Nitropyridin IR unskaliert PBE/DZP

L = NitroPy

gerechnetes Spektrum (PBE/DZP) des Nitropyridin, unskaliert:

Datei:PBE-DZP Nitropyridin IR.pseudo.log

rechte Maustaste/Modell ... zur Auswahl der anzuzeigenden Schwingung

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   <uploadedFileContents>PBE-DZP_Nitropyridin_IR.pseudo.log</uploadedFileContents>
 </jmolApplet>

</jmol> Nitropy asymm Streckschwingung des NO2 bei 1581 Wellenzahlen

$vibrational spectrum
#  mode     symmetry     wave number   IR intensity    selection rules
#                         cm**(-1)        km/mol         IR     RAMAN
    1                        0.00         0.00000        -       -
    2                        0.00         0.00000        -       -
    3                        0.00         0.00000        -       -
    4                        0.00         0.00000        -       -
    5                        0.00         0.00000        -       -
    6                        0.00         0.00000        -       -
    7        a2             66.66         0.00000       NO      YES
    8        b2            165.73         5.94685       YES     YES
    9        b1            243.31         2.97145       YES     YES
   10        a1            374.86         0.14606       YES     YES
   11        a2            375.67         0.00000       NO      YES
   12        b2            455.60         4.06959       YES     YES
   13        b1            515.22         1.26300       YES     YES
   14        b1            653.02         0.74329       YES     YES
   15        a1            673.08        20.32900       YES     YES
   16        b2            696.93        25.00909       YES     YES
   17        b2            735.66        11.82458       YES     YES
   18        a1            846.94        25.19720       YES     YES
   19        b2            849.76        13.37935       YES     YES
   20        a2            863.35         0.00000       NO      YES
   21        b2            963.20         0.66012       YES     YES
   22        a2            972.38         0.00000       NO      YES
   23        a1            979.71        10.55002       YES     YES
   24        a1           1032.98        15.54438       YES     YES
   25        b1           1047.93         1.71872       YES     YES
   26        a1           1102.68        23.78453       YES     YES
   27        a1           1196.36         1.67217       YES     YES
   28        b1           1284.56         4.07138       YES     YES
   29        b1           1322.34         2.84232       YES     YES
   30        a1           1337.33       181.59422       YES     YES
   31        b1           1392.07        21.35625       YES     YES
   32        a1           1455.02         4.93500       YES     YES
   33        a1           1570.00        18.72748       YES     YES
   34        b1           1580.91       166.83323       YES     YES
   35        b1           1623.66        28.55283       YES     YES
   36        b1           3095.07        22.21126       YES     YES
   37        a1           3097.68         3.43948       YES     YES
   38        a1           3159.25         4.97279       YES     YES
   39        b1           3160.47         1.68281       YES     YES

Nitropyridin_PBEDZP_IR_schwingungen-jmolpage

Nitropyridin_PBEDZP_IR_schwingungen.txt

Nitropyridin IR unskaliert PBE/DZP

L = NitroPy

gerechnetes Spektrum (PBE/DZP) des Nitropyridin, unskaliert:

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