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Experimental data for BH3CO (Borane carbonyl)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/CH3BO/c2-1-3/h2H3 ZJUVLBOEAXFSHP-UHFFFAOYSA-N [BH3-][C]=[O+]
State Conformation
1A1 C3V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
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
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A1 2380   webbook       BH3 s-str
2 A1 2165   webbook       CO str
3 A1 1073   webbook       BH3 s-deform
4 A1 691   webbook       B-C str
5 E 2444   webbook       BH3 d-str
6 E 1106   webbook       BH3 d-deform
7 E 809   webbook       BH3 rock
8 E 313   webbook       BCO bend

vibrational zero-point energy: 7826.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for BH3CO (Borane carbonyl).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.28878   1977Ven/Tay:17-23

Calculated rotational constants for BH3CO (Borane carbonyl).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Borane carbonyl

Point Group C3v


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rBC 1.534 0.010 1 2 1977Ven/Tay:17-23
rCO 1.135 0.010 2 3 1977Ven/Tay:17-23
rHB 1.221 0.001 1 4 1977Ven/Tay:17-23
aHBC 103.79 0.06 2 1 4 1977Ven/Tay:17-23
aHBH 114.5 0.15 4 1 5 1977Ven/Tay:17-23

Cartesians
Atom x (Å) y (Å) z (Å)
B1 0.0000 0.0000 -1.3492
C2 0.0000 0.0000 0.1848
O3 0.0000 0.0000 1.3198
H4 0.0000 1.1858 -1.6403
H5 1.0269 -0.5929 -1.6403
H6 -1.0269 -0.5929 -1.6403

Atom - Atom Distances bond lengths
Distances in Å
  B1 C2 O3 H4 H5 H6
B1   1.53402.66901.22101.22101.2210
C2 1.5340   1.13502.17642.17642.1764
O3 2.66901.1350   3.18873.18873.1887
H4 1.22102.17643.1887   2.05392.0539
H5 1.22102.17643.18872.0539   2.0539
H6 1.22102.17643.18872.05392.0539  

Calculated geometries for BH3CO (Borane carbonyl).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 C2 O3 180.000 C2 B1 H4 103.790
C2 B1 H5 103.790 C2 B1 H6 103.790
H4 B1 H5 114.505 H4 B1 H6 114.505
H5 B1 H6 114.505

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
B-C 1
C#O 1
H-B 3

Connectivity
Atom 1 Atom 2
B1 C2
B1 H4
B1 H5
B1 H6
C2 O3
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
11.140 0.020 11.920 0.020 webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A1 C3v True     1.698 1.698 1977Ven/Tay:17-23 MW μ0 C3v 1 1
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 BH3CO (Borane carbonyl).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A1 C3v True       C3v 1 1

Calculated electric quadrupole moments for BH3CO (Borane carbonyl).

References
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squib reference DOI
1977Ven/Tay:17-23 AC Venkatachar, RC Taylor, RL Kuczkowski "Microwave spectrum, structure, quadrupole coupling constants and dipole moment of carbon monoxide-borane" J. Mol. Struct. 38, 1977, 17-23 10.1016/0022-2860(77)87074-9
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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