REF: G. Herzberg, "Molecular Spectra and Molecular Structure III. Electronic Spectra and Electronic Structure of Polyatomic Molecules," Van Nostrand, New York, N.Y., 1966.
SYMMETRY PM7
Water
<O-H> <H-O-H> GR=HERZ1966
H 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 0.95700000 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 0.95700000 +0 104.5000000 +1 0.0000000 +0 2 1 0