CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-129.678871
Energy at 298.15K	-129.689333
HF Energy	-129.678871
Nuclear repulsion energy	135.813046

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2729	2631	22.20
2	A₁	2715	2618	36.09
3	A₁	2008	1936	26.68
4	A₁	1176	1134	6.01
5	A₁	1016	980	0.41
6	A₁	815	786	1.97
7	A₁	714	688	0.58
8	A₂	1445	1393	0.00
9	A₂	857	826	0.00
10	B₁	1961	1891	0.00
11	B₁	1042	1005	0.00
12	B₁	764	737	0.00
13	B₁	631	609	0.00
14	B₂	2709	2612	0.00
15	B₂	1699	1638	0.00
16	B₂	807	778	0.00
17	B₂	712	687	0.00
18	B₂	476	459	0.00
19	E	2717	2620	126.79
19	E	2717	2620	126.79
20	E	1964	1893	30.47
20	E	1964	1893	30.47
21	E	1562	1506	86.29
21	E	1562	1506	86.29
22	E	1096	1057	3.88
22	E	1096	1057	3.88
23	E	949	915	13.40
23	E	949	915	13.40
24	E	919	886	20.38
24	E	919	886	20.38
25	E	799	771	0.06
25	E	799	771	0.06
26	E	634	611	18.61
26	E	634	611	18.61
27	E	586	565	1.76
27	E	586	565	1.76

Unscaled Zero Point Vibrational Energy (zpe) 23363.7 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 22527.3 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 B3LYP/6-31+G**

A	B	C
0.23490	0.23490	0.16399

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.977
H2	0.000	0.000	2.160
B3	0.000	1.272	-0.144
B4	1.272	0.000	-0.144
B5	0.000	-1.272	-0.144
B6	-1.272	0.000	-0.144
H7	0.000	2.447	-0.004
H8	2.447	0.000	-0.004
H9	0.000	-2.447	-0.004
H10	-2.447	0.000	-0.004
H11	0.959	0.959	-1.036
H12	0.959	-0.959	-1.036
H13	-0.959	-0.959	-1.036
H14	-0.959	0.959	-1.036

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1826	1.6957	1.6957	1.6957	1.6957	2.6367	2.6367	2.6367	2.6367	2.4271	2.4271	2.4271	2.4271
H2	1.1826		2.6319	2.6319	2.6319	2.6319	3.2667	3.2667	3.2667	3.2667	3.4713	3.4713	3.4713	3.4713
B3	1.6957	2.6319		1.7987	2.5437	1.7987	1.1838	2.7616	3.7218	2.7616	1.3460	2.5867	2.5867	1.3460
B4	1.6957	2.6319	1.7987		1.7987	2.5437	2.7616	1.1838	2.7616	3.7218	1.3460	1.3460	2.5867	2.5867
B5	1.6957	2.6319	2.5437	1.7987		1.7987	3.7218	2.7616	1.1838	2.7616	2.5867	1.3460	1.3460	2.5867
B6	1.6957	2.6319	1.7987	2.5437	1.7987		2.7616	3.7218	2.7616	1.1838	2.5867	2.5867	1.3460	1.3460
H7	2.6367	3.2667	1.1838	2.7616	3.7218	2.7616		3.4610	4.8946	3.4610	2.0491	3.6861	3.6861	2.0491
H8	2.6367	3.2667	2.7616	1.1838	2.7616	3.7218	3.4610		3.4610	4.8946	2.0491	2.0491	3.6861	3.6861
H9	2.6367	3.2667	3.7218	2.7616	1.1838	2.7616	4.8946	3.4610		3.4610	3.6861	2.0491	2.0491	3.6861
H10	2.6367	3.2667	2.7616	3.7218	2.7616	1.1838	3.4610	4.8946	3.4610		3.6861	3.6861	2.0491	2.0491
H11	2.4271	3.4713	1.3460	1.3460	2.5867	2.5867	2.0491	2.0491	3.6861	3.6861		1.9181	2.7126	1.9181
H12	2.4271	3.4713	2.5867	1.3460	1.3460	2.5867	3.6861	2.0491	2.0491	3.6861	1.9181		1.9181	2.7126
H13	2.4271	3.4713	2.5867	2.5867	1.3460	1.3460	3.6861	3.6861	2.0491	2.0491	2.7126	1.9181		1.9181
H14	2.4271	3.4713	1.3460	2.5867	2.5867	1.3460	2.0491	3.6861	3.6861	2.0491	1.9181	2.7126	1.9181

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.971	B1	B3	B6	57.971
B1	B3	H7	131.781	B1	B3	H11	105.285
B1	B3	H14	105.285	B1	B4	B3	57.971
B1	B4	B5	57.971	B1	B4	H11	105.285
B1	B4	H12	105.285	B1	B5	B6	57.971
B1	B5	H9	131.781	B1	B5	H12	105.285
B1	B5	H13	105.285	B1	B6	H10	131.781
B1	B6	H13	105.285	B1	B6	H14	105.285
B2	B1	B3	131.408	B2	B1	B4	131.408
B2	B1	B5	131.408	B2	B1	B6	131.408
B3	B1	B4	64.057	B3	B1	B5	97.184
B3	B1	B6	64.057	B3	B4	B5	90.000
B3	B4	H8	134.597	B3	B4	H11	48.077
B3	B4	H12	109.846	B3	B6	B5	90.000
B3	B6	H10	134.597	B3	B6	H13	109.846
B3	B6	H14	48.077	B3	H11	B4	83.846
B3	H14	B6	83.846	B4	B1	B5	64.057
B4	B1	B6	97.184	B4	B3	B6	90.000
B4	B3	H7	134.597	B4	B3	H11	48.077
B4	B3	H14	109.846	B4	B5	B6	90.000
B4	B5	H9	134.597	B4	B5	H12	48.077
B4	B5	H13	109.846	B4	H12	B5	83.846
B5	B1	B6	64.057	B5	B4	H8	134.597
B5	B4	H11	109.846	B5	B4	H12	48.077
B5	B6	H10	134.597	B5	B6	H13	48.077
B5	B6	H14	109.846	B5	H13	B6	83.846
B6	B3	H7	134.597	B6	B3	H11	109.846
B6	B3	H14	48.077	B6	B5	H9	134.597
B6	B5	H12	109.846	B6	B5	H13	48.077
H7	B3	H11	108.015	H7	B3	H14	108.015
H8	B4	H11	108.015	H8	B4	H12	108.015
H9	B5	H12	108.015	H9	B5	H13	108.015
H10	B6	H13	108.015	H10	B6	H14	108.015

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	B	0.007
2	H	-0.011
3	B	-0.072
4	B	-0.072
5	B	-0.072
6	B	-0.072
7	H	0.027
8	H	0.027
9	H	0.027
10	H	0.027
11	H	0.046
12	H	0.046
13	H	0.046
14	H	0.046

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	-2.258	2.258
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.509	0.000	0.000
y	0.000	-36.509	0.000
z	0.000	0.000	-36.581

Traceless
	x	y	z
x	0.036	0.000	0.000
y	0.000	0.036	0.000
z	0.000	0.000	-0.072

Polar
3z²-r²	-0.144
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	10.491	0.000	0.000
y	0.000	10.491	0.000
z	0.000	0.000	8.978

<r²> (average value of r²) Å²

<r²>	100.630
(<r²>)^1/2	10.031

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B3LYP/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: B3LYP/6-31+G**

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)