ViewMol3D

 

Visualization of the vibrational frequency calculations

ViewMol3D can display displacement vectors from GAMESS/PC-GAMESS and GAUSSIAN 9x OUT-files. Each atom has corresponding vector, which denotes the direction of its moving.

The view of the vectors can be carried out by pressing the '9' key.

The switching between frequencies is made through keys 'q' and 'w'.

Some examples of viewing:

IR vectors of N(CH3)3 molecule IR vectors of TS
IR vectors of N(CH3)3 molecule.
Frequency 1249.45 cm-1
Intensity 15.94350 KM/mole
Calculated by Gaussian98W at MP2/6-31G* level
IR vectors of transition state of reaction of carbonyl oxide with NH2CH3.
Frequency 571.61 I
Intensity 12.13425 DEBYE2/AMU-ANGSTROM2
Calculated by PC GAMESS at MP2/6-31G* level
IR vectors of Bz+Cl system IR vectors of PhMe
IR vectors of C6H5+HCl system.
Frequency 8.2113 cm-1
Intensity 1.6829 KM/mole
Calculated by Gaussian98 at PBE1PBE/6-311+G(d,p) level
IR vectors of Toluene.
Frequency 341.42 cm-1
Intensity 0.38560 KM/mole
Calculated by Gaussian98 at PBE1PBE/6-311+G(d,p) level

 

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