Relative frequencies and equal intensities are used. 1H and 13C NMR spectra can be displayed by clicking the View icon ( ). 1H and 13C shifts are displayed relative to TMS values at the same basis and theory, if available. The peak width is set manually by the Peak Width value.Īfter a NMR calculation, the chemical shifts of each atom are tabulated. Units can be converted between nm and eV. The UV-VIS spectrum can be displayed by clicking the UV-Vis Spectrum view icon ( ). The peak width in the displayed spectrum may be set manually with the Peak Width value.Ĭlicking on a peak in the IR or Raman spectrum will display the normal mode vibration associated with the peak!Īfter an Excited States Calculation, the excited state energies and transition intensities are tabulated. (The unscaled frequency calculated by the computational engine is reported in parentheses.) The Frequency Scale Factor may also be set manually. Thus WebMO automatically applies a Frequency Scale Factor to the computed frequencies for common methods and basis sets from the NIST table of precomputed vibrational scaling factors. The infrared, Raman, or VCD spectrum can be displayed by clicking the Spectrum, Raman, or VCD Spectrum view icon ( ).Įlectronic structure calculations are well-known to systematically over-estimate vibrational frequencies. Clicking on a peak in the spectrum will display the normal mode vibrations or atoms associated with the peak.Įxamples are given below for but-1-en-2-ol.īut-1-en-2-ol Optimized Geometry Displaying Infrared and Raman SpectraĪfter a Vibrational Frequencies calculation, the normal mode frequencies are tabulated along with infrared intensities (and Raman and VCD intensities if available). Displayed IR and NMR spectra are interactive. WebMO can display a variety of molecular spectra, depending on the capabilities of the underlying engine. When a job has completed, from the Job Manager page click either the job name or the View Job icon ( ).
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