CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-19.020569
Energy at 298.15K	-19.031054
HF Energy	-18.593510
Nuclear repulsion energy	66.465083

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 MP2/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2776	2636	19.88
2	A₁	2757	2617	36.95
3	A₁	2010	1908	35.96
4	A₁	1196	1135	5.85
5	A₁	1050	997	0.00
6	A₁	830	788	0.88
7	A₁	728	691	2.35
8	A₂	1501	1425	0.00
9	A₂	859	816	0.00
10	B₁	1982	1882	0.00
11	B₁	1057	1003	0.00
12	B₁	795	755	0.00
13	B₁	639	607	0.00
14	B₂	2752	2612	0.00
15	B₂	1735	1647	0.00
16	B₂	791	751	0.00
17	B₂	720	684	0.00
18	B₂	487	463	0.00
19	E	2761	2621	135.14
19	E	2761	2621	135.14
20	E	1979	1879	50.71
20	E	1979	1879	50.71
21	E	1599	1518	140.15
21	E	1599	1518	140.15
22	E	1105	1049	4.29
22	E	1105	1049	4.29
23	E	974	924	20.32
23	E	974	924	20.32
24	E	915	869	16.54
24	E	915	869	16.54
25	E	817	775	0.69
25	E	817	775	0.69
26	E	645	612	11.32
26	E	645	612	11.32
27	E	572	543	7.45
27	E	572	543	7.45

Unscaled Zero Point Vibrational Energy (zpe) 23698.4 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 22499.3 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 MP2/CEP-31G*

A	B	C
0.22921	0.22921	0.16060

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.998
H2	0.000	0.000	2.188
B3	0.000	1.287	-0.147
B4	1.287	0.000	-0.147
B5	0.000	-1.287	-0.147
B6	-1.287	0.000	-0.147
H7	0.000	2.469	-0.014
H8	2.469	0.000	-0.014
H9	0.000	-2.469	-0.014
H10	-2.469	0.000	-0.014
H11	0.963	0.963	-1.047
H12	0.963	-0.963	-1.047
H13	-0.963	-0.963	-1.047
H14	-0.963	0.963	-1.047

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1897	1.7223	1.7223	1.7223	1.7223	2.6684	2.6684	2.6684	2.6684	2.4569	2.4569	2.4569	2.4569
H2	1.1897		2.6657	2.6657	2.6657	2.6657	3.3081	3.3081	3.3081	3.3081	3.5097	3.5097	3.5097	3.5097
B3	1.7223	2.6657		1.8197	2.5735	1.8197	1.1898	2.7875	3.7582	2.7875	1.3573	2.6073	2.6073	1.3573
B4	1.7223	2.6657	1.8197		1.8197	2.5735	2.7875	1.1898	2.7875	3.7582	1.3573	1.3573	2.6073	2.6073
B5	1.7223	2.6657	2.5735	1.8197		1.8197	3.7582	2.7875	1.1898	2.7875	2.6073	1.3573	1.3573	2.6073
B6	1.7223	2.6657	1.8197	2.5735	1.8197		2.7875	3.7582	2.7875	1.1898	2.6073	2.6073	1.3573	1.3573
H7	2.6684	3.3081	1.1898	2.7875	3.7582	2.7875		3.4919	4.9382	3.4919	2.0648	3.7112	3.7112	2.0648
H8	2.6684	3.3081	2.7875	1.1898	2.7875	3.7582	3.4919		3.4919	4.9382	2.0648	2.0648	3.7112	3.7112
H9	2.6684	3.3081	3.7582	2.7875	1.1898	2.7875	4.9382	3.4919		3.4919	3.7112	2.0648	2.0648	3.7112
H10	2.6684	3.3081	2.7875	3.7582	2.7875	1.1898	3.4919	4.9382	3.4919		3.7112	3.7112	2.0648	2.0648
H11	2.4569	3.5097	1.3573	1.3573	2.6073	2.6073	2.0648	2.0648	3.7112	3.7112		1.9256	2.7233	1.9256
H12	2.4569	3.5097	2.6073	1.3573	1.3573	2.6073	3.7112	2.0648	2.0648	3.7112	1.9256		1.9256	2.7233
H13	2.4569	3.5097	2.6073	2.6073	1.3573	1.3573	3.7112	3.7112	2.0648	2.0648	2.7233	1.9256		1.9256
H14	2.4569	3.5097	1.3573	2.6073	2.6073	1.3573	2.0648	3.7112	3.7112	2.0648	1.9256	2.7233	1.9256

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.111	B1	B3	B6	58.111
B1	B3	H7	131.919	B1	B3	H11	105.222
B1	B3	H14	105.222	B1	B4	B3	58.111
B1	B4	B5	58.111	B1	B4	H11	105.222
B1	B4	H12	105.222	B1	B5	B6	58.111
B1	B5	H9	131.919	B1	B5	H12	105.222
B1	B5	H13	105.222	B1	B6	H10	131.919
B1	B6	H13	105.222	B1	B6	H14	105.222
B2	B1	B3	131.660	B2	B1	B4	131.660
B2	B1	B5	131.660	B2	B1	B6	131.660
B3	B1	B4	63.778	B3	B1	B5	96.679
B3	B1	B6	63.778	B3	B4	B5	90.000
B3	B4	H8	134.642	B3	B4	H11	47.907
B3	B4	H12	109.442	B3	B6	B5	90.000
B3	B6	H10	134.642	B3	B6	H13	109.442
B3	B6	H14	47.907	B3	H11	B4	84.187
B3	H14	B6	84.187	B4	B1	B5	63.778
B4	B1	B6	96.679	B4	B3	B6	90.000
B4	B3	H7	134.642	B4	B3	H11	47.907
B4	B3	H14	109.442	B4	B5	B6	90.000
B4	B5	H9	134.642	B4	B5	H12	47.907
B4	B5	H13	109.442	B4	H12	B5	84.187
B5	B1	B6	63.778	B5	B4	H8	134.642
B5	B4	H11	109.442	B5	B4	H12	47.907
B5	B6	H10	134.642	B5	B6	H13	47.907
B5	B6	H14	109.442	B5	H13	B6	84.187
B6	B3	H7	134.642	B6	B3	H11	109.442
B6	B3	H14	47.907	B6	B5	H9	134.642
B6	B5	H12	109.442	B6	B5	H13	47.907
H7	B3	H11	108.138	H7	B3	H14	108.138
H8	B4	H11	108.138	H8	B4	H12	108.138
H9	B5	H12	108.138	H9	B5	H13	108.138
H10	B6	H13	108.138	H10	B6	H14	108.138

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: MP2/CEP-31G*

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: MP2/CEP-31G*

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)