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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/CO/c1-2/q+1 | BOJPITGAFFYFJK-UHFFFAOYSA-N | [C+]=O |
| State | Conformation |
|---|---|
| 2Σ | C*V |
| 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 | Σ | 2184 | 2214 | 2007Iri:389 | |||||
| ωe | ωexe | ωeye | Be | αe | ZPE | reference |
|---|---|---|---|---|---|---|
| 2214.127 | 15.094 | -0.0117 | 1.976941 | 0.018943 | 1103.358 | 2007Iri:389 |
| A | B | C | reference | comment |
|---|---|---|---|---|
| 1.97705 | 1.97705 | NISTdiatomic |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 8.526668 | amu Å2 | 1.415908E-39 | gm cm2 | |
Point Group C∞v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rCO | 1.115 | 0.000 | 1 | 2 | NISTdiatomic | re | ||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.0000 | 0.0000 | 0.0000 |
| O2 | 0.0000 | 0.0000 | 1.1152 |
| C1 | O2 | |
|---|---|---|
| C1 | 1.1152 | |
| O2 | 1.1152 |
Bond descriptions
| Bond Type | Count |
|---|---|
| C=O | 1 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | O2 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 4 | 2Σ |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 2Σ | C∞v | True | C∞v | 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 | 2Σ | C∞v | True | C∞v | 1 | 1 | |||||
| squib | reference | DOI |
|---|---|---|
| 2007Iri:389 | KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 | 10.1063/1.2436891 |
| NISTdiatomic | NIST Diatomic Spectral Database (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html) | 10.18434/T4T59X |
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