Computational Chemistry Lab Exam

Name: Arsh Mevati Registration no: 23MIP10040

Question 1. Build the water (H2O) molecule and Methane (CH4) by

wxMacMolplt. Export both of the geometries in “xyz”
format.

Answer 1.
a. H2O

b. CH4

Question 2. Optimize the water molecule, and report its energy and
geometry. (Hint: Build the water molecule, then set up
optimization calculation at any any basis and method.
Write file as input. Run this file to Chemcompute.)

Answer 2.
a. Energy:-
Its Electric energy is -75.50277 a.u.
b. Geometry:-

S.no Type x y z
1 O -0.293720 0.023070 -0.236020
2 H -0.223910 0.959140 0.099070
3 H -0.820160 -0.574760 0.396380

Question 3. Calculate the frequency of the optimized geometry of

the water molecule, and report the vibrational frequencies number.
(Hint: Set up the Hessian calculation at optimized geometry for any
basis and method. Write file as input. Run this file to Chemcompute.)

Answer 3.
Question 4. Write down the computational step to construct the
potential energy curve of the water molecule from angle
change from 90 degree to 180 degree. You may take the
angle step-size = 2 degree.