------------------------------------------------------------------------------ Methyl isocyanide, F.sym from J.L.DUNCAN, J.MOL.SPECTROSC. 76,55(1979) ------------------------------------------------------------------------------ 13 internal coordinates 12 symmetry coordinates Units of force constants are: N/m, 10**(-10)N/rad, 10**(-20)J/rad**2 for stretch, stretch-bend, and bend respectively. U matrix: .57735 .57735 .57735 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .40610 .40610 .40610 -.41040 -.41040 -.41040 .00000 .00000 .00000 .00000 .00000 1.00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 1.00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .81650 -.40825 -.40825 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .81650 -.40825 -.40825 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .81650 -.40825 -.40825 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 1.00000 .00000 .00000 .70711 -.70711 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .70711 -.70711 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .70711 -.70711 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 .00000 1.00000 Force field in symmetry coordinates: 543.80 -9.20 33.70 -6.70 .00 .00 .00 .00 .00 .00 .00 .00 -9.20 66.60 -48.70 -8.90 .00 .00 .00 .00 .00 .00 .00 .00 33.70 -48.70 544.80 -4.90 .00 .00 .00 .00 .00 .00 .00 .00 -6.70 -8.90 -4.90 1667.00 .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 532.60 -14.00 6.50 -18.80 .00 .00 .00 .00 .00 .00 .00 .00 -14.00 56.30 -1.90 -2.40 .00 .00 .00 .00 .00 .00 .00 .00 6.50 -1.90 84.60 -1.90 .00 .00 .00 .00 .00 .00 .00 .00 -18.80 -2.40 -1.90 17.80 .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 532.60 -14.00 6.50 -18.80 .00 .00 .00 .00 .00 .00 .00 .00 -14.00 56.30 -1.90 -2.40 .00 .00 .00 .00 .00 .00 .00 .00 6.50 -1.90 84.60 -1.90 .00 .00 .00 .00 .00 .00 .00 .00 -18.80 -2.40 -1.90 17.80 Force field in internal coordinates: 536.34 3.73 3.73 19.46 -3.87 -11.49 2.51 2.51 6.51 .01 .01 -15.35 .00 3.73 536.34 3.73 19.46 -3.87 2.51 -11.49 2.51 .01 6.51 .01 7.68 -13.29 3.73 3.73 536.34 19.46 -3.87 2.51 2.51 -11.49 .01 .01 6.51 7.68 13.29 19.46 19.46 19.46 544.80 -4.90 -19.78 -19.78 -19.78 19.99 19.99 19.99 .00 .00 -3.87 -3.87 -3.87 -4.90 1667.00 -3.61 -3.61 -3.61 3.65 3.65 3.65 .00 .00 -11.49 2.51 2.51 -19.78 -3.61 48.52 -7.78 -7.78 -12.37 -10.47 -10.47 -1.96 .00 2.51 -11.49 2.51 -19.78 -3.61 -7.78 48.52 -7.78 -10.47 -12.37 -10.47 .98 -1.70 2.51 2.51 -11.49 -19.78 -3.61 -7.78 -7.78 48.52 -10.47 -10.47 -12.37 .98 1.70 6.51 .01 .01 19.99 3.65 -12.37 -10.47 -10.47 67.62 -16.98 -16.98 -1.55 .00 .01 6.51 .01 19.99 3.65 -10.47 -12.37 -10.47 -16.98 67.62 -16.98 .78 -1.34 .01 .01 6.51 19.99 3.65 -10.47 -10.47 -12.37 -16.98 -16.98 67.62 .78 1.34 -15.35 7.68 7.68 .00 .00 -1.96 .98 .98 -1.55 .78 .78 17.80 .00 .00 -13.29 13.29 .00 .00 .00 -1.70 1.70 .00 -1.34 1.34 .00 17.80