WebMO Activities Job Archive using  HTML Export

Resonance:  NNO laughing gas and SCN- thiocyanate ion
Unless otherwise indicated, the model chemistry is HF/6-31G(d).
NNO d d
NNO s t
NNO t s
SCN- d d B3LYP/accurate
SCN- s t  B3LYP/accurate
SCN- t s  B3LYP/accurate

1,2 H Shift  HNC to NCH
HNC reactant
NCH product
HN bondlength scan @ 90ยบ HNC
Transition State Opt
Transition State Freq showing one vibration w/ imag frequency
IRC calculation ten steps in each direction
Diels-Alder reaction butadiene BuDi + ethylene Et

butadiene twist (low energy) Opt + Vib Freq

butadiene planar (TS) Opt + Vib Freq

ethylene Opt + Vib Freq

cyclohexene twist (low energy) Opt + Vib

BuDi + Et TS Optimization

BuDi + Et TS Vibrational Frequencies

BuDi + Et TS Molecular Orbitals

BuDi + Et TS IRC 40 steps in both directions

Diels-Alder reaction methoxybutadiene MeOBuDi + cyanoethylene EtCN
MeOBuDi +  EtCN TS Optimization
MeOBuDi +  EtCN TS Vibrational Frequencies
MeOBuDi +  EtCN TS MOs
MeOBuDi +  EtCN TS IRC 10 steps in both directions

NMR of azulene and naphthalene
The model chemistry is B3LYP/accurate.
azulene Opt + Vib Freq
azulene NMR
naphthalene Opt + Vib Freq
naphthalene NMR
MOs for simple molecules
ethane
ethylene
acetylene