CCCBDB listing of experimental data page 2

Other names
Boron hydride; Decahydrotetraborane; Tetraborane; arachno-tetraborane(10);

INChI	INChIKey	SMILES	IUPAC name
InChI=1S/B4H10/c5-1-3(5)2(7-3)4(1,3,6-1)8-2/h3-4H,1-2H2	WEYOKDYZYYMRSQ-UHFFFAOYSA-N	[BH4]1[BH3]2[BH4][BH3]12	Tetraborane(10)

State	Conformation
¹A₁	C2V

Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)

Property	Value	units	Reference
Hfg(298.15K)	66.11	kJ mol^-1	1998Yu/Bau:807
Hfg(0K)	97.81	kJ mol^-1	1998Yu/Bau:807
Entropy (298.15K)	280.27	J K^-1 mol^-1	1998Yu/Bau:807
Integrated Heat Capacity (0 to 298.15K)	15.49	kJ mol^-1	1998Yu/Bau:807
Heat Capacity (298.15K)	93.17	J K^-1 mol^-1	1998Yu/Bau:807

Information can also be found for this species in the NIST Chemistry Webbook

Vibrational levels (cm^-1) vibrations

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A₁	2570		1971Dah/Tay:2508				1	BH stretch
2	A₁	2570						2	BH₂ str
3	A₁	2475						3	BH₂ str
4	A₁	2095						4	Bridge str
5	A₁	1444						5	Bridge str
6	A₁	1255						6	BH def
7	A₁	1145						7	BH₂ sciss
8	A₁	965						10
9	A₁	908						8	BH₂ rock
10	A₁	827						11
11	A₁	785						9	Bridge def
12	A₁	559						12
13	A₂	2150						13	Bridge str
14	A₂	1308						14	Bridge str
15	A₂	1117						15	BH wag
16	A₂	1023						16	BH₂ wag
17	A₂	868						17	BH₂ twist
18	A₂	737						18	Bridge def
19	A₂	662						19
20	B₁	2570						20	BH stretch
21	B₁	2150						21	Bridge str
22	B₁	1324						22	Bridge str
23	B₁	1196						23	BH def
24	B₁	966						24	BH₂ wag
25	B₁	846						25	BH₂ twist
28	B₂	2570						28	BH₂ str
29	B₂	2475						29	BH₂ str
30	B₂	2150						30	Bridge str
31	B₂	1388						31	Bridge str
32	B₂	1140						33	BH₂ sciss
33	B₂	1064						32	BH wag
34	B₂	898						34	BH₂ rock
35	B₂	472						35	Bridge def
36	B₂	236						36

Calculated vibrational frequencies for B₄H₁₀ (Tetraborane(10)).

Rotational Constants (cm^-1)

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

A	B	C	reference	comment
0.36737	0.20676	0.18656	1981Sim/Bur:533

Calculated rotational constants for B₄H₁₀ (Tetraborane(10)).

Product of moments of inertia
338067.6	amu³Å⁶		1.54800190279575E-114	gm³ cm⁶

Geometric Data
picture of Tetraborane(10)

Point Group C_2v

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rBB	1.705	0.012	1	2			1981Dai/Dow:472
rBB	1.856	0.004	1	3			1981Dai/Dow:472
rBB	2.813	0.010	3	4			1981Dai/Dow:472
rHB	1.315	0.009	1	7			1981Dai/Dow:472
rHB	1.484	0.009	3	7			1981Dai/Dow:472
rHB	1.194	0.007	3	11			1981Dai/Dow:472
rHB	1.221	0.014	1	5			1981Dai/Dow:472
dBBBB	117.4	0.3	3	1	2	4	1981Sim/Bur:533
aHBH	122.7	3.5	11	3	12		1981Dai/Dow:472
aBBH	111.2	3.5	1	2	6		1981Dai/Dow:472
aBBH	115.1	1.8	1	2	10		1981Dai/Dow:472
aBHB	82.8	0.7	1	7	3		1981Dai/Dow:472
aHBH	143.7	3.5	7	3	10		1981Dai/Dow:472
aHBH	108.7	3.3	5	1	7		1981Dai/Dow:472
aHBH	97	1.9	7	1	8		1981Dai/Dow:472
aBBB	54.7	0.6	1	3	2		1981Dai/Dow:472
aBBB	62.7	0.6	2	1	3		1981Dai/Dow:472
dBHBB	170.3	1.6	1	2	10	3	1981Dai/Dow:472

Cartesians

Atom	x (Å)	y (Å)	z (Å)
B1	0.0000	-0.8520	0.0000
B2	0.0000	0.8520	0.0000
B3	1.4060	0.0000	0.8610
B4	-1.4060	0.0000	0.8610
H5	0.0000	-1.2930	-1.1390
H6	0.0000	1.2930	-1.1390
H7	0.9850	-1.4100	0.6690
H8	-0.9850	-1.4100	0.6690
H9	-0.9850	1.4100	0.6690
H10	0.9850	1.4100	0.6690
H11	1.2030	0.0000	2.0370
H12	2.5060	0.0000	0.3960
H13	-1.2030	0.0000	2.0370
H14	-2.5060	0.0000	0.3960

Atom - Atom Distances bond lengths

Distances in Å

	B1	B2	B3	B4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.7040	1.8558	1.8558	1.2214	2.4287	1.3150	1.3150	2.5563	2.5563	2.5145	2.6763	2.5145	2.6763
B2	1.7040		1.8558	1.8558	2.4287	1.2214	2.5563	2.5563	1.3150	1.3150	2.5145	2.6763	2.5145	2.6763
B3	1.8558	1.8558		2.8120	2.7656	2.7656	1.4840	2.7824	2.7824	1.4840	1.1934	1.1942	2.8618	3.9395
B4	1.8558	1.8558	2.8120		2.7656	2.7656	2.7824	1.4840	1.4840	2.7824	2.8618	3.9395	1.1934	1.1942
H5	1.2214	2.4287	2.7656	2.7656		2.5860	2.0622	2.0622	3.3978	3.3978	3.6340	3.2106	3.6340	3.2106
H6	2.4287	1.2214	2.7656	2.7656	2.5860		3.3978	3.3978	2.0622	2.0622	3.6340	3.2106	3.6340	3.2106
H7	1.3150	2.5563	1.4840	2.7824	2.0622	3.3978		1.9700	3.4400	2.8200	1.9766	2.0919	2.9406	3.7749
H8	1.3150	2.5563	2.7824	1.4840	2.0622	3.3978	1.9700		2.8200	3.4400	2.9406	3.7749	1.9766	2.0919
H9	2.5563	1.3150	2.7824	1.4840	3.3978	2.0622	3.4400	2.8200		1.9700	2.9406	3.7749	1.9766	2.0919
H10	2.5563	1.3150	1.4840	2.7824	3.3978	2.0622	2.8200	3.4400	1.9700		1.9766	2.0919	2.9406	3.7749
H11	2.5145	2.5145	1.1934	2.8618	3.6340	3.6340	1.9766	2.9406	2.9406	1.9766		2.0954	2.4060	4.0558
H12	2.6763	2.6763	1.1942	3.9395	3.2106	3.2106	2.0919	3.7749	3.7749	2.0919	2.0954		4.0558	5.0120
H13	2.5145	2.5145	2.8618	1.1934	3.6340	3.6340	2.9406	1.9766	1.9766	2.9406	2.4060	4.0558		2.0954
H14	2.6763	2.6763	3.9395	1.1942	3.2106	3.2106	3.7749	2.0919	2.0919	3.7749	4.0558	5.0120	2.0954

Calculated geometries for B₄H₁₀ (Tetraborane(10)).

Experimental Bond Angles (degrees) from cartesians

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	B3	62.671	B1	B2	B4	62.671
B1	B2	H6	111.165	B1	B2	H9	115.109
B1	B2	H10	115.109	B1	B3	B2	54.658
B1	B3	H7	44.670	B1	B3	H10	99.279
B1	B3	H11	109.166	B1	B3	H12	121.143
B1	B4	B2	54.658	B1	B4	H8	44.670
B1	B4	H9	99.279	B1	B4	H13	109.166
B1	B4	H14	121.143	B1	H7	B3	82.827
B1	H8	B4	82.827	B2	B1	B3	62.671
B2	B1	B4	62.671	B2	B1	H5	111.165
B2	B1	H7	115.109	B2	B1	H8	115.109
B2	B3	H7	99.279	B2	B3	H10	44.670
B2	B3	H11	109.166	B2	B3	H12	121.143
B2	B4	H8	99.279	B2	B4	H9	44.670
B2	B4	H13	109.166	B2	B4	H14	121.143
B2	H9	B4	82.827	B2	H10	B3	82.827
B3	B1	B4	98.509	B3	B1	H5	126.756
B3	B1	H7	52.503	B3	B1	H8	121.755
B3	B2	B4	98.509	B3	B2	H6	126.756
B3	B2	H9	121.755	B3	B2	H10	52.503
B4	B1	H5	126.756	B4	B1	H7	121.755
B4	B1	H8	52.503	B4	B2	H6	126.756
B4	B2	H9	52.503	B4	B2	H10	121.755
H5	B1	H7	108.737	H5	B1	H8	108.737
H6	B2	H9	108.737	H6	B2	H10	108.737
H7	B1	H8	97.019	H7	B3	H10	143.664
H7	B3	H11	94.545	H7	B3	H12	102.177
H8	B4	H9	143.664	H8	B4	H13	94.545
H8	B4	H14	102.177	H9	B2	H10	97.019
H9	B4	H13	94.545	H9	B4	H14	102.177
H10	B3	H11	94.545	H10	B3	H12	102.177
H11	B3	H12	122.709	H13	B4	H14	122.709

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type	Count
B-B	5
H-B	14

Connectivity

Atom 1	Atom 2
B1	B2
B1	B3
B1	B4
B1	H5
B1	H7
B1	H8
B2	B3
B2	B4
B2	H6
B2	H9
B2	H10
B3	H7
B3	H10
B3	H11
B3	H12
B4	H8
B4	H9
B4	H13
B4	H14

Electronic energy levels (cm^-1)

Energy (cm^-1)	Degeneracy	reference	description
0	1		¹A₁

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	reference
10.760	0.040			webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A₁	C_2v	True				0.486	1981Sim/Bur:533	MW μ₀ ±0.002 D	C_2v	1	2

Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for B₄H₁₀ (Tetraborane(10)).
Electric quadrupole moment

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A₁	C_2v	True						C_2v	1	2

Calculated electric quadrupole moments for B₄H₁₀ (Tetraborane(10)).

References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to [email protected].

squib	reference	DOI
1981Dai/Dow:472	CJ Dain, AJ Downs, GS Laurenson, DWH Rankin "The Molecular Structure of Tetraborane(10) in the Gas Phase as determined by a Joint Analysis of Electron-diffraction and Microwave Data"	10.1039/DT9810000472
1981Sim/Bur:533	NPC Simmons, AB Burg, RA Beaudet "Microwave Spectrum, Sturctrue, and Dipole Moment of Tetraborane(10), B4H10" Inorg. Chem. 1981, 20, 533-536	10.1021/ic50216a044
1998Yu/Bau:807	CL Yu, SH Bauer "Thermochemistry of the Boranes" J. Phys. Chem. Ref. Data 27, 807, 1998	10.1063/1.556022
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Got a better number? Please email us at [email protected]

	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: Experimental > One molecule all properties

Atom 1	Atom 2
B1	B2
B1	B3
B1	B4
B1	H5
B1	H7
B1	H8
B2	B3
B2	B4
B2	H6
B2	H9
B2	H10
B3	H7
B3	H10
B3	H11
B3	H12
B4	H8
B4	H9
B4	H13
B4	H14

Browse
Previous	Next

Atom 1	Atom 2
B1	B2
B1	B3
B1	B4
B1	H5
B1	H7
B1	H8
B2	B3
B2	B4
B2	H6
B2	H9
B2	H10
B3	H7
B3	H10
B3	H11
B3	H12
B4	H8
B4	H9
B4	H13
B4	H14

Experimental data for B4H10 (Tetraborane(10))

Experimental data for B₄H₁₀ (Tetraborane(10))

Atom 1	Atom 2
B1	B2
B1	B3
B1	B4
B1	H5
B1	H7
B1	H8
B2	B3
B2	B4
B2	H6
B2	H9
B2	H10
B3	H7
B3	H10
B3	H11
B3	H12
B4	H8
B4	H9
B4	H13
B4	H14