Chemie im Computer

HUWagner u Julia Bek

http://wchem.cup.lmu.de/wvib


Molecular Vibrations

   
Beilstein-A.
Formula
Structure
Name   
Vibrations
CHN HCN
Hydrogen cyanide    4
CHCl3 CHCl3
Chloroform    9
CH2O CH2O
Formaldehyde    6
CH2BrF CH2BrF
 
Bromfluormethane    9
CH2Cl2 CH2Cl2
Dichloro methane    9
CH3Cl CH3Cl
Chlormethane    9
CH4 CH4
Methane    9
CO CO
Carbon monoxide    1
CO2 CO2
Carbon dioxide    4
CCl4 CCl4
Tetrachloro methane    9
C2H2 C2H2
Ethin   Acetylene    7
C2H4 C2H4
Ethene   Ethylene    12
C2H6 C2H6
Ethane    19
H2 H2
Hydrogen    1
H2O H2O
Water    3
H3N NH3
Ammonia    6
Cl2 Cl2
Chlorine    1
F6S SF6
 
Sulfur hexafluoride    15
N2 N2
Nitrogen    1


More molecules will follow.


The vibrations result from quantum chemical calculations using the program package ORCA
The input and output of ORCA is managed using the opensource program Gabedit
The vibration visualisation is produced using the opensource program Jmol
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Hans-Ulrich Wagner , München, den 29. Apr. 2013