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Compare vibrational frequencies in CCCBDB for B12H12-- (Dodecahydrododecaborate(2-))

B2PLYP=FULLultrafine/cc-pVDZ

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 Ag 2580 2472   -46 Ag   2518  
2 Ag 745 714   -29 Ag   743  
3 Gg 926 888    T1g      
4 Gg 926 888    T1g      
5 Gg 926 888    T1g      
6 Gg 926 888   -1592 T1u   2480  
7 Gg 660 632   -1848 T1u   2480  
8 Gg 660 632   -1848 T1u   2480  
9 Gg 660 632   -438 T1u   1070  
10 Gg 660 632   -438 T1u   1070  
11 Gu 864 828   -242 T1u   1070  
12 Gu 864 828   108 T1u   720  
13 Gu 864 828   108 T1u   720  
14 Gu 864 828   108 T1u   720  
15 Gu 742 711    T2u      
16 Gu 742 711    T2u      
17 Gu 742 711    T2u      
18 Gu 742 711    T2u      
19 Hg 2522 2417    T2u      
20 Hg 2522 2417    T2u      
21 Hg 2522 2417    Gg      
22 Hg 2522 2417    Gg      
23 Hg 2522 2417    Gg      
24 Hg 950 910    Gg      
25 Hg 950 910    Gg      
26 Hg 950 910    Gg      
27 Hg 950 910    Gg      
28 Hg 950 910    Gg      
29 Hg 753 721    Gu      
30 Hg 753 721    Gu      
31 Hg 753 721    Gu      
32 Hg 753 721    Gu      
33 Hg 753 721    Gu      
34 Hg 571 547    Gu      
35 Hg 571 547    Gu      
36 Hg 571 547    Gu      
37 Hg 571 547   -1928 Hg   2475  
38 Hg 571 547   -1928 Hg   2475  
39 Hu 932 893   -1582 Hg   2475  
40 Hu 932 893   -1582 Hg   2475  
41 Hu 932 893   -1582 Hg   2475  
42 Hu 932 893   -56 Hg   949  
43 Hu 932 893   -56 Hg   949  
44 Hu 523 501   -448 Hg   949  
45 Hu 523 501   -448 Hg   949  
46 Hu 523 501   -448 Hg   949  
47 Hu 523 501   -269 Hg   770  
48 Hu 523 501   -269 Hg   770  
49 T1g 945 905   135 Hg   770  
50 T1u 2541 2435   1851 Hg   584  
51 T1u 1065 1020   436 Hg   584  
52 T1u 703 674    Hu      
53 T2u 2514 2409    Hu      
54 T2u 756 724    Hu      
The calculated vibrational frequencies were scaled by 0.9582

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.