WebMO Basis set 1

(4/16/20, bes)

Exercise 4: Exploring the Effect of Theory and Basis Sets

Using WebMO/Gaussian please complete the following table by optimizing the geometry based the stated level of theory and basis set:

Methane HF Level of theory

Basis Set	C-H bond length
Minimum: STO-3G
Basic: 3-21G
Routine: 6-31G(d)
Accurate: 6-311+G(2d,p)

Methane Routine: 6-31G Basis Set

Theory	C-H bond length
HF
Moller-Plesset 2
B3LYP

See the reported experimental C-H bond length here.

Please email the completed tables Friday 10 am...if you need more time, just ask.