Cyanopyridin IR unskaliert PBE/DZP: Unterschied zwischen den Versionen
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K (Die Seite wurde neu angelegt: „zurück: CyanoPorph • Ligand IR-Spektren {{:CyanoPorph • Ligand IR-Spektren}} ==== gerechnetes Spektrum (PBE/DZP) des Cyanopyridin, unskaliert: ==== [[D…“) |
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zurück: [[ | zurück: [[NiPorph • cnpy IR-Spektren]] | ||
{{: | {{:NiPorph • cnpy IR-Spektren}} | ||
==== gerechnetes Spektrum (PBE/DZP) des Cyanopyridin, unskaliert: ==== | ==== gerechnetes Spektrum (PBE/DZP) des Cyanopyridin, unskaliert: ==== | ||
| Zeile 6: | Zeile 6: | ||
[[Datei:PBE-DZP_Cyanopyridin_IR.pseudo.log]] | [[Datei:PBE-DZP_Cyanopyridin_IR.pseudo.log]] | ||
[[Datei: | [[Datei:Cyanopyridin_IR_mit_CN_Bande.png | 800px]] | ||
{{:Cyanopyridin_PBEDZP_IR_schwingungen-jmolpage}} | |||
{{:Cyanopyridin_PBEDZP_IR_schwingungen.txt}} | |||
[[ | [[Cyanopyridin_PBEDZP_IR_schwingungen-jmolpage]] | ||
[[Cyanopyridin_PBEDZP_IR_schwingungen.txt]] | |||
Aktuelle Version vom 3. Februar 2010, 14:04 Uhr
zurück: NiPorph • cnpy IR-Spektren
L = CyanoPy
- Cyanopyridin IR unskaliert PBE/DZP
- Cyanopyridin IR skaliert PBE/DZP + Experiment
- Cyanopyridin IR experimentell
- Dicyanopyridin • NiPorph Komplex - IR unskaliert PBE/DZP
- Dicyanopyridin • NiPorph Komplex - IR skaliert PBE/DZP + Experiment
- Dicyanopyridin • NiPorph Komplex - IR experimentell
gerechnetes Spektrum (PBE/DZP) des Cyanopyridin, unskaliert:
Datei:PBE-DZP Cyanopyridin IR.pseudo.log
rechte Maustaste/Modell ... zur Auswahl der anzuzeigenden Schwingung
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</script> <uploadedFileContents>PBE-DZP_Cyanopyridin_IR.pseudo.log</uploadedFileContents> </jmolApplet>
</jmol> CN-Streckschwingung bei 2267 cm-1
$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 b2 141.18 6.60515 YES YES
8 b1 160.55 5.54515 YES YES
9 a2 359.73 0.00000 NO YES
10 b2 377.49 0.94464 YES YES
11 a1 445.26 0.95073 YES YES
12 b1 548.08 0.03307 YES YES
13 b2 574.11 18.64867 YES YES
14 b1 665.19 0.22903 YES YES
15 b2 736.12 0.48694 YES YES
16 a1 762.61 13.75492 YES YES
17 b2 816.03 26.79557 YES YES
18 a2 862.11 0.00000 NO YES
19 b2 955.72 0.17494 YES YES
20 a2 970.18 0.00000 NO YES
21 a1 979.30 3.02486 YES YES
22 a1 1057.02 2.48588 YES YES
23 b1 1073.47 0.09989 YES YES
24 a1 1191.65 0.12802 YES YES
25 a1 1213.47 4.63922 YES YES
26 b1 1285.84 0.02203 YES YES
27 b1 1309.55 0.77315 YES YES
28 b1 1396.63 18.86354 YES YES
29 a1 1467.31 3.06558 YES YES
30 b1 1549.21 18.34363 YES YES
31 a1 1588.84 23.85518 YES YES
32 a1 2267.12 4.14518 YES YES
33 b1 3089.84 21.34612 YES YES
34 a1 3092.57 4.88828 YES YES
35 a1 3141.29 0.10820 YES YES
36 b1 3142.23 2.50899 YES YES