CCCBDB calculation results Page

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

Energy calculated at CID/cc-pVDZ

	hartrees
Energy at 0K	-129.070368
Energy at 298.15K	-129.080968
HF Energy	-128.588696
Nuclear repulsion energy	134.732074

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 CID/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2799	2586	29.56
2	A₁	2782	2571	24.21
3	A₁	2063	1906	32.33
4	A₁	1207	1115	4.30
5	A₁	1046	966	0.91
6	A₁	841	777	2.76
7	A₁	733	677	0.15
8	A₂	1509	1394	0.00
9	A₂	860	795	0.00
10	B₁	2015	1862	0.00
11	B₁	1075	993	0.00
12	B₁	777	718	0.00
13	B₁	625	577	0.00
14	B₂	2772	2561	0.00
15	B₂	1762	1628	0.00
16	B₂	829	766	0.00
17	B₂	727	671	0.00
18	B₂	484	447	0.00
19	E	2781	2569	124.89
19	E	2781	2569	124.89
20	E	2019	1865	41.10
20	E	2019	1865	41.10
21	E	1616	1493	135.82
21	E	1616	1493	135.82
22	E	1119	1034	10.33
22	E	1119	1034	10.33
23	E	978	904	12.16
23	E	978	904	12.16
24	E	932	861	31.83
24	E	932	861	31.83
25	E	817	755	0.35
25	E	817	755	0.35
26	E	656	606	21.72
26	E	656	606	21.72
27	E	583	539	2.52
27	E	583	539	2.52

Unscaled Zero Point Vibrational Energy (zpe) 23951.8 cm^-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 22131.5 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 CID/cc-pVDZ

A	B	C
0.23090	0.23090	0.16125

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

Geometric Data calculated at CID/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	2.176
B3	0.000	1.284	-0.145
B4	1.284	0.000	-0.145
B5	0.000	-1.284	-0.145
B6	-1.284	0.000	-0.145
H7	0.000	2.467	-0.010
H8	2.467	0.000	-0.010
H9	0.000	-2.467	-0.010
H10	-2.467	0.000	-0.010
H11	0.957	0.957	-1.044
H12	0.957	-0.957	-1.044
H13	-0.957	-0.957	-1.044
H14	-0.957	0.957	-1.044

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1887	1.7121	1.7121	1.7121	1.7121	2.6610	2.6610	2.6610	2.6610	2.4413	2.4413	2.4413	2.4413
H2	1.1887		2.6526	2.6526	2.6526	2.6526	3.2962	3.2962	3.2962	3.2962	3.4933	3.4933	3.4933	3.4933
B3	1.7121	2.6526		1.8161	2.5684	1.8161	1.1905	2.7845	3.7537	2.7845	1.3535	2.5977	2.5977	1.3535
B4	1.7121	2.6526	1.8161		1.8161	2.5684	2.7845	1.1905	2.7845	3.7537	1.3535	1.3535	2.5977	2.5977
B5	1.7121	2.6526	2.5684	1.8161		1.8161	3.7537	2.7845	1.1905	2.7845	2.5977	1.3535	1.3535	2.5977
B6	1.7121	2.6526	1.8161	2.5684	1.8161		2.7845	3.7537	2.7845	1.1905	2.5977	2.5977	1.3535	1.3535
H7	2.6610	3.2962	1.1905	2.7845	3.7537	2.7845		3.4889	4.9341	3.4889	2.0654	3.7028	3.7028	2.0654
H8	2.6610	3.2962	2.7845	1.1905	2.7845	3.7537	3.4889		3.4889	4.9341	2.0654	2.0654	3.7028	3.7028
H9	2.6610	3.2962	3.7537	2.7845	1.1905	2.7845	4.9341	3.4889		3.4889	3.7028	2.0654	2.0654	3.7028
H10	2.6610	3.2962	2.7845	3.7537	2.7845	1.1905	3.4889	4.9341	3.4889		3.7028	3.7028	2.0654	2.0654
H11	2.4413	3.4933	1.3535	1.3535	2.5977	2.5977	2.0654	2.0654	3.7028	3.7028		1.9141	2.7070	1.9141
H12	2.4413	3.4933	2.5977	1.3535	1.3535	2.5977	3.7028	2.0654	2.0654	3.7028	1.9141		1.9141	2.7070
H13	2.4413	3.4933	2.5977	2.5977	1.3535	1.3535	3.7028	3.7028	2.0654	2.0654	2.7070	1.9141		1.9141
H14	2.4413	3.4933	1.3535	2.5977	2.5977	1.3535	2.0654	3.7028	3.7028	2.0654	1.9141	2.7070	1.9141

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.969	B1	B3	B6	57.969
B1	B3	H7	132.084	B1	B3	H11	104.964
B1	B3	H14	104.964	B1	B4	B3	57.969
B1	B4	B5	57.969	B1	B4	H11	104.964
B1	B4	H12	104.964	B1	B5	B6	57.969
B1	B5	H9	132.084	B1	B5	H12	104.964
B1	B5	H13	104.964	B1	B6	H10	132.084
B1	B6	H13	104.964	B1	B6	H14	104.964
B2	B1	B3	131.404	B2	B1	B4	131.404
B2	B1	B5	131.404	B2	B1	B6	131.404
B3	B1	B4	64.061	B3	B1	B5	97.191
B3	B1	B6	64.061	B3	B4	B5	90.000
B3	B4	H8	134.632	B3	B4	H11	47.864
B3	B4	H12	109.214	B3	B6	B5	90.000
B3	B6	H10	134.632	B3	B6	H13	109.214
B3	B6	H14	47.864	B3	H11	B4	84.273
B3	H14	B6	84.273	B4	B1	B5	64.061
B4	B1	B6	97.191	B4	B3	B6	90.000
B4	B3	H7	134.632	B4	B3	H11	47.864
B4	B3	H14	109.214	B4	B5	B6	90.000
B4	B5	H9	134.632	B4	B5	H12	47.864
B4	B5	H13	109.214	B4	H12	B5	84.273
B5	B1	B6	64.061	B5	B4	H8	134.632
B5	B4	H11	109.214	B5	B4	H12	47.864
B5	B6	H10	134.632	B5	B6	H13	47.864
B5	B6	H14	109.214	B5	H13	B6	84.273
B6	B3	H7	134.632	B6	B3	H11	109.214
B6	B3	H14	47.864	B6	B5	H9	134.632
B6	B5	H12	109.214	B6	B5	H13	47.864
H7	B3	H11	108.391	H7	B3	H14	108.391
H8	B4	H11	108.391	H8	B4	H12	108.391
H9	B5	H12	108.391	H9	B5	H13	108.391
H10	B6	H13	108.391	H10	B6	H14	108.391

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: CID/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: CID/cc-pVDZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)