CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G**

	hartrees
Energy at 0K	-129.713884
Energy at 298.15K	-129.724380
HF Energy	-129.713884
Nuclear repulsion energy	135.813172

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 TPSSh/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2752	2639	26.41
2	A₁	2740	2626	23.40
3	A₁	2025	1941	33.49
4	A₁	1184	1135	6.88
5	A₁	1019	977	0.90
6	A₁	819	786	2.64
7	A₁	724	694	0.30
8	A₂	1496	1434	0.00
9	A₂	865	829	0.00
10	B₁	1978	1897	0.00
11	B₁	1047	1004	0.00
12	B₁	778	746	0.00
13	B₁	624	598	0.00
14	B₂	2731	2618	0.00
15	B₂	1743	1671	0.00
16	B₂	814	781	0.00
17	B₂	721	691	0.00
18	B₂	480	461	0.00
19	E	2740	2627	113.41
19	E	2740	2627	113.41
20	E	1980	1898	32.92
20	E	1980	1898	32.92
21	E	1607	1541	77.72
21	E	1607	1541	77.72
22	E	1101	1056	3.79
22	E	1101	1056	3.79
23	E	955	916	13.31
23	E	955	916	13.31
24	E	919	881	16.70
24	E	919	881	16.70
25	E	806	773	0.01
25	E	806	773	0.01
26	E	643	617	12.04
26	E	643	617	12.04
27	E	586	562	2.24
27	E	586	562	2.24

Unscaled Zero Point Vibrational Energy (zpe) 23607.5 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 22632.5 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 TPSSh/6-31G**

A	B	C
0.23458	0.23458	0.16442

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

Geometric Data calculated at TPSSh/6-31G**

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.986
H2	0.000	0.000	2.167
B3	0.000	1.271	-0.144
B4	1.271	0.000	-0.144
B5	0.000	-1.271	-0.144
B6	-1.271	0.000	-0.144
H7	0.000	2.446	-0.016
H8	2.446	0.000	-0.016
H9	0.000	-2.446	-0.016
H10	-2.446	0.000	-0.016
H11	0.952	0.952	-1.040
H12	0.952	-0.952	-1.040
H13	-0.952	-0.952	-1.040
H14	-0.952	0.952	-1.040

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1813	1.6998	1.6998	1.6998	1.6998	2.6435	2.6435	2.6435	2.6435	2.4319	2.4319	2.4319	2.4319
H2	1.1813		2.6368	2.6368	2.6368	2.6368	3.2786	3.2786	3.2786	3.2786	3.4778	3.4778	3.4778	3.4778
B3	1.6998	2.6368		1.7969	2.5412	1.7969	1.1828	2.7597	3.7193	2.7597	1.3457	2.5783	2.5783	1.3457
B4	1.6998	2.6368	1.7969		1.7969	2.5412	2.7597	1.1828	2.7597	3.7193	1.3457	1.3457	2.5783	2.5783
B5	1.6998	2.6368	2.5412	1.7969		1.7969	3.7193	2.7597	1.1828	2.7597	2.5783	1.3457	1.3457	2.5783
B6	1.6998	2.6368	1.7969	2.5412	1.7969		2.7597	3.7193	2.7597	1.1828	2.5783	2.5783	1.3457	1.3457
H7	2.6435	3.2786	1.1828	2.7597	3.7193	2.7597		3.4599	4.8930	3.4599	2.0467	3.6745	3.6745	2.0467
H8	2.6435	3.2786	2.7597	1.1828	2.7597	3.7193	3.4599		3.4599	4.8930	2.0467	2.0467	3.6745	3.6745
H9	2.6435	3.2786	3.7193	2.7597	1.1828	2.7597	4.8930	3.4599		3.4599	3.6745	2.0467	2.0467	3.6745
H10	2.6435	3.2786	2.7597	3.7193	2.7597	1.1828	3.4599	4.8930	3.4599		3.6745	3.6745	2.0467	2.0467
H11	2.4319	3.4778	1.3457	1.3457	2.5783	2.5783	2.0467	2.0467	3.6745	3.6745		1.9033	2.6917	1.9033
H12	2.4319	3.4778	2.5783	1.3457	1.3457	2.5783	3.6745	2.0467	2.0467	3.6745	1.9033		1.9033	2.6917
H13	2.4319	3.4778	2.5783	2.5783	1.3457	1.3457	3.6745	3.6745	2.0467	2.0467	2.6917	1.9033		1.9033
H14	2.4319	3.4778	1.3457	2.5783	2.5783	1.3457	2.0467	3.6745	3.6745	2.0467	1.9033	2.6917	1.9033

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.092	B1	B3	B6	58.092
B1	B3	H7	132.168	B1	B3	H11	105.385
B1	B3	H14	105.385	B1	B4	B3	58.092
B1	B4	B5	58.092	B1	B4	H11	105.385
B1	B4	H12	105.385	B1	B5	B6	58.092
B1	B5	H9	132.168	B1	B5	H12	105.385
B1	B5	H13	105.385	B1	B6	H10	132.168
B1	B6	H13	105.385	B1	B6	H14	105.385
B2	B1	B3	131.626	B2	B1	B4	131.626
B2	B1	B5	131.626	B2	B1	B6	131.626
B3	B1	B4	63.816	B3	B1	B5	96.747
B3	B1	B6	63.816	B3	B4	B5	90.000
B3	B4	H8	134.665	B3	B4	H11	48.113
B3	B4	H12	109.420	B3	B6	B5	90.000
B3	B6	H10	134.665	B3	B6	H13	109.420
B3	B6	H14	48.113	B3	H11	B4	83.773
B3	H14	B6	83.773	B4	B1	B5	63.816
B4	B1	B6	96.747	B4	B3	B6	90.000
B4	B3	H7	134.665	B4	B3	H11	48.113
B4	B3	H14	109.420	B4	B5	B6	90.000
B4	B5	H9	134.665	B4	B5	H12	48.113
B4	B5	H13	109.420	B4	H12	B5	83.773
B5	B1	B6	63.816	B5	B4	H8	134.665
B5	B4	H11	109.420	B5	B4	H12	48.113
B5	B6	H10	134.665	B5	B6	H13	48.113
B5	B6	H14	109.420	B5	H13	B6	83.773
B6	B3	H7	134.665	B6	B3	H11	109.420
B6	B3	H14	48.113	B6	B5	H9	134.665
B6	B5	H12	109.420	B6	B5	H13	48.113
H7	B3	H11	107.916	H7	B3	H14	107.916
H8	B4	H11	107.916	H8	B4	H12	107.916
H9	B5	H12	107.916	H9	B5	H13	107.916
H10	B6	H13	107.916	H10	B6	H14	107.916

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G** Charges (e)

Number	Element	Mulliken
1	B	0.137
2	H	-0.012
3	B	-0.111
4	B	-0.111
5	B	-0.111
6	B	-0.111
7	H	0.021
8	H	0.021
9	H	0.021
10	H	0.021
11	H	0.059
12	H	0.059
13	H	0.059
14	H	0.059

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-2.207	2.207
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.778	0.000	0.000
y	0.000	9.778	0.000
z	0.000	0.000	8.093

<r²> (average value of r²) Å²

<r²>	99.975
(<r²>)^1/2	9.999

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: TPSSh/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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
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All results from a given calculation for B5H9 (pentaborane9)

using model chemistry: TPSSh/6-31G**

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)