1 a-08900.dat nh3_0-41.dat null 6 (number of irreps it is always 6) A1' 0.0 A2' 12.0 E' 6.0 A1" 0.0 A2" 12.0 E" 6.0 (symmetry label and corresponding spin statistical weight - do not change) 300.0 -.1000 (temperature and partition function; here, negative means 'calculate') 8900.0 8999.9 2000 (low and high frequency limits and number of points for plotting) gauss ('gauss' or 'doppler' convolution or 'stick' diagram) absorption (type of spectrum - 'absorption' or 'emission') 0.5 (HWHM cm-1 - NOTE HALF width at half max NOT FWHM) 1e-22 (low intensity cut-off cm/mol for absorption, ergs/mol/sr for emission)