CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-129.566025
Energy at 298.15K	-129.576498
HF Energy	-129.566025
Nuclear repulsion energy	135.295720

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2767	2650	25.54
2	A₁	2751	2634	27.49
3	A₁	1976	1892	25.74
4	A₁	1192	1142	11.90
5	A₁	1019	976	0.04
6	A₁	808	773	2.42
7	A₁	723	692	1.26
8	A₂	1403	1343	0.00
9	A₂	843	808	0.00
10	B₁	1941	1859	0.00
11	B₁	1046	1002	0.00
12	B₁	767	734	0.00
13	B₁	646	618	0.00
14	B₂	2742	2626	0.00
15	B₂	1669	1598	0.00
16	B₂	808	773	0.00
17	B₂	728	697	0.00
18	B₂	472	452	0.00
19	E	2752	2635	97.00
19	E	2752	2635	97.00
20	E	1939	1857	21.52
20	E	1939	1857	21.52
21	E	1530	1466	79.72
21	E	1530	1466	79.72
22	E	1102	1056	2.25
22	E	1102	1056	2.25
23	E	950	910	6.84
23	E	950	910	6.84
24	E	927	888	22.00
24	E	927	888	22.00
25	E	810	775	0.27
25	E	810	775	0.27
26	E	634	607	22.11
26	E	634	607	22.11
27	E	586	561	2.81
27	E	586	561	2.81

Unscaled Zero Point Vibrational Energy (zpe) 23377.6 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 22388.8 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 B3PW91/6-31G

A	B	C
0.23328	0.23328	0.16276

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.978
H2	0.000	0.000	2.159
B3	0.000	1.277	-0.145
B4	1.277	0.000	-0.145
B5	0.000	-1.277	-0.145
B6	-1.277	0.000	-0.145
H7	0.000	2.450	0.008
H8	2.450	0.000	0.008
H9	0.000	-2.450	0.008
H10	-2.450	0.000	0.008
H11	0.968	0.968	-1.045
H12	0.968	-0.968	-1.045
H13	-0.968	-0.968	-1.045
H14	-0.968	0.968	-1.045

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1811	1.7009	1.7009	1.7009	1.7009	2.6347	2.6347	2.6347	2.6347	2.4426	2.4426	2.4426	2.4426
H2	1.1811		2.6347	2.6347	2.6347	2.6347	3.2600	3.2600	3.2600	3.2600	3.4843	3.4843	3.4843	3.4843
B3	1.7009	2.6347		1.8062	2.5543	1.8062	1.1827	2.7670	3.7301	2.7670	1.3572	2.6051	2.6051	1.3572
B4	1.7009	2.6347	1.8062		1.8062	2.5543	2.7670	1.1827	2.7670	3.7301	1.3572	1.3572	2.6051	2.6051
B5	1.7009	2.6347	2.5543	1.8062		1.8062	3.7301	2.7670	1.1827	2.7670	2.6051	1.3572	1.3572	2.6051
B6	1.7009	2.6347	1.8062	2.5543	1.8062		2.7670	3.7301	2.7670	1.1827	2.6051	2.6051	1.3572	1.3572
H7	2.6347	3.2600	1.1827	2.7670	3.7301	2.7670		3.4645	4.8995	3.4645	2.0597	3.7049	3.7049	2.0597
H8	2.6347	3.2600	2.7670	1.1827	2.7670	3.7301	3.4645		3.4645	4.8995	2.0597	2.0597	3.7049	3.7049
H9	2.6347	3.2600	3.7301	2.7670	1.1827	2.7670	4.8995	3.4645		3.4645	3.7049	2.0597	2.0597	3.7049
H10	2.6347	3.2600	2.7670	3.7301	2.7670	1.1827	3.4645	4.8995	3.4645		3.7049	3.7049	2.0597	2.0597
H11	2.4426	3.4843	1.3572	1.3572	2.6051	2.6051	2.0597	2.0597	3.7049	3.7049		1.9358	2.7376	1.9358
H12	2.4426	3.4843	2.6051	1.3572	1.3572	2.6051	3.7049	2.0597	2.0597	3.7049	1.9358		1.9358	2.7376
H13	2.4426	3.4843	2.6051	2.6051	1.3572	1.3572	3.7049	3.7049	2.0597	2.0597	2.7376	1.9358		1.9358
H14	2.4426	3.4843	1.3572	2.6051	2.6051	1.3572	2.0597	3.7049	3.7049	2.0597	1.9358	2.7376	1.9358

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.931	B1	B3	B6	57.931
B1	B3	H7	131.202	B1	B3	H11	105.470
B1	B3	H14	105.470	B1	B4	B3	57.931
B1	B4	B5	57.931	B1	B4	H11	105.470
B1	B4	H12	105.470	B1	B5	B6	57.931
B1	B5	H9	131.202	B1	B5	H12	105.470
B1	B5	H13	105.470	B1	B6	H10	131.202
B1	B6	H13	105.470	B1	B6	H14	105.470
B2	B1	B3	131.335	B2	B1	B4	131.335
B2	B1	B5	131.335	B2	B1	B6	131.335
B3	B1	B4	64.138	B3	B1	B5	97.330
B3	B1	B6	64.138	B3	B4	B5	90.000
B3	B4	H8	134.517	B3	B4	H11	48.286
B3	B4	H12	110.069	B3	B6	B5	90.000
B3	B6	H10	134.517	B3	B6	H13	110.069
B3	B6	H14	48.286	B3	H11	B4	83.429
B3	H14	B6	83.429	B4	B1	B5	64.138
B4	B1	B6	97.330	B4	B3	B6	90.000
B4	B3	H7	134.517	B4	B3	H11	48.286
B4	B3	H14	110.069	B4	B5	B6	90.000
B4	B5	H9	134.517	B4	B5	H12	48.286
B4	B5	H13	110.069	B4	H12	B5	83.429
B5	B1	B6	64.138	B5	B4	H8	134.517
B5	B4	H11	110.069	B5	B4	H12	48.286
B5	B6	H10	134.517	B5	B6	H13	48.286
B5	B6	H14	110.069	B5	H13	B6	83.429
B6	B3	H7	134.517	B6	B3	H11	110.069
B6	B3	H14	48.286	B6	B5	H9	134.517
B6	B5	H12	110.069	B6	B5	H13	48.286
H7	B3	H11	108.183	H7	B3	H14	108.183
H8	B4	H11	108.183	H8	B4	H12	108.183
H9	B5	H12	108.183	H9	B5	H13	108.183
H10	B6	H13	108.183	H10	B6	H14	108.183

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	B	0.135
2	H	0.027
3	B	-0.191
4	B	-0.191
5	B	-0.191
6	B	-0.191
7	H	0.060
8	H	0.060
9	H	0.060
10	H	0.060
11	H	0.090
12	H	0.090
13	H	0.090
14	H	0.090

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	-2.287	2.287
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.812	0.000	0.000
y	0.000	-35.812	0.000
z	0.000	0.000	-36.292

Traceless
	x	y	z
x	0.240	0.000	0.000
y	0.000	0.240	0.000
z	0.000	0.000	-0.480

Polar
3z²-r²	-0.961
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	9.781	0.000	0.000
y	0.000	9.781	0.000
z	0.000	0.000	8.032

<r²> (average value of r²) Å²

<r²>	100.825
(<r²>)^1/2	10.041

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B3PW91/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	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: B3PW91/6-31G

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)