CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-129.475198
Energy at 298.15K	-129.485663
HF Energy	-129.475198
Nuclear repulsion energy	135.350685

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 PBE1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2729	2624	30.57
2	A₁	2714	2609	10.20
3	A₁	2031	1953	15.94
4	A₁	1131	1088	4.69
5	A₁	997	958	0.62
6	A₁	816	785	1.85
7	A₁	708	681	0.56
8	A₂	1484	1427	0.00
9	A₂	855	822	0.00
10	B₁	1994	1918	0.00
11	B₁	1002	963	0.00
12	B₁	780	750	0.00
13	B₁	614	590	0.00
14	B₂	2701	2597	0.00
15	B₂	1695	1630	0.00
16	B₂	796	766	0.00
17	B₂	724	696	0.00
18	B₂	486	467	0.00
19	E	2710	2606	102.34
19	E	2710	2606	102.34
20	E	1992	1915	20.49
20	E	1992	1915	20.49
21	E	1565	1505	73.67
21	E	1565	1505	73.67
22	E	1045	1004	1.07
22	E	1045	1004	1.07
23	E	947	910	5.40
23	E	947	910	5.40
24	E	901	866	21.68
24	E	901	866	21.68
25	E	803	773	0.14
25	E	803	773	0.14
26	E	639	614	10.52
26	E	639	614	10.52
27	E	589	566	2.38
27	E	589	566	2.38

Unscaled Zero Point Vibrational Energy (zpe) 23317.0 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 22419.3 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 PBE1PBE/cc-pVDZ

A	B	C
0.23337	0.23337	0.16383

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.987
H2	0.000	0.000	2.180
B3	0.000	1.271	-0.143
B4	1.271	0.000	-0.143
B5	0.000	-1.271	-0.143
B6	-1.271	0.000	-0.143
H7	0.000	2.460	-0.012
H8	2.460	0.000	-0.012
H9	0.000	-2.460	-0.012
H10	-2.460	0.000	-0.012
H11	0.955	0.955	-1.054
H12	0.955	-0.955	-1.054
H13	-0.955	-0.955	-1.054
H14	-0.955	0.955	-1.054

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1930	1.7003	1.7003	1.7003	1.7003	2.6546	2.6546	2.6546	2.6546	2.4477	2.4477	2.4477	2.4477
H2	1.1930		2.6474	2.6474	2.6474	2.6474	3.2944	3.2944	3.2944	3.2944	3.5048	3.5048	3.5048	3.5048
B3	1.7003	2.6474		1.7976	2.5422	1.7976	1.1957	2.7717	3.7330	2.7717	1.3578	2.5887	2.5887	1.3578
B4	1.7003	2.6474	1.7976		1.7976	2.5422	2.7717	1.1957	2.7717	3.7330	1.3578	1.3578	2.5887	2.5887
B5	1.7003	2.6474	2.5422	1.7976		1.7976	3.7330	2.7717	1.1957	2.7717	2.5887	1.3578	1.3578	2.5887
B6	1.7003	2.6474	1.7976	2.5422	1.7976		2.7717	3.7330	2.7717	1.1957	2.5887	2.5887	1.3578	1.3578
H7	2.6546	3.2944	1.1957	2.7717	3.7330	2.7717		3.4784	4.9192	3.4784	2.0643	3.6962	3.6962	2.0643
H8	2.6546	3.2944	2.7717	1.1957	2.7717	3.7330	3.4784		3.4784	4.9192	2.0643	2.0643	3.6962	3.6962
H9	2.6546	3.2944	3.7330	2.7717	1.1957	2.7717	4.9192	3.4784		3.4784	3.6962	2.0643	2.0643	3.6962
H10	2.6546	3.2944	2.7717	3.7330	2.7717	1.1957	3.4784	4.9192	3.4784		3.6962	3.6962	2.0643	2.0643
H11	2.4477	3.5048	1.3578	1.3578	2.5887	2.5887	2.0643	2.0643	3.6962	3.6962		1.9110	2.7025	1.9110
H12	2.4477	3.5048	2.5887	1.3578	1.3578	2.5887	3.6962	2.0643	2.0643	3.6962	1.9110		1.9110	2.7025
H13	2.4477	3.5048	2.5887	2.5887	1.3578	1.3578	3.6962	3.6962	2.0643	2.0643	2.7025	1.9110		1.9110
H14	2.4477	3.5048	1.3578	2.5887	2.5887	1.3578	2.0643	3.6962	3.6962	2.0643	1.9110	2.7025	1.9110

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.088	B1	B3	B6	58.088
B1	B3	H7	132.108	B1	B3	H11	105.792
B1	B3	H14	105.792	B1	B4	B3	58.088
B1	B4	B5	58.088	B1	B4	H11	105.792
B1	B4	H12	105.792	B1	B5	B6	58.088
B1	B5	H9	132.108	B1	B5	H12	105.792
B1	B5	H13	105.792	B1	B6	H10	132.108
B1	B6	H13	105.792	B1	B6	H14	105.792
B2	B1	B3	131.620	B2	B1	B4	131.620
B2	B1	B5	131.620	B2	B1	B6	131.620
B3	B1	B4	63.824	B3	B1	B5	96.761
B3	B1	B6	63.824	B3	B4	B5	90.000
B3	B4	H8	134.658	B3	B4	H11	48.550
B3	B4	H12	109.466	B3	B6	B5	90.000
B3	B6	H10	134.658	B3	B6	H13	109.466
B3	B6	H14	48.550	B3	H11	B4	82.900
B3	H14	B6	82.900	B4	B1	B5	63.824
B4	B1	B6	96.761	B4	B3	B6	90.000
B4	B3	H7	134.658	B4	B3	H11	48.550
B4	B3	H14	109.466	B4	B5	B6	90.000
B4	B5	H9	134.658	B4	B5	H12	48.550
B4	B5	H13	109.466	B4	H12	B5	82.900
B5	B1	B6	63.824	B5	B4	H8	134.658
B5	B4	H11	109.466	B5	B4	H12	48.550
B5	B6	H10	134.658	B5	B6	H13	48.550
B5	B6	H14	109.466	B5	H13	B6	82.900
B6	B3	H7	134.658	B6	B3	H11	109.466
B6	B3	H14	48.550	B6	B5	H9	134.658
B6	B5	H12	109.466	B6	B5	H13	48.550
H7	B3	H11	107.722	H7	B3	H14	107.722
H8	B4	H11	107.722	H8	B4	H12	107.722
H9	B5	H12	107.722	H9	B5	H13	107.722
H10	B6	H13	107.722	H10	B6	H14	107.722

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	B	-0.048
2	H	-0.014
3	B	-0.142
4	B	-0.142
5	B	-0.142
6	B	-0.142
7	H	0.052
8	H	0.052
9	H	0.052
10	H	0.052
11	H	0.105
12	H	0.105
13	H	0.105
14	H	0.105

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	-2.326	2.326
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.056	0.000	0.000
y	0.000	-36.056	0.000
z	0.000	0.000	-35.770

Traceless
	x	y	z
x	-0.143	0.000	0.000
y	0.000	-0.143	0.000
z	0.000	0.000	0.286

Polar
3z²-r²	0.572
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	10.479	0.000	0.000
y	0.000	10.479	0.000
z	0.000	0.000	8.863

<r²> (average value of r²) Å²

<r²>	100.747
(<r²>)^1/2	10.037

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: PBE1PBE/cc-pVDZ

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: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)