H9	B5	H13	107.724
H10	B6	H13	107.724	H10	B6	H14	107.724

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	B	0.110
2	H	0.022
3	B	-0.161
4	B	-0.161
5	B	-0.161
6	B	-0.161
7	H	0.052
8	H	0.052
9	H	0.052
10	H	0.052
11	H	0.076
12	H	0.076
13	H	0.076
14	H	0.076

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	-2.279	2.279
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.105	0.000	0.000
y	0.000	-36.105	0.000
z	0.000	0.000	-36.152

Traceless
	x	y	z
x	0.023	0.000	0.000
y	0.000	0.023	0.000
z	0.000	0.000	-0.046

Polar
3z²-r²	-0.093
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	10.427	0.000	0.000
y	0.000	10.427	0.000
z	0.000	0.000	8.927

<r²> (average value of r²) Å²

<r²>	99.956
(<r²>)^1/2	9.998

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: mPW1PW91/6-31+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: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)