CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-128.797697
Energy at 298.15K	-128.807834
HF Energy	-128.486216
Nuclear repulsion energy	132.537769

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2797	2694	63.55
2	A₁	2761	2659	4.48
3	A₁	1888	1819	43.80
4	A₁	1170	1126	14.52
5	A₁	998	961	0.79
6	A₁	791	762	0.30
7	A₁	712	686	4.44
8	A₂	1357	1307	0.00
9	A₂	771	742	0.00
10	B₁	1856	1788	0.00
11	B₁	1038	1000	0.00
12	B₁	745	718	0.00
13	B₁	639	616	0.00
14	B₂	2743	2642	0.00
15	B₂	1619	1559	0.00
16	B₂	776	747	0.00
17	B₂	682	657	0.00
18	B₂	420	404	0.00
19	E	2752	2650	127.73
19	E	2752	2650	127.73
20	E	1853	1785	50.89
20	E	1853	1785	50.89
21	E	1481	1426	151.15
21	E	1481	1426	151.15
22	E	1091	1050	8.10
22	E	1091	1050	8.10
23	E	935	901	13.54
23	E	935	901	13.54
24	E	894	861	25.23
24	E	894	861	25.23
25	E	782	753	0.96
25	E	782	753	0.96
26	E	602	580	32.40
26	E	602	580	32.40
27	E	514	495	16.16
27	E	514	495	16.16

Unscaled Zero Point Vibrational Energy (zpe) 22785.6 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 21944.8 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/LANL2DZ

A	B	C
0.22321	0.22321	0.15536

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	1.003
H2	0.000	0.000	2.183
B3	0.000	1.312	-0.148
B4	1.312	0.000	-0.148
B5	0.000	-1.312	-0.148
B6	-1.312	0.000	-0.148
H7	0.000	2.488	0.001
H8	2.488	0.000	0.001
H9	0.000	-2.488	0.001
H10	-2.488	0.000	0.001
H11	0.984	0.984	-1.058
H12	0.984	-0.984	-1.058
H13	-0.984	-0.984	-1.058
H14	-0.984	0.984	-1.058

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1798	1.7453	1.7453	1.7453	1.7453	2.6820	2.6820	2.6820	2.6820	2.4869	2.4869	2.4869	2.4869
H2	1.1798		2.6749	2.6749	2.6749	2.6749	3.3091	3.3091	3.3091	3.3091	3.5272	3.5272	3.5272	3.5272
B3	1.7453	2.6749		1.8549	2.6232	1.8549	1.1854	2.8161	3.8021	2.8161	1.3796	2.6577	2.6577	1.3796
B4	1.7453	2.6749	1.8549		1.8549	2.6232	2.8161	1.1854	2.8161	3.8021	1.3796	1.3796	2.6577	2.6577
B5	1.7453	2.6749	2.6232	1.8549		1.8549	3.8021	2.8161	1.1854	2.8161	2.6577	1.3796	1.3796	2.6577
B6	1.7453	2.6749	1.8549	2.6232	1.8549		2.8161	3.8021	2.8161	1.1854	2.6577	2.6577	1.3796	1.3796
H7	2.6820	3.3091	1.1854	2.8161	3.8021	2.8161		3.5180	4.9752	3.5180	2.0859	3.7601	3.7601	2.0859
H8	2.6820	3.3091	2.8161	1.1854	2.8161	3.8021	3.5180		3.5180	4.9752	2.0859	2.0859	3.7601	3.7601
H9	2.6820	3.3091	3.8021	2.8161	1.1854	2.8161	4.9752	3.5180		3.5180	3.7601	2.0859	2.0859	3.7601
H10	2.6820	3.3091	2.8161	3.8021	2.8161	1.1854	3.5180	4.9752	3.5180		3.7601	3.7601	2.0859	2.0859
H11	2.4869	3.5272	1.3796	1.3796	2.6577	2.6577	2.0859	2.0859	3.7601	3.7601		1.9671	2.7820	1.9671
H12	2.4869	3.5272	2.6577	1.3796	1.3796	2.6577	3.7601	2.0859	2.0859	3.7601	1.9671		1.9671	2.7820
H13	2.4869	3.5272	2.6577	2.6577	1.3796	1.3796	3.7601	3.7601	2.0859	2.0859	2.7820	1.9671		1.9671
H14	2.4869	3.5272	1.3796	2.6577	2.6577	1.3796	2.0859	3.7601	3.7601	2.0859	1.9671	2.7820	1.9671

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.900	B1	B3	B6	57.900
B1	B3	H7	131.500	B1	B3	H11	104.862
B1	B3	H14	104.862	B1	B4	B3	57.900
B1	B4	B5	57.900	B1	B4	H11	104.862
B1	B4	H12	104.862	B1	B5	B6	57.900
B1	B5	H9	131.500	B1	B5	H12	104.862
B1	B5	H13	104.862	B1	B6	H10	131.500
B1	B6	H13	104.862	B1	B6	H14	104.862
B2	B1	B3	131.279	B2	B1	B4	131.279
B2	B1	B5	131.279	B2	B1	B6	131.279
B3	B1	B4	64.200	B3	B1	B5	97.443
B3	B1	B6	64.200	B3	B4	B5	90.000
B3	B4	H8	134.547	B3	B4	H11	47.757
B3	B4	H12	109.633	B3	B6	B5	90.000
B3	B6	H10	134.547	B3	B6	H13	109.633
B3	B6	H14	47.757	B3	H11	B4	84.485
B3	H14	B6	84.485	B4	B1	B5	64.200
B4	B1	B6	97.443	B4	B3	B6	90.000
B4	B3	H7	134.547	B4	B3	H11	47.757
B4	B3	H14	109.633	B4	B5	B6	90.000
B4	B5	H9	134.547	B4	B5	H12	47.757
B4	B5	H13	109.633	B4	H12	B5	84.485
B5	B1	B6	64.200	B5	B4	H8	134.547
B5	B4	H11	109.633	B5	B4	H12	47.757
B5	B6	H10	134.547	B5	B6	H13	47.757
B5	B6	H14	109.633	B5	H13	B6	84.485
B6	B3	H7	134.547	B6	B3	H11	109.633
B6	B3	H14	47.757	B6	B5	H9	134.547
B6	B5	H12	109.633	B6	B5	H13	47.757
H7	B3	H11	108.592	H7	B3	H14	108.592
H8	B4	H11	108.592	H8	B4	H12	108.592
H9	B5	H12	108.592	H9	B5	H13	108.592
H10	B6	H13	108.592	H10	B6	H14	108.592

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)