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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

PBEPBE/6-31G

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 2710 2673   45 A1   2628  
2 A1 2696 2659   49 A1   2610  
3 A1 1940 1914   70 A1   1844  
4 A1 1153 1138   12 A1   1126  
5 A1 994 981   -4 A1   985  
6 A1 788 777   -22 A1   799  
7 A1 705 695   -7 A1   702  
8 A2 1366 1347           
9 A2 831 820           
10 B1 1912 1885           
11 B1 1009 995           
12 B1 758 748   7 B1   741 B1 and B2 switched
13 B1 629 620   380 B1   240 B1 and B2 switched
14 B2 2684 2647   37 B2   2610 B1 and B2 switched
15 B2 1619 1597           
16 B2 781 770   -266 B2   1036 B1 and B2 switched
17 B2 713 703   -82 B2   785 B1 and B2 switched
18 B2 466 460   -140 B2   600 B1 and B2 switched
19 E 2694 2657   47 E   2610  
20 E 1907 1880   80 E   1800  
21 E 1487 1467   -167 E   1634  
22 E 1065 1050   -359 E   1409  
23 E 922 910   -126 E   1036  
24 E 900 888   -4 E   892  
25 E 793 782   72 E   710  
26 E 616 607   -11 E   618  
27 E 576 568           
The calculated vibrational frequencies were scaled by 0.9862

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.