calculating the ir spectrum of water
zmatrix angstroms
  o
  h       1 0.957
  h       1 0.957     2 104.5
end
runtype vibrations
econvergence 0.0000001
gconvergence 0.0001
potential becke
end
a-oxygen (4,4;4,4)
a-hydrogen (3,1;3,1)
a-hydrogen (3,1;3,1)
o-oxygen (7111/411/1*)
o-hydrogen (41/1*)
o-hydrogen (41/1*)
