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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

MP4/3-21G

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 A1 2766 2682   54 A1   2628  
2 A1 2739 2657   47 A1   2610  
3 A1 1918 1860   16 A1   1844  
4 A1 1230 1193   67 A1   1126  
5 A1 1017 986   1 A1   985  
6 A1 790 766   -33 A1   799  
7 A1 720 699   -3 A1   702  
8 A2 1382 1340           
9 A2 770 746           
10 B1 1856 1800           
11 B1 1050 1018           
12 B1 745 722   -19 B1   741 B1 and B2 switched
13 B1 642 622   382 B1   240 B1 and B2 switched
14 B2 2727 2645   35 B2   2610 B1 and B2 switched
15 B2 1673 1623           
16 B2 792 768   -268 B2   1036 B1 and B2 switched
17 B2 726 704   -81 B2   785 B1 and B2 switched
18 B2 451 437   -163 B2   600 B1 and B2 switched
19 E 2734 2652   42 E   2610  
20 E 1867 1811   11 E   1800  
21 E 1520 1474   -160 E   1634  
22 E 1130 1096   -313 E   1409  
23 E 934 906   -130 E   1036  
24 E 905 878   -14 E   892  
25 E 791 768   58 E   710  
26 E 618 599   -19 E   618  
27 E 559 542           
The calculated vibrational frequencies were scaled by 0.9698

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.