CCCBDB calculation results Page

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

Energy calculated at CID/cc-pVTZ

	hartrees
Energy at 0K	-129.183338
Energy at 298.15K	-129.194047
HF Energy	-128.624570
Nuclear repulsion energy	136.417077

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2805	2598	17.94
2	A₁	2788	2583	34.78
3	A₁	2066	1914	22.90
4	A₁	1221	1131	3.49
5	A₁	1053	975	0.75
6	A₁	848	786	2.69
7	A₁	743	688	0.13
8	A₂	1529	1417	0.00
9	A₂	887	822	0.00
10	B₁	2014	1866	0.00
11	B₁	1088	1008	0.00
12	B₁	786	728	0.00
13	B₁	634	587	0.00
14	B₂	2783	2578	0.00
15	B₂	1776	1645	0.00
16	B₂	848	785	0.00
17	B₂	737	683	0.00
18	B₂	494	458	0.00
19	E	2791	2586	120.32
19	E	2791	2586	120.32
20	E	2019	1870	33.78
20	E	2019	1870	33.78
21	E	1631	1511	124.36
21	E	1631	1511	124.36
22	E	1133	1049	9.31
22	E	1133	1049	9.31
23	E	987	915	17.34
23	E	987	915	17.34
24	E	948	879	28.15
24	E	948	879	28.15
25	E	826	765	0.09
25	E	826	765	0.09
26	E	668	618	21.57
26	E	668	618	21.57
27	E	599	555	1.81
27	E	599	555	1.81

Unscaled Zero Point Vibrational Energy (zpe) 24150.4 cm^-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 22375.4 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-pVTZ

A	B	C
0.23667	0.23667	0.16545

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

Geometric Data calculated at CID/cc-pVTZ

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	2.151
B3	0.000	1.268	-0.144
B4	1.268	0.000	-0.144
B5	0.000	-1.268	-0.144
B6	-1.268	0.000	-0.144
H7	0.000	2.435	-0.009
H8	2.435	0.000	-0.009
H9	0.000	-2.435	-0.009
H10	-2.435	0.000	-0.009
H11	0.947	0.947	-1.031
H12	0.947	-0.947	-1.031
H13	-0.947	-0.947	-1.031
H14	-0.947	0.947	-1.031

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1738	1.6921	1.6921	1.6921	1.6921	2.6270	2.6270	2.6270	2.6270	2.4144	2.4144	2.4144	2.4144
H2	1.1738		2.6215	2.6215	2.6215	2.6215	3.2551	3.2551	3.2551	3.2551	3.4529	3.4529	3.4529	3.4529
B3	1.6921	2.6215		1.7926	2.5351	1.7926	1.1749	2.7482	3.7048	2.7482	1.3372	2.5673	2.5673	1.3372
B4	1.6921	2.6215	1.7926		1.7926	2.5351	2.7482	1.1749	2.7482	3.7048	1.3372	1.3372	2.5673	2.5673
B5	1.6921	2.6215	2.5351	1.7926		1.7926	3.7048	2.7482	1.1749	2.7482	2.5673	1.3372	1.3372	2.5673
B6	1.6921	2.6215	1.7926	2.5351	1.7926		2.7482	3.7048	2.7482	1.1749	2.5673	2.5673	1.3372	1.3372
H7	2.6270	3.2551	1.1749	2.7482	3.7048	2.7482		3.4433	4.8695	3.4433	2.0382	3.6579	3.6579	2.0382
H8	2.6270	3.2551	2.7482	1.1749	2.7482	3.7048	3.4433		3.4433	4.8695	2.0382	2.0382	3.6579	3.6579
H9	2.6270	3.2551	3.7048	2.7482	1.1749	2.7482	4.8695	3.4433		3.4433	3.6579	2.0382	2.0382	3.6579
H10	2.6270	3.2551	2.7482	3.7048	2.7482	1.1749	3.4433	4.8695	3.4433		3.6579	3.6579	2.0382	2.0382
H11	2.4144	3.4529	1.3372	1.3372	2.5673	2.5673	2.0382	2.0382	3.6579	3.6579		1.8946	2.6794	1.8946
H12	2.4144	3.4529	2.5673	1.3372	1.3372	2.5673	3.6579	2.0382	2.0382	3.6579	1.8946		1.8946	2.6794
H13	2.4144	3.4529	2.5673	2.5673	1.3372	1.3372	3.6579	3.6579	2.0382	2.0382	2.6794	1.8946		1.8946
H14	2.4144	3.4529	1.3372	2.5673	2.5673	1.3372	2.0382	3.6579	3.6579	2.0382	1.8946	2.6794	1.8946

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.014	B1	B3	B6	58.014
B1	B3	H7	131.952	B1	B3	H11	105.092
B1	B3	H14	105.092	B1	B4	B3	58.014
B1	B4	B5	58.014	B1	B4	H11	105.092
B1	B4	H12	105.092	B1	B5	B6	58.014
B1	B5	H9	131.952	B1	B5	H12	105.092
B1	B5	H13	105.092	B1	B6	H10	131.952
B1	B6	H13	105.092	B1	B6	H14	105.092
B2	B1	B3	131.485	B2	B1	B4	131.485
B2	B1	B5	131.485	B2	B1	B6	131.485
B3	B1	B4	63.972	B3	B1	B5	97.029
B3	B1	B6	63.972	B3	B4	B5	90.000
B3	B4	H8	134.626	B3	B4	H11	47.911
B3	B4	H12	109.365	B3	B6	B5	90.000
B3	B6	H10	134.626	B3	B6	H13	109.365
B3	B6	H14	47.911	B3	H11	B4	84.179
B3	H14	B6	84.179	B4	B1	B5	63.972
B4	B1	B6	97.029	B4	B3	B6	90.000
B4	B3	H7	134.626	B4	B3	H11	47.911
B4	B3	H14	109.365	B4	B5	B6	90.000
B4	B5	H9	134.626	B4	B5	H12	47.911
B4	B5	H13	109.365	B4	H12	B5	84.179
B5	B1	B6	63.972	B5	B4	H8	134.626
B5	B4	H11	109.365	B5	B4	H12	47.911
B5	B6	H10	134.626	B5	B6	H13	47.911
B5	B6	H14	109.365	B5	H13	B6	84.179
B6	B3	H7	134.626	B6	B3	H11	109.365
B6	B3	H14	47.911	B6	B5	H9	134.626
B6	B5	H12	109.365	B6	B5	H13	47.911
H7	B3	H11	108.289	H7	B3	H14	108.289
H8	B4	H11	108.289	H8	B4	H12	108.289
H9	B5	H12	108.289	H9	B5	H13	108.289
H10	B6	H13	108.289	H10	B6	H14	108.289

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: CID/cc-pVTZ

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-pVTZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)