Description
Label a supplied nonnegative frequency magnitude as real or imaginary.
Molecular calculations use explicit energy, time, coordinate, spin and basis-function conventions. Spherical orbital degeneracy differs from Cartesian function count, an orbital-energy gap differs from an excitation energy, and a force-displacement energy term is local. Supplied occupations and reference values do not establish a converged electronic state or chemical interpretation.
Label a supplied nonnegative frequency magnitude as real or imaginary.
When to use this tool
Use Vibrational Frequency Imaginary Token when you already have frequencyWavenumbers, imaginary and need to label a supplied nonnegative frequency magnitude as real or imaginary.
How to use the tool and how it works
- Enter frequencyWavenumbers, imaginary. Use the units and conventions below.
- Run the tool. Correct any format, range, or cross-field input error before interpreting the output.
- Read token. Use the output convention below.
Require frequencyWavenumbers>=0; append i when imaginary=true and cm^-1 in either case.1
| Input field | Meaning and units | Accepted input |
|---|---|---|
| frequencyWavenumbers | Nonnegative supplied magnitude; imaginary=true appends i without deriving a Hessian eigenmode. | Required. Finite number; minimum 0. |
| imaginary | Imaginary | Required. Boolean. |
| Output field | Interpretation | Returned shape |
|---|---|---|
| token | Token | Required. Text; maximum UTF-16 length 8192. |
{
"input": {
"frequencyWavenumbers": 125,
"imaginary": true
},
"output": {
"token": "125i cm^-1"
}
}Limitations and assumptions
- No Hessian, eigenvalue, stationary point, mode, saddle classification or actual frequency is calculated; the imaginary flag is supplied.
- Inputs must satisfy both the field types and the cross-field conditions above. Invalid input causes an error; a successful false flag or documented placeholder is a different result.
- Numeric calculations use binary floating point unless exact decimal-integer arithmetic is explicitly stated. No hidden measurement tolerance or decimal rounding is added; nonfinite or out-of-contract results are rejected. Numeric signed-zero results are exported as zero.
Alternative or Complementary methods
Inspect the full computational method, basis, geometry, reference state and convergence records. Use a complete electronic-structure or dynamics calculation for physical conclusions; local sign, unit and index transformations do not perform that calculation.
References
Similar or alternative tools
- Internal Coordinate Dihedral Period Wrap
Wrap a supplied dihedral to a signed half-open degree interval.
- Hartree Fock Orbital Gap Unit
Convert a supplied virtual-minus-occupied orbital-energy gap to eV.