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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Experimental > One molecule all properties |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/CH3BO/c2-1-3/h2H3 | ZJUVLBOEAXFSHP-UHFFFAOYSA-N | [BH3-][C]=[O+] |
State | Conformation |
---|---|
1A1 | C3V |
Property | Value | Uncertainty | units | Reference | Comment |
---|
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 |
A | B | C | reference | comment |
---|---|---|---|---|
0.28878 | 1977Ven/Tay:17-23 |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group C3v
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 |
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 |
B1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.5340 | 2.6690 | 1.2210 | 1.2210 | 1.2210 | |
C2 | 1.5340 | 1.1350 | 2.1764 | 2.1764 | 2.1764 | |
O3 | 2.6690 | 1.1350 | 3.1887 | 3.1887 | 3.1887 | |
H4 | 1.2210 | 2.1764 | 3.1887 | 2.0539 | 2.0539 | |
H5 | 1.2210 | 2.1764 | 3.1887 | 2.0539 | 2.0539 | |
H6 | 1.2210 | 2.1764 | 3.1887 | 2.0539 | 2.0539 |
Experimental Bond Angles (degrees) from cartesians
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
Bond Type | Count |
---|---|
B-C | 1 |
C#O | 1 |
H-B | 3 |
Atom 1 | Atom 2 |
---|---|
B1 | C2 |
B1 | H4 |
B1 | H5 |
B1 | H6 |
C2 | O3 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A1 |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
11.140 | 0.020 | 11.920 | 0.020 | webbook |
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 |
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 |
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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