Spectroscopic (infrared, Raman, UV and NMR) analysis, Gaussian hybrid computational investigation (MEP maps/HOMO and LUMO) on cyclohexanone oxime.

In the present analysis, FT-IR/FT-Raman spectra of the cyclohexanone oxime (CHO, C(6)H(11)NO) are recorded. The observed vibrational frequencies are assigned and the computational calculations are carried out by HF and DFT (B3LYP and B3PW91) methods with 6-311++G(d,p) basis set and the corresponding results are tabulated. In order to yield good coherence with observed values, the calculated frequencies are scaled by appropriate scale factors.

Spectroscopic analysis (FT-IR/FT-Raman) and molecular structure investigation on m-fluoronitrobenzene using hybrid computational calculations.

In the present investigation, the FT-IR/FT-Raman spectra of the m-fluoronitrobenzene (m-FNBZ) are recorded. The fundamental frequencies are assigned and the computational calculations are performed by DFT (B3LYP, B3PW91 and MPW1PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results are tabulated. The computed values of frequencies are scaled by using suitable factors.

Spectroscopic (FT-IR, FT-Raman and UV-vis) investigation and frontier molecular orbitals analysis on 3-methyl-2-nitrophenol using hybrid computational calculations.

In the present study, the FT-IR and FT-Raman spectra of 3-methyl-2-nitrophenol (C(7)H(7)O(3)N) (3M2NP) have been recorded in the range of 4000-100 cm(-1). The fundamental modes of vibrational frequencies of 3M2NP are assigned. All the geometrical parameters have been calculated by HF and DFT (LSDA and B3LYP) methods with 6-31G(d,p) and 6-311G(d,p) basis sets.

Vibrational spectra, assignments and normal coordinate calculation of acrylamide.

The infrared spectra, low temperature infrared spectra, polarized infrared spectra and Raman spectra of acrylamide have been recorded and observed frequencies were assigned to various modes of vibrations on the basis of normal coordinate analysis, assuming C(s) point group symmetry. The potential energy distribution associated with normal modes is also reported. The assignment of fundamental vibrations agrees well with the calculated frequencies.

Fourier transform infrared and Raman spectral assignments and analysis of 7-amino-4-trifluoromethylcoumarin.

FTIR and FT-Raman spectra of 7-amino-4-trifluoromethylcoumarin (ATMC) have been recorded in the range 4000-400 and 3500-100 cm(-1), respectively, using Bruker IFS 66 V spectrometer. A detailed vibrational analysis has been carried out and assignments of the observed fundamental bands have been proposed on the basis of peak positions, relative intensities, fundamentals, overtones and combination bands. With hope of providing more and effective information on the fundamental vibrations, a normal co-ordinate analysis has been performed by assuming C(S) point group symmetry.

Fourier transform infrared and Raman spectral investigations of 5-aminoindole.

Fourier transform infrared (FT-IR) and Raman (FT-Raman) spectra of 5-aminoindole has been recorded and analysed. The FT-IR spectrum of the compound was recorded in a BrukerIFS 66 V spectrometer in the range 4000-400 cm(-1) and the FT-Raman spectrum was also recorded in the same instrument in the region 3500-100 cm(-1). Observed frequencies for normal modes are compared with those calculated form normal co-ordinate analysis.