geometry units angstroms C 0.11931097 -0.66334875 0.00000000 H 1.20599017 -0.87824237 0.00000000 H -0.32267592 -1.15740001 0.89812652 O -0.01716588 0.78143468 0.00000000 H -1.04379735 0.88169812 ...