Dicyanopyridin • NiPorph Komplex - IR unskaliert PBE/DZP
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zurück: CyanoPorph • Ligand 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 [NiPorph · 2 Cyanopyridin], unskaliert:
Datei:PBE-DZP Niporph Cyanopyridin 2zu1 coplanar-t.IR.pseudo.log
rechte Maustaste/Modell ... zur Auswahl der anzuzeigenden Schwingung
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</script> <uploadedFileContents>PBE-DZP_Niporph_Cyanopyridin_2zu1_coplanar-t.IR.pseudo.log</uploadedFileContents> </jmolApplet>
</jmol> CNPy-Porph Streckschwingung bei 2267 Wellenzahlen
Datei:Niporph Cyanopyridin 2zu1 coplanar-t IR unskaliert mit banden.zip
vibrational spectrum:
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 a 8.97 0.00594 YES YES
8 b 13.74 0.00138 YES YES
9 b 15.79 0.31666 YES YES
10 a 16.23 0.03322 YES YES
11 b 19.99 0.00413 YES YES
12 a 20.22 0.00160 YES YES
13 b 22.06 0.00259 YES YES
14 a 22.83 0.00002 YES YES
15 b 23.29 0.00639 YES YES
16 a 24.06 0.00028 YES YES
17 b 26.02 0.00357 YES YES
18 b 26.80 0.09217 YES YES
19 b 34.49 0.29895 YES YES
20 b 38.10 0.10916 YES YES
21 a 45.75 0.00377 YES YES
22 a 45.80 0.00019 YES YES
23 b 52.61 0.03403 YES YES
24 a 52.85 0.00248 YES YES
25 a 60.51 0.00921 YES YES
26 a 63.20 0.00005 YES YES
27 b 74.54 0.00237 YES YES
28 a 75.13 0.04841 YES YES
29 a 80.73 0.00011 YES YES
30 b 85.99 4.68488 YES YES
31 a 101.30 0.00060 YES YES
32 b 101.52 0.03636 YES YES
33 b 103.25 0.07201 YES YES
34 b 106.15 1.74933 YES YES
35 a 106.91 0.00037 YES YES
36 b 107.08 0.15209 YES YES
37 b 110.88 0.14127 YES YES
38 b 114.59 6.23594 YES YES
39 a 125.40 0.00100 YES YES
40 a 128.59 0.22984 YES YES
41 b 130.43 0.10318 YES YES
42 a 130.47 0.00046 YES YES
43 b 130.97 0.06260 YES YES
44 a 130.99 0.00020 YES YES
45 a 140.16 0.06066 YES YES
46 a 150.57 1.92605 YES YES
47 b 159.72 0.00125 YES YES
48 b 163.05 0.00852 YES YES