CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-129.292027
Energy at 298.15K	-129.302700
HF Energy	-128.599487
Nuclear repulsion energy	136.698780

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 CCSD=FULL/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2783	2621	19.99
2	A₁	2769	2607	11.28
3	A₁	2050	1930	15.57
4	A₁	1217	1146	3.55
5	A₁	1045	984	0.76
6	A₁	850	801	2.34
7	A₁	744	700	0.12
8	A₂	1503	1415	0.00
9	A₂	889	837	0.00
10	B₁	1997	1880	0.00
11	B₁	1066	1003	0.00
12	B₁	796	750	0.00
13	B₁	607	571	0.00
14	B₂	2758	2597	0.00
15	B₂	1738	1637	0.00
16	B₂	833	784	0.00
17	B₂	737	694	0.00
18	B₂	508	478	0.00
19	E	2767	2606	79.37
19	E	2767	2606	79.37
20	E	2003	1886	25.03
20	E	2003	1886	25.03
21	E	1596	1503	95.52
21	E	1596	1503	95.52
22	E	1124	1058	4.60
22	E	1124	1058	4.60
23	E	978	921	10.13
23	E	978	921	10.13
24	E	937	882	25.60
24	E	937	882	25.60
25	E	836	787	0.33
25	E	836	787	0.33
26	E	669	630	17.48
26	E	669	630	17.48
27	E	606	571	1.29
27	E	606	571	1.29

Unscaled Zero Point Vibrational Energy (zpe) 23959.9 cm^-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 22560.7 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 CCSD=FULL/6-31G(2df,p)

A	B	C
0.23782	0.23782	0.16664

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

Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.976
H2	0.000	0.000	2.152
B3	0.000	1.262	-0.140
B4	1.262	0.000	-0.140
B5	0.000	-1.262	-0.140
B6	-1.262	0.000	-0.140
H7	0.000	2.435	-0.017
H8	2.435	0.000	-0.017
H9	0.000	-2.435	-0.017
H10	-2.435	0.000	-0.017
H11	0.939	0.939	-1.041
H12	0.939	-0.939	-1.041
H13	-0.939	-0.939	-1.041
H14	-0.939	0.939	-1.041

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1759	1.6853	1.6853	1.6853	1.6853	2.6294	2.6294	2.6294	2.6294	2.4151	2.4151	2.4151	2.4151
H2	1.1759		2.6171	2.6171	2.6171	2.6171	3.2608	3.2608	3.2608	3.2608	3.4584	3.4584	3.4584	3.4584
B3	1.6853	2.6171		1.7850	2.5244	1.7850	1.1788	2.7451	3.6988	2.7451	1.3406	2.5568	2.5568	1.3406
B4	1.6853	2.6171	1.7850		1.7850	2.5244	2.7451	1.1788	2.7451	3.6988	1.3406	1.3406	2.5568	2.5568
B5	1.6853	2.6171	2.5244	1.7850		1.7850	3.6988	2.7451	1.1788	2.7451	2.5568	1.3406	1.3406	2.5568
B6	1.6853	2.6171	1.7850	2.5244	1.7850		2.7451	3.6988	2.7451	1.1788	2.5568	2.5568	1.3406	1.3406
H7	2.6294	3.2608	1.1788	2.7451	3.6988	2.7451		3.4430	4.8691	3.4430	2.0414	3.6483	3.6483	2.0414
H8	2.6294	3.2608	2.7451	1.1788	2.7451	3.6988	3.4430		3.4430	4.8691	2.0414	2.0414	3.6483	3.6483
H9	2.6294	3.2608	3.6988	2.7451	1.1788	2.7451	4.8691	3.4430		3.4430	3.6483	2.0414	2.0414	3.6483
H10	2.6294	3.2608	2.7451	3.6988	2.7451	1.1788	3.4430	4.8691	3.4430		3.6483	3.6483	2.0414	2.0414
H11	2.4151	3.4584	1.3406	1.3406	2.5568	2.5568	2.0414	2.0414	3.6483	3.6483		1.8777	2.6554	1.8777
H12	2.4151	3.4584	2.5568	1.3406	1.3406	2.5568	3.6483	2.0414	2.0414	3.6483	1.8777		1.8777	2.6554
H13	2.4151	3.4584	2.5568	2.5568	1.3406	1.3406	3.6483	3.6483	2.0414	2.0414	2.6554	1.8777		1.8777
H14	2.4151	3.4584	1.3406	2.5568	2.5568	1.3406	2.0414	3.6483	3.6483	2.0414	1.8777	2.6554	1.8777

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.021	B1	B3	B6	58.021
B1	B3	H7	132.499	B1	B3	H11	105.339
B1	B3	H14	105.339	B1	B4	B3	58.021
B1	B4	B5	58.021	B1	B4	H11	105.339
B1	B4	H12	105.339	B1	B5	B6	58.021
B1	B5	H9	132.499	B1	B5	H12	105.339
B1	B5	H13	105.339	B1	B6	H10	132.499
B1	B6	H13	105.339	B1	B6	H14	105.339
B2	B1	B3	131.499	B2	B1	B4	131.499
B2	B1	B5	131.499	B2	B1	B6	131.499
B3	B1	B4	63.957	B3	B1	B5	97.003
B3	B1	B6	63.957	B3	B4	B5	90.000
B3	B4	H8	134.687	B3	B4	H11	48.261
B3	B4	H12	108.941	B3	B6	B5	90.000
B3	B6	H10	134.687	B3	B6	H13	108.941
B3	B6	H14	48.261	B3	H11	B4	83.478
B3	H14	B6	83.478	B4	B1	B5	63.957
B4	B1	B6	97.003	B4	B3	B6	90.000
B4	B3	H7	134.687	B4	B3	H11	48.261
B4	B3	H14	108.941	B4	B5	B6	90.000
B4	B5	H9	134.687	B4	B5	H12	48.261
B4	B5	H13	108.941	B4	H12	B5	83.478
B5	B1	B6	63.957	B5	B4	H8	134.687
B5	B4	H11	108.941	B5	B4	H12	48.261
B5	B6	H10	134.687	B5	B6	H13	48.261
B5	B6	H14	108.941	B5	H13	B6	83.478
B6	B3	H7	134.687	B6	B3	H11	108.941
B6	B3	H14	48.261	B6	B5	H9	134.687
B6	B5	H12	108.941	B6	B5	H13	48.261
H7	B3	H11	108.069	H7	B3	H14	108.069
H8	B4	H11	108.069	H8	B4	H12	108.069
H9	B5	H12	108.069	H9	B5	H13	108.069
H10	B6	H13	108.069	H10	B6	H14	108.069

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: CCSD=FULL/6-31G(2df,p)

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: CCSD=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)