CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-311+G(3df,2p)

	hartrees
Energy at 0K	-129.743339
Energy at 298.15K	-129.753832
HF Energy	-129.743339
Nuclear repulsion energy	136.080567

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/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2723	2723	15.90
2	A₁	2710	2710	29.24
3	A₁	2002	2002	21.74
4	A₁	1164	1164	3.30
5	A₁	1008	1008	0.30
6	A₁	813	813	1.91
7	A₁	718	718	0.30
8	A₂	1494	1494	0.00
9	A₂	859	859	0.00
10	B₁	1954	1954	0.00
11	B₁	1034	1034	0.00
12	B₁	769	769	0.00
13	B₁	613	613	0.00
14	B₂	2704	2704	0.00
15	B₂	1738	1738	0.00
16	B₂	814	814	0.00
17	B₂	718	718	0.00
18	B₂	477	477	0.00
19	E	2712	2712	109.33
19	E	2712	2712	109.33
20	E	1957	1957	25.84
20	E	1957	1957	25.84
21	E	1603	1603	78.19
21	E	1603	1603	78.19
22	E	1082	1082	3.72
22	E	1082	1082	3.72
23	E	948	948	12.85
23	E	948	948	12.85
24	E	913	913	18.55
24	E	913	913	18.55
25	E	800	800	0.00
25	E	800	800	0.00
26	E	641	641	12.99
26	E	641	641	12.99
27	E	586	586	2.18
27	E	586	586	2.18

Unscaled Zero Point Vibrational Energy (zpe) 23397.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23397.4 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 TPSSh/6-311+G(3df,2p)

A	B	C
0.23557	0.23557	0.16505

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

Geometric Data calculated at TPSSh/6-311+G(3df,2p)

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.982
H2	0.000	0.000	2.161
B3	0.000	1.268	-0.143
B4	1.268	0.000	-0.143
B5	0.000	-1.268	-0.143
B6	-1.268	0.000	-0.143
H7	0.000	2.441	-0.013
H8	2.441	0.000	-0.013
H9	0.000	-2.441	-0.013
H10	-2.441	0.000	-0.013
H11	0.950	0.950	-1.039
H12	0.950	-0.950	-1.039
H13	-0.950	-0.950	-1.039
H14	-0.950	0.950	-1.039

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1792	1.6955	1.6955	1.6955	1.6955	2.6363	2.6363	2.6363	2.6363	2.4274	2.4274	2.4274	2.4274
H2	1.1792		2.6305	2.6305	2.6305	2.6305	3.2692	3.2692	3.2692	3.2692	3.4713	3.4713	3.4713	3.4713
B3	1.6955	2.6305		1.7935	2.5364	1.7935	1.1802	2.7541	3.7117	2.7541	1.3442	2.5746	2.5746	1.3442
B4	1.6955	2.6305	1.7935		1.7935	2.5364	2.7541	1.1802	2.7541	3.7117	1.3442	1.3442	2.5746	2.5746
B5	1.6955	2.6305	2.5364	1.7935		1.7935	3.7117	2.7541	1.1802	2.7541	2.5746	1.3442	1.3442	2.5746
B6	1.6955	2.6305	1.7935	2.5364	1.7935		2.7541	3.7117	2.7541	1.1802	2.5746	2.5746	1.3442	1.3442
H7	2.6363	3.2692	1.1802	2.7541	3.7117	2.7541		3.4524	4.8824	3.4524	2.0441	3.6687	3.6687	2.0441
H8	2.6363	3.2692	2.7541	1.1802	2.7541	3.7117	3.4524		3.4524	4.8824	2.0441	2.0441	3.6687	3.6687
H9	2.6363	3.2692	3.7117	2.7541	1.1802	2.7541	4.8824	3.4524		3.4524	3.6687	2.0441	2.0441	3.6687
H10	2.6363	3.2692	2.7541	3.7117	2.7541	1.1802	3.4524	4.8824	3.4524		3.6687	3.6687	2.0441	2.0441
H11	2.4274	3.4713	1.3442	1.3442	2.5746	2.5746	2.0441	2.0441	3.6687	3.6687		1.9009	2.6882	1.9009
H12	2.4274	3.4713	2.5746	1.3442	1.3442	2.5746	3.6687	2.0441	2.0441	3.6687	1.9009		1.9009	2.6882
H13	2.4274	3.4713	2.5746	2.5746	1.3442	1.3442	3.6687	3.6687	2.0441	2.0441	2.6882	1.9009		1.9009
H14	2.4274	3.4713	1.3442	2.5746	2.5746	1.3442	2.0441	3.6687	3.6687	2.0441	1.9009	2.6882	1.9009

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.069	B1	B3	B6	58.069
B1	B3	H7	132.085	B1	B3	H11	105.398
B1	B3	H14	105.398	B1	B4	B3	58.069
B1	B4	B5	58.069	B1	B4	H11	105.398
B1	B4	H12	105.398	B1	B5	B6	58.069
B1	B5	H9	132.085	B1	B5	H12	105.398
B1	B5	H13	105.398	B1	B6	H10	132.085
B1	B6	H13	105.398	B1	B6	H14	105.398
B2	B1	B3	131.585	B2	B1	B4	131.585
B2	B1	B5	131.585	B2	B1	B6	131.585
B3	B1	B4	63.862	B3	B1	B5	96.830
B3	B1	B6	63.862	B3	B4	B5	90.000
B3	B4	H8	134.652	B3	B4	H11	48.154
B3	B4	H12	109.439	B3	B6	B5	90.000
B3	B6	H10	134.652	B3	B6	H13	109.439
B3	B6	H14	48.154	B3	H11	B4	83.692
B3	H14	B6	83.692	B4	B1	B5	63.862
B4	B1	B6	96.830	B4	B3	B6	90.000
B4	B3	H7	134.652	B4	B3	H11	48.154
B4	B3	H14	109.439	B4	B5	B6	90.000
B4	B5	H9	134.652	B4	B5	H12	48.154
B4	B5	H13	109.439	B4	H12	B5	83.692
B5	B1	B6	63.862	B5	B4	H8	134.652
B5	B4	H11	109.439	B5	B4	H12	48.154
B5	B6	H10	134.652	B5	B6	H13	48.154
B5	B6	H14	109.439	B5	H13	B6	83.692
B6	B3	H7	134.652	B6	B3	H11	109.439
B6	B3	H14	48.154	B6	B5	H9	134.652
B6	B5	H12	109.439	B6	B5	H13	48.154
H7	B3	H11	107.966	H7	B3	H14	107.966
H8	B4	H11	107.966	H8	B4	H12	107.966
H9	B5	H12	107.966	H9	B5	H13	107.966
H10	B6	H13	107.966	H10	B6	H14	107.966

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	B	-0.262
2	H	0.063
3	B	-0.172
4	B	-0.172
5	B	-0.172
6	B	-0.172
7	H	0.065
8	H	0.065
9	H	0.065
10	H	0.065
11	H	0.157
12	H	0.157
13	H	0.157
14	H	0.157

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	-2.192	2.192
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	10.713	0.000	0.000
y	0.000	10.713	0.000
z	0.000	0.000	9.227

<r²> (average value of r²) Å²

<r²>	99.986
(<r²>)^1/2	9.999

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: TPSSh/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)